2-chloro-6-fluoro-3-methylbenzoic acid

C8H6ClFO2 — CID 2773668

IUPAC2-chloro-6-fluoro-3-methylbenzoic acid
SMILESCc1ccc(F)c(C(=O)O)c1Cl
InChIInChI=1S/C8H6ClFO2/c1-4-2-3-5(10)6(7(4)9)8(11)12/h2-3H,1H3,(H,11,12)
InChIKeyVCNCNVOMGXWTBZ-UHFFFAOYSA-N
MW188.58 g/mol
LogP2.49
Rot. Bonds1

About 2-chloro-6-fluoro-3-methylbenzoic acid

2-chloro-6-fluoro-3-methylbenzoic acid (PubChem CID 2773668) has the molecular formula C8H6ClFO2 and a molecular weight of 188.58 g/mol. Its IUPAC name is 2-chloro-6-fluoro-3-methylbenzoic acid.

Molecular Properties

Compound Name2-chloro-6-fluoro-3-methylbenzoic acid
PubChem CID2773668
Molecular FormulaC8H6ClFO2
Molecular Weight188.58 g/mol
Exact Mass188.00
IUPAC Name2-chloro-6-fluoro-3-methylbenzoic acid
SMILESCc1ccc(F)c(C(=O)O)c1Cl
InChIInChI=1S/C8H6ClFO2/c1-4-2-3-5(10)6(7(4)9)8(11)12/h2-3H,1H3,(H,11,12)
InChIKeyVCNCNVOMGXWTBZ-UHFFFAOYSA-N
XLogP2.49
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.58
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

1-(2-chloro-6-fluoro-3-methylphenyl)ethanone
CID 2773655
2-amino-1-(2-chloro-6-fluoro-3-methylphenyl)propan-1-one
CID 84681361
3-amino-2-chloro-6-fluorobenzoic acid
CID 66841192
3-fluoro-2-hydroxy-6-methylbenzoic acid
CID 64855766
6-fluoro-2-methoxy-3-methylbenzoic acid
CID 84659421
6-chloro-3-fluoro-2-methylbenzoic acid
CID 68752912
2-fluoro-6-methylbenzoic acid
CID 13478132
2-chloro-6-fluoro-3-methyl-N-(1-phenylcyclopropyl)benzamide
CID 91837557
4-(4-chlorophenyl)-2-fluoro-6-methylbenzoic acid
CID 162534074
(2S)-2-amino-2-(2-chloro-6-fluoro-3-methylphenyl)acetic acid
CID 66512428
3-fluoro-2-formyl-6-methylbenzoic acid
CID 170904709
(3R)-1-(2-chloro-6-fluoro-3-methylbenzoyl)-3-ethylpiperidine-3-carboxylic acid
CID 97123772

Frequently Asked Questions

What is the IUPAC name of 2-chloro-6-fluoro-3-methylbenzoic acid?
The IUPAC name of 2-chloro-6-fluoro-3-methylbenzoic acid (CID 2773668) is 2-chloro-6-fluoro-3-methylbenzoic acid.
What is the SMILES notation for 2-chloro-6-fluoro-3-methylbenzoic acid?
The canonical SMILES for 2-chloro-6-fluoro-3-methylbenzoic acid is Cc1ccc(F)c(C(=O)O)c1Cl.
What is the InChIKey of 2-chloro-6-fluoro-3-methylbenzoic acid?
The InChIKey is VCNCNVOMGXWTBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6ClFO2/c1-4-2-3-5(10)6(7(4)9)8(11)12/h2-3H,1H3,(H,11,12).
What are the key properties of 2-chloro-6-fluoro-3-methylbenzoic acid?
2-chloro-6-fluoro-3-methylbenzoic acid has a molecular weight of 188.58 g/mol, XLogP of 2.49, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-6-fluoro-3-methylbenzoic acid is sourced from PubChem (CID 2773668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).