6-chloro-2-(difluoromethyl)-3-methylbenzoic acid

C9H7ClF2O2 — CID 155821945

IUPAC6-chloro-2-(difluoromethyl)-3-methylbenzoic acid
SMILESCc1ccc(Cl)c(C(=O)O)c1C(F)F
InChIInChI=1S/C9H7ClF2O2/c1-4-2-3-5(10)7(9(13)14)6(4)8(11)12/h2-3,8H,1H3,(H,13,14)
InChIKeyZNJYUSJYEXLNTR-UHFFFAOYSA-N
MW220.60 g/mol
LogP3.28
Rot. Bonds2

About 6-chloro-2-(difluoromethyl)-3-methylbenzoic acid

6-chloro-2-(difluoromethyl)-3-methylbenzoic acid (PubChem CID 155821945) has the molecular formula C9H7ClF2O2 and a molecular weight of 220.60 g/mol. Its IUPAC name is 6-chloro-2-(difluoromethyl)-3-methylbenzoic acid.

Molecular Properties

Compound Name6-chloro-2-(difluoromethyl)-3-methylbenzoic acid
PubChem CID155821945
Molecular FormulaC9H7ClF2O2
Molecular Weight220.60 g/mol
Exact Mass220.01
IUPAC Name6-chloro-2-(difluoromethyl)-3-methylbenzoic acid
SMILESCc1ccc(Cl)c(C(=O)O)c1C(F)F
InChIInChI=1S/C9H7ClF2O2/c1-4-2-3-5(10)7(9(13)14)6(4)8(11)12/h2-3,8H,1H3,(H,13,14)
InChIKeyZNJYUSJYEXLNTR-UHFFFAOYSA-N
XLogP3.28
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.60
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

1-(6-chloro-2-fluoro-3-methylphenyl)-2,2-difluoroethanone
CID 164894845
5-chloro-4-(difluoromethyl)-2-methylpyridine-3-carboxylic acid
CID 130074385
2,3-bis(difluoromethyl)-1,4-dimethylbenzene
CID 59795341
6-chloro-3-fluoro-2-methylbenzoic acid
CID 68752912
5-chloro-3-(difluoromethyl)-2-oxo-1H-pyridine-4-carboxylic acid
CID 130072683
6-chloro-3-methyl-2-nitrobenzoic acid
CID 130611710
2-[tert-butyl(dimethyl)silyl]oxy-6-chloro-3-methylbenzoic acid
CID 167726128
2-bromo-4-(difluoromethyl)-5-methylpyridine-3-carboxylic acid
CID 118994788
2-chloro-4-(difluoromethyl)-6-methylpyridine-3-carboxylic acid
CID 118996276
3-(difluoromethyl)-2-methoxy-6-methylbenzoic acid
CID 84681562
4-chloro-3-(difluoromethyl)-2-fluorobenzoic acid
CID 163198095
1-[6-chloro-2-(difluoromethyl)-3-(trifluoromethyl)phenyl]ethanone
CID 171009683

Frequently Asked Questions

What is the IUPAC name of 6-chloro-2-(difluoromethyl)-3-methylbenzoic acid?
The IUPAC name of 6-chloro-2-(difluoromethyl)-3-methylbenzoic acid (CID 155821945) is 6-chloro-2-(difluoromethyl)-3-methylbenzoic acid.
What is the SMILES notation for 6-chloro-2-(difluoromethyl)-3-methylbenzoic acid?
The canonical SMILES for 6-chloro-2-(difluoromethyl)-3-methylbenzoic acid is Cc1ccc(Cl)c(C(=O)O)c1C(F)F.
What is the InChIKey of 6-chloro-2-(difluoromethyl)-3-methylbenzoic acid?
The InChIKey is ZNJYUSJYEXLNTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7ClF2O2/c1-4-2-3-5(10)7(9(13)14)6(4)8(11)12/h2-3,8H,1H3,(H,13,14).
What are the key properties of 6-chloro-2-(difluoromethyl)-3-methylbenzoic acid?
6-chloro-2-(difluoromethyl)-3-methylbenzoic acid has a molecular weight of 220.60 g/mol, XLogP of 3.28, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-2-(difluoromethyl)-3-methylbenzoic acid is sourced from PubChem (CID 155821945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).