4-(chloromethyl)-3-fluoro-2-methylbenzoic acid

C9H8ClFO2 — CID 165441855

IUPAC4-(chloromethyl)-3-fluoro-2-methylbenzoic acid
SMILESCc1c(C(=O)O)ccc(CCl)c1F
InChIInChI=1S/C9H8ClFO2/c1-5-7(9(12)13)3-2-6(4-10)8(5)11/h2-3H,4H2,1H3,(H,12,13)
InChIKeyJJIUVVIOLRRJGN-UHFFFAOYSA-N
MW202.61 g/mol
LogP2.57
Rot. Bonds2

About 4-(chloromethyl)-3-fluoro-2-methylbenzoic acid

4-(chloromethyl)-3-fluoro-2-methylbenzoic acid (PubChem CID 165441855) has the molecular formula C9H8ClFO2 and a molecular weight of 202.61 g/mol. Its IUPAC name is 4-(chloromethyl)-3-fluoro-2-methylbenzoic acid.

Molecular Properties

Compound Name4-(chloromethyl)-3-fluoro-2-methylbenzoic acid
PubChem CID165441855
Molecular FormulaC9H8ClFO2
Molecular Weight202.61 g/mol
Exact Mass202.02
IUPAC Name4-(chloromethyl)-3-fluoro-2-methylbenzoic acid
SMILESCc1c(C(=O)O)ccc(CCl)c1F
InChIInChI=1S/C9H8ClFO2/c1-5-7(9(12)13)3-2-6(4-10)8(5)11/h2-3H,4H2,1H3,(H,12,13)
InChIKeyJJIUVVIOLRRJGN-UHFFFAOYSA-N
XLogP2.57
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.61
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

4-chloro-3-fluoro-2-methylbenzoic acid
CID 15218738
1-(chloromethyl)-2-fluoro-3,4-dimethylbenzene
CID 130837762
4-(chloromethyl)-2-cyano-3-methylbenzoic acid
CID 130848817
2,3-dimethylterephthalic acid
CID 158313107
2-(chloromethyl)-5-methylbenzoic acid
CID 91883401
4-carbamoyl-3-fluoro-2-methylbenzoic acid
CID 165441853
2-fluoro-3,4-dimethylbenzoic acid
CID 58240541
1-(chloromethyl)-3-fluoro-2,4-dimethylbenzene
CID 67280015
2-(chloromethyl)terephthalic acid
CID 90704685
3-hydroxy-2-methyl-4-prop-2-enylbenzoic acid
CID 90408616
2,3-difluoro-4-pentylbenzoic acid
CID 19103630
5-(chloromethyl)-3,4-dihydroxy-2-methylbenzoic acid
CID 170349965

Frequently Asked Questions

What is the IUPAC name of 4-(chloromethyl)-3-fluoro-2-methylbenzoic acid?
The IUPAC name of 4-(chloromethyl)-3-fluoro-2-methylbenzoic acid (CID 165441855) is 4-(chloromethyl)-3-fluoro-2-methylbenzoic acid.
What is the SMILES notation for 4-(chloromethyl)-3-fluoro-2-methylbenzoic acid?
The canonical SMILES for 4-(chloromethyl)-3-fluoro-2-methylbenzoic acid is Cc1c(C(=O)O)ccc(CCl)c1F.
What is the InChIKey of 4-(chloromethyl)-3-fluoro-2-methylbenzoic acid?
The InChIKey is JJIUVVIOLRRJGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8ClFO2/c1-5-7(9(12)13)3-2-6(4-10)8(5)11/h2-3H,4H2,1H3,(H,12,13).
What are the key properties of 4-(chloromethyl)-3-fluoro-2-methylbenzoic acid?
4-(chloromethyl)-3-fluoro-2-methylbenzoic acid has a molecular weight of 202.61 g/mol, XLogP of 2.57, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(chloromethyl)-3-fluoro-2-methylbenzoic acid is sourced from PubChem (CID 165441855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).