2-tert-butyl-1-chloro-4-methylbenzene;2,5-dimethyl-1-(4-methylpentyl)-3-(trifluoromethyl)benzene;4-[2,5-dimethyl-3-(trifluoromethyl)phenyl]-1-methyl-3,6-dihydro-2H-pyridine;1-[[2,5-dimethyl-3-(trifluoromethyl)phenyl]methyl]pyrrolidine;4-[2,3-dimethyl-5-(trifluoromethyl)phenyl]-1,4-oxazepane;4-[2,5-dimethyl-3-(trifluoromethyl)phenyl]-1,2,3,6-tetrahydropyridine;1-(2-methoxyethyl)-4-[3-methyl-5-(trifluoromethoxy)phenyl]piperazine;2-methyl-4-[3-methyl-5-(trifluoromethyl)phenyl]morpholine

C111H143ClF21N7O4 — CID 160606787

IUPAC2-tert-butyl-1-chloro-4-methylbenzene;2,5-dimethyl-1-(4-methylpentyl)-3-(trifluoromethyl)benzene;4-[2,5-dimethyl-3-(trifluoromethyl)phenyl]-1-methyl-3,6-dihydro-2H-pyridine;1-[[2,5-dimethyl-3-(trifluoromethyl)phenyl]methyl]pyrrolidine;4-[2,3-dimethyl-5-(trifluoromethyl)phenyl]-1,4-oxazepane;4-[2,5-dimethyl-3-(trifluoromethyl)phenyl]-1,2,3,6-tetrahydropyridine;1-(2-methoxyethyl)-4-[3-methyl-5-(trifluoromethoxy)phenyl]piperazine;2-methyl-4-[3-methyl-5-(trifluoromethyl)phenyl]morpholine
SMILESCOCCN1CCN(c2cc(C)cc(OC(F)(F)F)c2)CC1.Cc1cc(C(F)(F)F)cc(N2CCCOCC2)c1C.Cc1cc(C2=CCN(C)CC2)c(C)c(C(F)(F)F)c1.Cc1cc(C2=CCNCC2)c(C)c(C(F)(F)F)c1.Cc1cc(CCCC(C)C)c(C)c(C(F)(F)F)c1.Cc1cc(CN2CCCC2)c(C)c(C(F)(F)F)c1.Cc1cc(N2CCOC(C)C2)cc(C(F)(F)F)c1.Cc1ccc(Cl)c(C(C)(C)C)c1
InChIInChI=1S/C15H21F3N2O2.C15H18F3N.C15H21F3.C14H18F3NO.C14H16F3N.C14H18F3N.C13H16F3NO.C11H15Cl/c1-12-9-13(11-14(10-12)22-15(16,17)18)20-5-3-19(4-6-20)7-8-21-2;1-10-8-13(12-4-6-19(3)7-5-12)11(2)14(9-10)15(16,17)18;1-10(2)6-5-7-13-8-11(3)9-14(12(13)4)15(16,17)18;1-10-8-12(14(15,16)17)9-13(11(10)2)18-4-3-6-19-7-5-18;1-9-7-12(11-3-5-18-6-4-11)10(2)13(8-9)14(15,16)17;1-10-7-12(9-18-5-3-4-6-18)11(2)13(8-10)14(15,16)17;1-9-5-11(13(14,15)16)7-12(6-9)17-3-4-18-10(2)8-17;1-8-5-6-10(12)9(7-8)11(2,3)4/h9-11H,3-8H2,1-2H3;4,8-9H,5-7H2,1-3H3;8-10H,5-7H2,1-4H3;8-9H,3-7H2,1-2H3;3,7-8,18H,4-6H2,1-2H3;7-8H,3-6,9H2,1-2H3;5-7,10H,3-4,8H2,1-2H3;5-7H,1-4H3
InChIKeyREYZFMGQFREUKF-UHFFFAOYSA-N
MW2073.82 g/mol
LogP30.35
Rot. Bonds15

About 2-tert-butyl-1-chloro-4-methylbenzene;2,5-dimethyl-1-(4-methylpentyl)-3-(trifluoromethyl)benzene;4-[2,5-dimethyl-3-(trifluoromethyl)phenyl]-1-methyl-3,6-dihydro-2H-pyridine;1-[[2,5-dimethyl-3-(trifluoromethyl)phenyl]methyl]pyrrolidine;4-[2,3-dimethyl-5-(trifluoromethyl)phenyl]-1,4-oxazepane;4-[2,5-dimethyl-3-(trifluoromethyl)phenyl]-1,2,3,6-tetrahydropyridine;1-(2-methoxyethyl)-4-[3-methyl-5-(trifluoromethoxy)phenyl]piperazine;2-methyl-4-[3-methyl-5-(trifluoromethyl)phenyl]morpholine

2-tert-butyl-1-chloro-4-methylbenzene;2,5-dimethyl-1-(4-methylpentyl)-3-(trifluoromethyl)benzene;4-[2,5-dimethyl-3-(trifluoromethyl)phenyl]-1-methyl-3,6-dihydro-2H-pyridine;1-[[2,5-dimethyl-3-(trifluoromethyl)phenyl]methyl]pyrrolidine;4-[2,3-dimethyl-5-(trifluoromethyl)phenyl]-1,4-oxazepane;4-[2,5-dimethyl-3-(trifluoromethyl)phenyl]-1,2,3,6-tetrahydropyridine;1-(2-methoxyethyl)-4-[3-methyl-5-(trifluoromethoxy)phenyl]piperazine;2-methyl-4-[3-methyl-5-(trifluoromethyl)phenyl]morpholine (PubChem CID 160606787) has the molecular formula C111H143ClF21N7O4 and a molecular weight of 2073.82 g/mol. Its IUPAC name is 2-tert-butyl-1-chloro-4-methylbenzene;2,5-dimethyl-1-(4-methylpentyl)-3-(trifluoromethyl)benzene;4-[2,5-dimethyl-3-(trifluoromethyl)phenyl]-1-methyl-3,6-dihydro-2H-pyridine;1-[[2,5-dimethyl-3-(trifluoromethyl)phenyl]methyl]pyrrolidine;4-[2,3-dimethyl-5-(trifluoromethyl)phenyl]-1,4-oxazepane;4-[2,5-dimethyl-3-(trifluoromethyl)phenyl]-1,2,3,6-tetrahydropyridine;1-(2-methoxyethyl)-4-[3-methyl-5-(trifluoromethoxy)phenyl]piperazine;2-methyl-4-[3-methyl-5-(trifluoromethyl)phenyl]morpholine.

Molecular Properties

Compound Name2-tert-butyl-1-chloro-4-methylbenzene;2,5-dimethyl-1-(4-methylpentyl)-3-(trifluoromethyl)benzene;4-[2,5-dimethyl-3-(trifluoromethyl)phenyl]-1-methyl-3,6-dihydro-2H-pyridine;1-[[2,5-dimethyl-3-(trifluoromethyl)phenyl]methyl]pyrrolidine;4-[2,3-dimethyl-5-(trifluoromethyl)phenyl]-1,4-oxazepane;4-[2,5-dimethyl-3-(trifluoromethyl)phenyl]-1,2,3,6-tetrahydropyridine;1-(2-methoxyethyl)-4-[3-methyl-5-(trifluoromethoxy)phenyl]piperazine;2-methyl-4-[3-methyl-5-(trifluoromethyl)phenyl]morpholine
PubChem CID160606787
Molecular FormulaC111H143ClF21N7O4
Molecular Weight2073.82 g/mol
Exact Mass2072.06
IUPAC Name2-tert-butyl-1-chloro-4-methylbenzene;2,5-dimethyl-1-(4-methylpentyl)-3-(trifluoromethyl)benzene;4-[2,5-dimethyl-3-(trifluoromethyl)phenyl]-1-methyl-3,6-dihydro-2H-pyridine;1-[[2,5-dimethyl-3-(trifluoromethyl)phenyl]methyl]pyrrolidine;4-[2,3-dimethyl-5-(trifluoromethyl)phenyl]-1,4-oxazepane;4-[2,5-dimethyl-3-(trifluoromethyl)phenyl]-1,2,3,6-tetrahydropyridine;1-(2-methoxyethyl)-4-[3-methyl-5-(trifluoromethoxy)phenyl]piperazine;2-methyl-4-[3-methyl-5-(trifluoromethyl)phenyl]morpholine
SMILESCOCCN1CCN(c2cc(C)cc(OC(F)(F)F)c2)CC1.Cc1cc(C(F)(F)F)cc(N2CCCOCC2)c1C.Cc1cc(C2=CCN(C)CC2)c(C)c(C(F)(F)F)c1.Cc1cc(C2=CCNCC2)c(C)c(C(F)(F)F)c1.Cc1cc(CCCC(C)C)c(C)c(C(F)(F)F)c1.Cc1cc(CN2CCCC2)c(C)c(C(F)(F)F)c1.Cc1cc(N2CCOC(C)C2)cc(C(F)(F)F)c1.Cc1ccc(Cl)c(C(C)(C)C)c1
InChIInChI=1S/C15H21F3N2O2.C15H18F3N.C15H21F3.C14H18F3NO.C14H16F3N.C14H18F3N.C13H16F3NO.C11H15Cl/c1-12-9-13(11-14(10-12)22-15(16,17)18)20-5-3-19(4-6-20)7-8-21-2;1-10-8-13(12-4-6-19(3)7-5-12)11(2)14(9-10)15(16,17)18;1-10(2)6-5-7-13-8-11(3)9-14(12(13)4)15(16,17)18;1-10-8-12(14(15,16)17)9-13(11(10)2)18-4-3-6-19-7-5-18;1-9-7-12(11-3-5-18-6-4-11)10(2)13(8-9)14(15,16)17;1-10-7-12(9-18-5-3-4-6-18)11(2)13(8-10)14(15,16)17;1-9-5-11(13(14,15)16)7-12(6-9)17-3-4-18-10(2)8-17;1-8-5-6-10(12)9(7-8)11(2,3)4/h9-11H,3-8H2,1-2H3;4,8-9H,5-7H2,1-3H3;8-10H,5-7H2,1-4H3;8-9H,3-7H2,1-2H3;3,7-8,18H,4-6H2,1-2H3;7-8H,3-6,9H2,1-2H3;5-7,10H,3-4,8H2,1-2H3;5-7H,1-4H3
InChIKeyREYZFMGQFREUKF-UHFFFAOYSA-N
XLogP30.35
TPSA68.39 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds15
Heavy Atoms144
Complexity

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002073.82
LogP ≤ 530.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze 2-tert-butyl-1-chloro-4-methylbenzene;2,5-dimethyl-1-(4-methylpentyl)-3-(trifluoromethyl)benzene;4-[2,5-dimethyl-3-(trifluoromethyl)phenyl]-1-methyl-3,6-dihydro-2H-pyridine;1-[[2,5-dimethyl-3-(trifluoromethyl)phenyl]methyl]pyrrolidine;4-[2,3-dimethyl-5-(trifluoromethyl)phenyl]-1,4-oxazepane;4-[2,5-dimethyl-3-(trifluoromethyl)phenyl]-1,2,3,6-tetrahydropyridine;1-(2-methoxyethyl)-4-[3-methyl-5-(trifluoromethoxy)phenyl]piperazine;2-methyl-4-[3-methyl-5-(trifluoromethyl)phenyl]morpholine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-1-chloro-4-methylbenzene;2,5-dimethyl-1-(4-methylpentyl)-3-(trifluoromethyl)benzene;4-[2,5-dimethyl-3-(trifluoromethyl)phenyl]-1-methyl-3,6-dihydro-2H-pyridine;1-[[2,5-dimethyl-3-(trifluoromethyl)phenyl]methyl]pyrrolidine;4-[2,3-dimethyl-5-(trifluoromethyl)phenyl]-1,4-oxazepane;4-[2,5-dimethyl-3-(trifluoromethyl)phenyl]-1,2,3,6-tetrahydropyridine;1-(2-methoxyethyl)-4-[3-methyl-5-(trifluoromethoxy)phenyl]piperazine;2-methyl-4-[3-methyl-5-(trifluoromethyl)phenyl]morpholine?
The IUPAC name of 2-tert-butyl-1-chloro-4-methylbenzene;2,5-dimethyl-1-(4-methylpentyl)-3-(trifluoromethyl)benzene;4-[2,5-dimethyl-3-(trifluoromethyl)phenyl]-1-methyl-3,6-dihydro-2H-pyridine;1-[[2,5-dimethyl-3-(trifluoromethyl)phenyl]methyl]pyrrolidine;4-[2,3-dimethyl-5-(trifluoromethyl)phenyl]-1,4-oxazepane;4-[2,5-dimethyl-3-(trifluoromethyl)phenyl]-1,2,3,6-tetrahydropyridine;1-(2-methoxyethyl)-4-[3-methyl-5-(trifluoromethoxy)phenyl]piperazine;2-methyl-4-[3-methyl-5-(trifluoromethyl)phenyl]morpholine (CID 160606787) is 2-tert-butyl-1-chloro-4-methylbenzene;2,5-dimethyl-1-(4-methylpentyl)-3-(trifluoromethyl)benzene;4-[2,5-dimethyl-3-(trifluoromethyl)phenyl]-1-methyl-3,6-dihydro-2H-pyridine;1-[[2,5-dimethyl-3-(trifluoromethyl)phenyl]methyl]pyrrolidine;4-[2,3-dimethyl-5-(trifluoromethyl)phenyl]-1,4-oxazepane;4-[2,5-dimethyl-3-(trifluoromethyl)phenyl]-1,2,3,6-tetrahydropyridine;1-(2-methoxyethyl)-4-[3-methyl-5-(trifluoromethoxy)phenyl]piperazine;2-methyl-4-[3-methyl-5-(trifluoromethyl)phenyl]morpholine.
What is the SMILES notation for 2-tert-butyl-1-chloro-4-methylbenzene;2,5-dimethyl-1-(4-methylpentyl)-3-(trifluoromethyl)benzene;4-[2,5-dimethyl-3-(trifluoromethyl)phenyl]-1-methyl-3,6-dihydro-2H-pyridine;1-[[2,5-dimethyl-3-(trifluoromethyl)phenyl]methyl]pyrrolidine;4-[2,3-dimethyl-5-(trifluoromethyl)phenyl]-1,4-oxazepane;4-[2,5-dimethyl-3-(trifluoromethyl)phenyl]-1,2,3,6-tetrahydropyridine;1-(2-methoxyethyl)-4-[3-methyl-5-(trifluoromethoxy)phenyl]piperazine;2-methyl-4-[3-methyl-5-(trifluoromethyl)phenyl]morpholine?
The canonical SMILES for 2-tert-butyl-1-chloro-4-methylbenzene;2,5-dimethyl-1-(4-methylpentyl)-3-(trifluoromethyl)benzene;4-[2,5-dimethyl-3-(trifluoromethyl)phenyl]-1-methyl-3,6-dihydro-2H-pyridine;1-[[2,5-dimethyl-3-(trifluoromethyl)phenyl]methyl]pyrrolidine;4-[2,3-dimethyl-5-(trifluoromethyl)phenyl]-1,4-oxazepane;4-[2,5-dimethyl-3-(trifluoromethyl)phenyl]-1,2,3,6-tetrahydropyridine;1-(2-methoxyethyl)-4-[3-methyl-5-(trifluoromethoxy)phenyl]piperazine;2-methyl-4-[3-methyl-5-(trifluoromethyl)phenyl]morpholine is COCCN1CCN(c2cc(C)cc(OC(F)(F)F)c2)CC1.Cc1cc(C(F)(F)F)cc(N2CCCOCC2)c1C.Cc1cc(C2=CCN(C)CC2)c(C)c(C(F)(F)F)c1.Cc1cc(C2=CCNCC2)c(C)c(C(F)(F)F)c1.Cc1cc(CCCC(C)C)c(C)c(C(F)(F)F)c1.Cc1cc(CN2CCCC2)c(C)c(C(F)(F)F)c1.Cc1cc(N2CCOC(C)C2)cc(C(F)(F)F)c1.Cc1ccc(Cl)c(C(C)(C)C)c1.
What is the InChIKey of 2-tert-butyl-1-chloro-4-methylbenzene;2,5-dimethyl-1-(4-methylpentyl)-3-(trifluoromethyl)benzene;4-[2,5-dimethyl-3-(trifluoromethyl)phenyl]-1-methyl-3,6-dihydro-2H-pyridine;1-[[2,5-dimethyl-3-(trifluoromethyl)phenyl]methyl]pyrrolidine;4-[2,3-dimethyl-5-(trifluoromethyl)phenyl]-1,4-oxazepane;4-[2,5-dimethyl-3-(trifluoromethyl)phenyl]-1,2,3,6-tetrahydropyridine;1-(2-methoxyethyl)-4-[3-methyl-5-(trifluoromethoxy)phenyl]piperazine;2-methyl-4-[3-methyl-5-(trifluoromethyl)phenyl]morpholine?
The InChIKey is REYZFMGQFREUKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21F3N2O2.C15H18F3N.C15H21F3.C14H18F3NO.C14H16F3N.C14H18F3N.C13H16F3NO.C11H15Cl/c1-12-9-13(11-14(10-12)22-15(16,17)18)20-5-3-19(4-6-20)7-8-21-2;1-10-8-13(12-4-6-19(3)7-5-12)11(2)14(9-10)15(16,17)18;1-10(2)6-5-7-13-8-11(3)9-14(12(13)4)15(16,17)18;1-10-8-12(14(15,16)17)9-13(11(10)2)18-4-3-6-19-7-5-18;1-9-7-12(11-3-5-18-6-4-11)10(2)13(8-9)14(15,16)17;1-10-7-12(9-18-5-3-4-6-18)11(2)13(8-10)14(15,16)17;1-9-5-11(13(14,15)16)7-12(6-9)17-3-4-18-10(2)8-17;1-8-5-6-10(12)9(7-8)11(2,3)4/h9-11H,3-8H2,1-2H3;4,8-9H,5-7H2,1-3H3;8-10H,5-7H2,1-4H3;8-9H,3-7H2,1-2H3;3,7-8,18H,4-6H2,1-2H3;7-8H,3-6,9H2,1-2H3;5-7,10H,3-4,8H2,1-2H3;5-7H,1-4H3.
What are the key properties of 2-tert-butyl-1-chloro-4-methylbenzene;2,5-dimethyl-1-(4-methylpentyl)-3-(trifluoromethyl)benzene;4-[2,5-dimethyl-3-(trifluoromethyl)phenyl]-1-methyl-3,6-dihydro-2H-pyridine;1-[[2,5-dimethyl-3-(trifluoromethyl)phenyl]methyl]pyrrolidine;4-[2,3-dimethyl-5-(trifluoromethyl)phenyl]-1,4-oxazepane;4-[2,5-dimethyl-3-(trifluoromethyl)phenyl]-1,2,3,6-tetrahydropyridine;1-(2-methoxyethyl)-4-[3-methyl-5-(trifluoromethoxy)phenyl]piperazine;2-methyl-4-[3-methyl-5-(trifluoromethyl)phenyl]morpholine?
2-tert-butyl-1-chloro-4-methylbenzene;2,5-dimethyl-1-(4-methylpentyl)-3-(trifluoromethyl)benzene;4-[2,5-dimethyl-3-(trifluoromethyl)phenyl]-1-methyl-3,6-dihydro-2H-pyridine;1-[[2,5-dimethyl-3-(trifluoromethyl)phenyl]methyl]pyrrolidine;4-[2,3-dimethyl-5-(trifluoromethyl)phenyl]-1,4-oxazepane;4-[2,5-dimethyl-3-(trifluoromethyl)phenyl]-1,2,3,6-tetrahydropyridine;1-(2-methoxyethyl)-4-[3-methyl-5-(trifluoromethoxy)phenyl]piperazine;2-methyl-4-[3-methyl-5-(trifluoromethyl)phenyl]morpholine has a molecular weight of 2073.82 g/mol, XLogP of 30.35, 15 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-1-chloro-4-methylbenzene;2,5-dimethyl-1-(4-methylpentyl)-3-(trifluoromethyl)benzene;4-[2,5-dimethyl-3-(trifluoromethyl)phenyl]-1-methyl-3,6-dihydro-2H-pyridine;1-[[2,5-dimethyl-3-(trifluoromethyl)phenyl]methyl]pyrrolidine;4-[2,3-dimethyl-5-(trifluoromethyl)phenyl]-1,4-oxazepane;4-[2,5-dimethyl-3-(trifluoromethyl)phenyl]-1,2,3,6-tetrahydropyridine;1-(2-methoxyethyl)-4-[3-methyl-5-(trifluoromethoxy)phenyl]piperazine;2-methyl-4-[3-methyl-5-(trifluoromethyl)phenyl]morpholine is sourced from PubChem (CID 160606787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).