2-chloro-5-propan-2-ylpyridine;cumene;2-fluoro-5-propan-2-ylpyridine;1-methoxy-4-propan-2-ylbenzene;2-methoxy-6-propan-2-ylpyrazine;5-methyl-2-propan-2-ylpyrimidine;1-nitro-4-propan-2-ylbenzene;1-phenoxy-4-propan-2-ylbenzene;1-propan-2-yl-4-(trifluoromethyl)benzene

C85H108ClF4N7O5 — CID 158830665

IUPAC2-chloro-5-propan-2-ylpyridine;cumene;2-fluoro-5-propan-2-ylpyridine;1-methoxy-4-propan-2-ylbenzene;2-methoxy-6-propan-2-ylpyrazine;5-methyl-2-propan-2-ylpyrimidine;1-nitro-4-propan-2-ylbenzene;1-phenoxy-4-propan-2-ylbenzene;1-propan-2-yl-4-(trifluoromethyl)benzene
SMILESCC(C)c1ccc(C(F)(F)F)cc1.CC(C)c1ccc(Cl)nc1.CC(C)c1ccc(F)nc1.CC(C)c1ccc(Oc2ccccc2)cc1.CC(C)c1ccc([N+](=O)[O-])cc1.CC(C)c1ccccc1.COc1ccc(C(C)C)cc1.COc1cncc(C(C)C)n1.Cc1cnc(C(C)C)nc1
InChIInChI=1S/C15H16O.C10H11F3.C10H14O.C9H11NO2.C9H12.C8H10ClN.C8H10FN.C8H12N2O.C8H12N2/c1-12(2)13-8-10-15(11-9-13)16-14-6-4-3-5-7-14;1-7(2)8-3-5-9(6-4-8)10(11,12)13;1-8(2)9-4-6-10(11-3)7-5-9;1-7(2)8-3-5-9(6-4-8)10(11)12;1-8(2)9-6-4-3-5-7-9;2*1-6(2)7-3-4-8(9)10-5-7;1-6(2)7-4-9-5-8(10-7)11-3;1-6(2)8-9-4-7(3)5-10-8/h3-12H,1-2H3;3-7H,1-2H3;4-8H,1-3H3;3-7H,1-2H3;3-8H,1-2H3;2*3-6H,1-2H3;4-6H,1-3H3;4-6H,1-3H3
InChIKeyIWZQJGHJDHBTBS-UHFFFAOYSA-N
MW1419.29 g/mol
LogP25.50
Rot. Bonds14

About 2-chloro-5-propan-2-ylpyridine;cumene;2-fluoro-5-propan-2-ylpyridine;1-methoxy-4-propan-2-ylbenzene;2-methoxy-6-propan-2-ylpyrazine;5-methyl-2-propan-2-ylpyrimidine;1-nitro-4-propan-2-ylbenzene;1-phenoxy-4-propan-2-ylbenzene;1-propan-2-yl-4-(trifluoromethyl)benzene

2-chloro-5-propan-2-ylpyridine;cumene;2-fluoro-5-propan-2-ylpyridine;1-methoxy-4-propan-2-ylbenzene;2-methoxy-6-propan-2-ylpyrazine;5-methyl-2-propan-2-ylpyrimidine;1-nitro-4-propan-2-ylbenzene;1-phenoxy-4-propan-2-ylbenzene;1-propan-2-yl-4-(trifluoromethyl)benzene (PubChem CID 158830665) has the molecular formula C85H108ClF4N7O5 and a molecular weight of 1419.29 g/mol. Its IUPAC name is 2-chloro-5-propan-2-ylpyridine;cumene;2-fluoro-5-propan-2-ylpyridine;1-methoxy-4-propan-2-ylbenzene;2-methoxy-6-propan-2-ylpyrazine;5-methyl-2-propan-2-ylpyrimidine;1-nitro-4-propan-2-ylbenzene;1-phenoxy-4-propan-2-ylbenzene;1-propan-2-yl-4-(trifluoromethyl)benzene.

Molecular Properties

Compound Name2-chloro-5-propan-2-ylpyridine;cumene;2-fluoro-5-propan-2-ylpyridine;1-methoxy-4-propan-2-ylbenzene;2-methoxy-6-propan-2-ylpyrazine;5-methyl-2-propan-2-ylpyrimidine;1-nitro-4-propan-2-ylbenzene;1-phenoxy-4-propan-2-ylbenzene;1-propan-2-yl-4-(trifluoromethyl)benzene
PubChem CID158830665
Molecular FormulaC85H108ClF4N7O5
Molecular Weight1419.29 g/mol
Exact Mass1417.80
IUPAC Name2-chloro-5-propan-2-ylpyridine;cumene;2-fluoro-5-propan-2-ylpyridine;1-methoxy-4-propan-2-ylbenzene;2-methoxy-6-propan-2-ylpyrazine;5-methyl-2-propan-2-ylpyrimidine;1-nitro-4-propan-2-ylbenzene;1-phenoxy-4-propan-2-ylbenzene;1-propan-2-yl-4-(trifluoromethyl)benzene
SMILESCC(C)c1ccc(C(F)(F)F)cc1.CC(C)c1ccc(Cl)nc1.CC(C)c1ccc(F)nc1.CC(C)c1ccc(Oc2ccccc2)cc1.CC(C)c1ccc([N+](=O)[O-])cc1.CC(C)c1ccccc1.COc1ccc(C(C)C)cc1.COc1cncc(C(C)C)n1.Cc1cnc(C(C)C)nc1
InChIInChI=1S/C15H16O.C10H11F3.C10H14O.C9H11NO2.C9H12.C8H10ClN.C8H10FN.C8H12N2O.C8H12N2/c1-12(2)13-8-10-15(11-9-13)16-14-6-4-3-5-7-14;1-7(2)8-3-5-9(6-4-8)10(11,12)13;1-8(2)9-4-6-10(11-3)7-5-9;1-7(2)8-3-5-9(6-4-8)10(11)12;1-8(2)9-6-4-3-5-7-9;2*1-6(2)7-3-4-8(9)10-5-7;1-6(2)7-4-9-5-8(10-7)11-3;1-6(2)8-9-4-7(3)5-10-8/h3-12H,1-2H3;3-7H,1-2H3;4-8H,1-3H3;3-7H,1-2H3;3-8H,1-2H3;2*3-6H,1-2H3;4-6H,1-3H3;4-6H,1-3H3
InChIKeyIWZQJGHJDHBTBS-UHFFFAOYSA-N
XLogP25.50
TPSA148.17 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds14
Heavy Atoms102
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001419.29
LogP ≤ 525.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

CID 157111127
CID 157111127
CID 157231012
CID 157231012
CID 157692924
CID 157692924
CID 157720778
CID 157720778
3-Chloro-2-propan-2-ylpyridine;5-chloro-4-propan-2-ylpyrimidine;3-fluoro-2-propan-2-ylpyridine;5-fluoro-4-propan-2-ylpyrimidine;methane;tris(1-methyl-4-propan-2-ylbenzene);tetrakis(4-methyl-2-propan-2-ylpyridine);1-propan-2-yl-4-(trifluoromethoxy)benzene;bis(2-propan-2-yl-3-(trifluoromethoxy)pyridine);bis(2-propan-2-yl-3-(trifluoromethyl)pyridine)
CID 157896641
2-(Difluoromethoxy)propane;3-fluoro-5-methoxy-2-propan-2-ylpyridine;1-fluoro-2-propan-2-ylbenzene;1-fluoro-3-propan-2-ylbenzene;1-fluoro-4-propan-2-ylbenzene;3-fluoro-2-propan-2-ylpyridine;5-fluoro-2-propan-2-ylpyridine;5-methoxy-2-propan-2-ylpyridine;4-(3-methylbutyl)morpholine;1-(3-methylbutyl)piperidine;2-methyl-3-propan-2-ylpyridine;2-methyl-6-propan-2-ylpyridine;2-methyl-4-propan-2-ylpyrimidine;4-[2-(4-propan-2-ylphenyl)ethyl]morpholine;4-(4-propan-2-ylphenyl)morpholine;2-(5-propan-2-ylpyrazin-2-yl)propan-2-ol;2-propan-2-ylpyridine;3-propan-2-ylpyridine;4-(6-propan-2-yl-3-pyridinyl)morpholine;2-(6-propan-2-yl-2-pyridinyl)propan-2-ol;2-(trifluoromethoxy)propane
CID 158626230
CID 159054946
CID 159054946
CID 159297519
CID 159297519
5-(4-Chlorophenyl)-2-propan-2-ylpyridine;1,2-dichloro-4-propan-2-ylbenzene;5-(4-fluoro-3-methylphenyl)-2-propan-2-ylpyridine;5-(4-fluoro-3-methylphenyl)-2-propan-2-ylpyrimidine;5-(4-fluorophenyl)-2-propan-2-ylpyridine;5-(4-methylphenyl)-2-propan-2-ylpyridine;2-methyl-4-(6-propan-2-yl-3-pyridinyl)pyridine;1-phenoxy-4-propan-2-ylbenzene;4-propan-2-yl-1-[4-(trifluoromethyl)phenyl]imidazole
CID 159402810
CID 160218168
CID 160218168
CID 160845597
CID 160845597
5-Azido-2-propan-2-ylpyridine;1-chloro-4-propan-2-ylbenzene;cumene;1-fluoro-4-propan-2-ylbenzene;methane;1-methoxy-4-propan-2-ylbenzene;2-methoxy-5-propan-2-ylpyridine;1-methyl-3-propan-2-ylbenzene;bis(1-methyl-4-propan-2-ylbenzene);tris(2-methyl-6-propan-2-ylpyridine);1-methyl-2-propan-2-ylpyridin-1-ium;2-propan-2-ylpyridine;3-propan-2-ylpyridine;4-propan-2-ylpyridine;1-(5-propan-2-yl-3-pyridinyl)ethenamine;5-propan-2-ylpyrimidine;1-propan-2-yl-4-(trifluoromethyl)benzene
CID 161124713

Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-propan-2-ylpyridine;cumene;2-fluoro-5-propan-2-ylpyridine;1-methoxy-4-propan-2-ylbenzene;2-methoxy-6-propan-2-ylpyrazine;5-methyl-2-propan-2-ylpyrimidine;1-nitro-4-propan-2-ylbenzene;1-phenoxy-4-propan-2-ylbenzene;1-propan-2-yl-4-(trifluoromethyl)benzene?
The IUPAC name of 2-chloro-5-propan-2-ylpyridine;cumene;2-fluoro-5-propan-2-ylpyridine;1-methoxy-4-propan-2-ylbenzene;2-methoxy-6-propan-2-ylpyrazine;5-methyl-2-propan-2-ylpyrimidine;1-nitro-4-propan-2-ylbenzene;1-phenoxy-4-propan-2-ylbenzene;1-propan-2-yl-4-(trifluoromethyl)benzene (CID 158830665) is 2-chloro-5-propan-2-ylpyridine;cumene;2-fluoro-5-propan-2-ylpyridine;1-methoxy-4-propan-2-ylbenzene;2-methoxy-6-propan-2-ylpyrazine;5-methyl-2-propan-2-ylpyrimidine;1-nitro-4-propan-2-ylbenzene;1-phenoxy-4-propan-2-ylbenzene;1-propan-2-yl-4-(trifluoromethyl)benzene.
What is the SMILES notation for 2-chloro-5-propan-2-ylpyridine;cumene;2-fluoro-5-propan-2-ylpyridine;1-methoxy-4-propan-2-ylbenzene;2-methoxy-6-propan-2-ylpyrazine;5-methyl-2-propan-2-ylpyrimidine;1-nitro-4-propan-2-ylbenzene;1-phenoxy-4-propan-2-ylbenzene;1-propan-2-yl-4-(trifluoromethyl)benzene?
The canonical SMILES for 2-chloro-5-propan-2-ylpyridine;cumene;2-fluoro-5-propan-2-ylpyridine;1-methoxy-4-propan-2-ylbenzene;2-methoxy-6-propan-2-ylpyrazine;5-methyl-2-propan-2-ylpyrimidine;1-nitro-4-propan-2-ylbenzene;1-phenoxy-4-propan-2-ylbenzene;1-propan-2-yl-4-(trifluoromethyl)benzene is CC(C)c1ccc(C(F)(F)F)cc1.CC(C)c1ccc(Cl)nc1.CC(C)c1ccc(F)nc1.CC(C)c1ccc(Oc2ccccc2)cc1.CC(C)c1ccc([N+](=O)[O-])cc1.CC(C)c1ccccc1.COc1ccc(C(C)C)cc1.COc1cncc(C(C)C)n1.Cc1cnc(C(C)C)nc1.
What is the InChIKey of 2-chloro-5-propan-2-ylpyridine;cumene;2-fluoro-5-propan-2-ylpyridine;1-methoxy-4-propan-2-ylbenzene;2-methoxy-6-propan-2-ylpyrazine;5-methyl-2-propan-2-ylpyrimidine;1-nitro-4-propan-2-ylbenzene;1-phenoxy-4-propan-2-ylbenzene;1-propan-2-yl-4-(trifluoromethyl)benzene?
The InChIKey is IWZQJGHJDHBTBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16O.C10H11F3.C10H14O.C9H11NO2.C9H12.C8H10ClN.C8H10FN.C8H12N2O.C8H12N2/c1-12(2)13-8-10-15(11-9-13)16-14-6-4-3-5-7-14;1-7(2)8-3-5-9(6-4-8)10(11,12)13;1-8(2)9-4-6-10(11-3)7-5-9;1-7(2)8-3-5-9(6-4-8)10(11)12;1-8(2)9-6-4-3-5-7-9;2*1-6(2)7-3-4-8(9)10-5-7;1-6(2)7-4-9-5-8(10-7)11-3;1-6(2)8-9-4-7(3)5-10-8/h3-12H,1-2H3;3-7H,1-2H3;4-8H,1-3H3;3-7H,1-2H3;3-8H,1-2H3;2*3-6H,1-2H3;4-6H,1-3H3;4-6H,1-3H3.
What are the key properties of 2-chloro-5-propan-2-ylpyridine;cumene;2-fluoro-5-propan-2-ylpyridine;1-methoxy-4-propan-2-ylbenzene;2-methoxy-6-propan-2-ylpyrazine;5-methyl-2-propan-2-ylpyrimidine;1-nitro-4-propan-2-ylbenzene;1-phenoxy-4-propan-2-ylbenzene;1-propan-2-yl-4-(trifluoromethyl)benzene?
2-chloro-5-propan-2-ylpyridine;cumene;2-fluoro-5-propan-2-ylpyridine;1-methoxy-4-propan-2-ylbenzene;2-methoxy-6-propan-2-ylpyrazine;5-methyl-2-propan-2-ylpyrimidine;1-nitro-4-propan-2-ylbenzene;1-phenoxy-4-propan-2-ylbenzene;1-propan-2-yl-4-(trifluoromethyl)benzene has a molecular weight of 1419.29 g/mol, XLogP of 25.50, 14 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-propan-2-ylpyridine;cumene;2-fluoro-5-propan-2-ylpyridine;1-methoxy-4-propan-2-ylbenzene;2-methoxy-6-propan-2-ylpyrazine;5-methyl-2-propan-2-ylpyrimidine;1-nitro-4-propan-2-ylbenzene;1-phenoxy-4-propan-2-ylbenzene;1-propan-2-yl-4-(trifluoromethyl)benzene is sourced from PubChem (CID 158830665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).