2-chloro-4-methyl-1-propan-2-ylbenzene;1,3-difluoro-5-propan-2-ylbenzene;2-fluoro-1-methyl-4-propan-2-ylbenzene;3-fluoro-5-methyl-2-propan-2-ylpyridine;1-methyl-4-propan-2-ylbenzene;2-propan-2-yl-6-(trifluoromethyl)pyridine

C57H72ClF7N2 — CID 157490798

IUPAC2-chloro-4-methyl-1-propan-2-ylbenzene;1,3-difluoro-5-propan-2-ylbenzene;2-fluoro-1-methyl-4-propan-2-ylbenzene;3-fluoro-5-methyl-2-propan-2-ylpyridine;1-methyl-4-propan-2-ylbenzene;2-propan-2-yl-6-(trifluoromethyl)pyridine
SMILESCC(C)c1cc(F)cc(F)c1.CC(C)c1cccc(C(F)(F)F)n1.Cc1ccc(C(C)C)c(Cl)c1.Cc1ccc(C(C)C)cc1.Cc1ccc(C(C)C)cc1F.Cc1cnc(C(C)C)c(F)c1
InChIInChI=1S/C10H13Cl.C10H13F.C10H14.C9H10F3N.C9H10F2.C9H12FN/c1-7(2)9-5-4-8(3)6-10(9)11;1-7(2)9-5-4-8(3)10(11)6-9;1-8(2)10-6-4-9(3)5-7-10;1-6(2)7-4-3-5-8(13-7)9(10,11)12;1-6(2)7-3-8(10)5-9(11)4-7;1-6(2)9-8(10)4-7(3)5-11-9/h2*4-7H,1-3H3;4-8H,1-3H3;3-6H,1-2H3;3-6H,1-2H3;4-6H,1-3H3
InChIKeyBXGCDVUDWVPEOI-UHFFFAOYSA-N
MW953.66 g/mol
LogP19.11
Rot. Bonds6

About 2-chloro-4-methyl-1-propan-2-ylbenzene;1,3-difluoro-5-propan-2-ylbenzene;2-fluoro-1-methyl-4-propan-2-ylbenzene;3-fluoro-5-methyl-2-propan-2-ylpyridine;1-methyl-4-propan-2-ylbenzene;2-propan-2-yl-6-(trifluoromethyl)pyridine

2-chloro-4-methyl-1-propan-2-ylbenzene;1,3-difluoro-5-propan-2-ylbenzene;2-fluoro-1-methyl-4-propan-2-ylbenzene;3-fluoro-5-methyl-2-propan-2-ylpyridine;1-methyl-4-propan-2-ylbenzene;2-propan-2-yl-6-(trifluoromethyl)pyridine (PubChem CID 157490798) has the molecular formula C57H72ClF7N2 and a molecular weight of 953.66 g/mol. Its IUPAC name is 2-chloro-4-methyl-1-propan-2-ylbenzene;1,3-difluoro-5-propan-2-ylbenzene;2-fluoro-1-methyl-4-propan-2-ylbenzene;3-fluoro-5-methyl-2-propan-2-ylpyridine;1-methyl-4-propan-2-ylbenzene;2-propan-2-yl-6-(trifluoromethyl)pyridine.

Molecular Properties

Compound Name2-chloro-4-methyl-1-propan-2-ylbenzene;1,3-difluoro-5-propan-2-ylbenzene;2-fluoro-1-methyl-4-propan-2-ylbenzene;3-fluoro-5-methyl-2-propan-2-ylpyridine;1-methyl-4-propan-2-ylbenzene;2-propan-2-yl-6-(trifluoromethyl)pyridine
PubChem CID157490798
Molecular FormulaC57H72ClF7N2
Molecular Weight953.66 g/mol
Exact Mass952.53
IUPAC Name2-chloro-4-methyl-1-propan-2-ylbenzene;1,3-difluoro-5-propan-2-ylbenzene;2-fluoro-1-methyl-4-propan-2-ylbenzene;3-fluoro-5-methyl-2-propan-2-ylpyridine;1-methyl-4-propan-2-ylbenzene;2-propan-2-yl-6-(trifluoromethyl)pyridine
SMILESCC(C)c1cc(F)cc(F)c1.CC(C)c1cccc(C(F)(F)F)n1.Cc1ccc(C(C)C)c(Cl)c1.Cc1ccc(C(C)C)cc1.Cc1ccc(C(C)C)cc1F.Cc1cnc(C(C)C)c(F)c1
InChIInChI=1S/C10H13Cl.C10H13F.C10H14.C9H10F3N.C9H10F2.C9H12FN/c1-7(2)9-5-4-8(3)6-10(9)11;1-7(2)9-5-4-8(3)10(11)6-9;1-8(2)10-6-4-9(3)5-7-10;1-6(2)7-4-3-5-8(13-7)9(10,11)12;1-6(2)7-3-8(10)5-9(11)4-7;1-6(2)9-8(10)4-7(3)5-11-9/h2*4-7H,1-3H3;4-8H,1-3H3;3-6H,1-2H3;3-6H,1-2H3;4-6H,1-3H3
InChIKeyBXGCDVUDWVPEOI-UHFFFAOYSA-N
XLogP19.11
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms67
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500953.66
LogP ≤ 519.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 2-chloro-4-methyl-1-propan-2-ylbenzene;1,3-difluoro-5-propan-2-ylbenzene;2-fluoro-1-methyl-4-propan-2-ylbenzene;3-fluoro-5-methyl-2-propan-2-ylpyridine;1-methyl-4-propan-2-ylbenzene;2-propan-2-yl-6-(trifluoromethyl)pyridine with MolForge

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Related Compounds

2-(2-Chlorophenyl)-3-(2,2-dipyridin-3-ylethyl)pyridine
CID 66829616
2-(3-Chlorophenyl)-3-(2,2-dipyridin-3-ylethyl)pyridine
CID 66829709
exo-8-[Bis(2-chlorophenyl)methyl]-3-(5-fluoro-2-pyridinyl)-8-azabicyclo[3.2.1]octane
CID 44248789
4-(3,5-Dichlorophenyl)-1-[[4-[4-[[4-(3,5-dichlorophenyl)pyridin-1-ium-1-yl]methyl]phenyl]phenyl]methyl]pyridin-1-ium dibromide
CID 44396664
2-Chloro-3-[2-[2-(2-chlorophenyl)-3-pyridinyl]-1-pyridin-3-ylethyl]pyridine
CID 137657930
3-[1-[3-chloro-5-[(E)-2-(4-pyridin-4-ylphenyl)ethenyl]phenyl]-2-methylprop-1-enyl]pyridine
CID 122451518
2-(5-chloro-2-fluorophenyl)-5-propan-2-yl-N-pyridin-4-ylpyridin-4-amine
CID 144881581
2-[2-(3-Chlorophenyl)-1-phenylprop-2-enyl]pyridine
CID 12404176
2-Chloro-4-[5-(6-fluoro-3-pyridinyl)-3-pyridinyl]benzonitrile
CID 172445399
1-(3-Chlorophenyl)-4-[(2-fluorophenyl)-(3-propan-2-yl-2-pyridinyl)methyl]piperazine
CID 172451476
2-Chloro-4-[5-(2-fluoro-3-pyridinyl)-3-pyridinyl]benzonitrile
CID 172452741
2-[2-Chloro-4-(trifluoromethyl)phenyl]pyridine
CID 24863802

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-methyl-1-propan-2-ylbenzene;1,3-difluoro-5-propan-2-ylbenzene;2-fluoro-1-methyl-4-propan-2-ylbenzene;3-fluoro-5-methyl-2-propan-2-ylpyridine;1-methyl-4-propan-2-ylbenzene;2-propan-2-yl-6-(trifluoromethyl)pyridine?
The IUPAC name of 2-chloro-4-methyl-1-propan-2-ylbenzene;1,3-difluoro-5-propan-2-ylbenzene;2-fluoro-1-methyl-4-propan-2-ylbenzene;3-fluoro-5-methyl-2-propan-2-ylpyridine;1-methyl-4-propan-2-ylbenzene;2-propan-2-yl-6-(trifluoromethyl)pyridine (CID 157490798) is 2-chloro-4-methyl-1-propan-2-ylbenzene;1,3-difluoro-5-propan-2-ylbenzene;2-fluoro-1-methyl-4-propan-2-ylbenzene;3-fluoro-5-methyl-2-propan-2-ylpyridine;1-methyl-4-propan-2-ylbenzene;2-propan-2-yl-6-(trifluoromethyl)pyridine.
What is the SMILES notation for 2-chloro-4-methyl-1-propan-2-ylbenzene;1,3-difluoro-5-propan-2-ylbenzene;2-fluoro-1-methyl-4-propan-2-ylbenzene;3-fluoro-5-methyl-2-propan-2-ylpyridine;1-methyl-4-propan-2-ylbenzene;2-propan-2-yl-6-(trifluoromethyl)pyridine?
The canonical SMILES for 2-chloro-4-methyl-1-propan-2-ylbenzene;1,3-difluoro-5-propan-2-ylbenzene;2-fluoro-1-methyl-4-propan-2-ylbenzene;3-fluoro-5-methyl-2-propan-2-ylpyridine;1-methyl-4-propan-2-ylbenzene;2-propan-2-yl-6-(trifluoromethyl)pyridine is CC(C)c1cc(F)cc(F)c1.CC(C)c1cccc(C(F)(F)F)n1.Cc1ccc(C(C)C)c(Cl)c1.Cc1ccc(C(C)C)cc1.Cc1ccc(C(C)C)cc1F.Cc1cnc(C(C)C)c(F)c1.
What is the InChIKey of 2-chloro-4-methyl-1-propan-2-ylbenzene;1,3-difluoro-5-propan-2-ylbenzene;2-fluoro-1-methyl-4-propan-2-ylbenzene;3-fluoro-5-methyl-2-propan-2-ylpyridine;1-methyl-4-propan-2-ylbenzene;2-propan-2-yl-6-(trifluoromethyl)pyridine?
The InChIKey is BXGCDVUDWVPEOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13Cl.C10H13F.C10H14.C9H10F3N.C9H10F2.C9H12FN/c1-7(2)9-5-4-8(3)6-10(9)11;1-7(2)9-5-4-8(3)10(11)6-9;1-8(2)10-6-4-9(3)5-7-10;1-6(2)7-4-3-5-8(13-7)9(10,11)12;1-6(2)7-3-8(10)5-9(11)4-7;1-6(2)9-8(10)4-7(3)5-11-9/h2*4-7H,1-3H3;4-8H,1-3H3;3-6H,1-2H3;3-6H,1-2H3;4-6H,1-3H3.
What are the key properties of 2-chloro-4-methyl-1-propan-2-ylbenzene;1,3-difluoro-5-propan-2-ylbenzene;2-fluoro-1-methyl-4-propan-2-ylbenzene;3-fluoro-5-methyl-2-propan-2-ylpyridine;1-methyl-4-propan-2-ylbenzene;2-propan-2-yl-6-(trifluoromethyl)pyridine?
2-chloro-4-methyl-1-propan-2-ylbenzene;1,3-difluoro-5-propan-2-ylbenzene;2-fluoro-1-methyl-4-propan-2-ylbenzene;3-fluoro-5-methyl-2-propan-2-ylpyridine;1-methyl-4-propan-2-ylbenzene;2-propan-2-yl-6-(trifluoromethyl)pyridine has a molecular weight of 953.66 g/mol, XLogP of 19.11, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-methyl-1-propan-2-ylbenzene;1,3-difluoro-5-propan-2-ylbenzene;2-fluoro-1-methyl-4-propan-2-ylbenzene;3-fluoro-5-methyl-2-propan-2-ylpyridine;1-methyl-4-propan-2-ylbenzene;2-propan-2-yl-6-(trifluoromethyl)pyridine is sourced from PubChem (CID 157490798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).