3-chloro-2-(1-fluoroethyl)benzoic acid

C9H8ClFO2 — CID 84671086

IUPAC3-chloro-2-(1-fluoroethyl)benzoic acid
SMILESCC(F)c1c(Cl)cccc1C(=O)O
InChIInChI=1S/C9H8ClFO2/c1-5(11)8-6(9(12)13)3-2-4-7(8)10/h2-5H,1H3,(H,12,13)
InChIKeyXHUIRHJJNHOFQM-UHFFFAOYSA-N
MW202.61 g/mol
LogP3.07
Rot. Bonds2

About 3-chloro-2-(1-fluoroethyl)benzoic acid

3-chloro-2-(1-fluoroethyl)benzoic acid (PubChem CID 84671086) has the molecular formula C9H8ClFO2 and a molecular weight of 202.61 g/mol. Its IUPAC name is 3-chloro-2-(1-fluoroethyl)benzoic acid.

Molecular Properties

Compound Name3-chloro-2-(1-fluoroethyl)benzoic acid
PubChem CID84671086
Molecular FormulaC9H8ClFO2
Molecular Weight202.61 g/mol
Exact Mass202.02
IUPAC Name3-chloro-2-(1-fluoroethyl)benzoic acid
SMILESCC(F)c1c(Cl)cccc1C(=O)O
InChIInChI=1S/C9H8ClFO2/c1-5(11)8-6(9(12)13)3-2-4-7(8)10/h2-5H,1H3,(H,12,13)
InChIKeyXHUIRHJJNHOFQM-UHFFFAOYSA-N
XLogP3.07
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 ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

3-chloro-2-[(1R)-1,2-diaminoethyl]benzoic acid
CID 130632959
3-[3-chloro-2-(1-fluoroethyl)phenyl]-2,2-dimethylpropanoic acid
CID 117400631
1-[3-chloro-2-(1-fluoroethyl)phenyl]cyclobutane-1-carboxylic acid
CID 117395054
3-chloro-2-(2-fluoropropan-2-yl)benzoic acid
CID 84682261
2-(2-chloro-6-hydroxyphenyl)propanoic acid
CID 84733802
2-[3-chloro-2-(1-fluoroethyl)phenyl]ethanol
CID 117291223
2-chlorobenzoic acid;terbium(3+);trichloride;hydrate
CID 174885949
2-(1-amino-1-oxopropan-2-yl)oxy-3-chlorobenzoic acid
CID 112612004
3-chlorophthalic acid;phthalic acid
CID 174649164
3-chloro-2-(1-fluoroethyl)benzonitrile
CID 117279674
2,4-bis(2-chloro-6-fluorophenyl)pentan-3-one
CID 151106233
4-chloro-3-(difluoromethyl)-2-fluorobenzoic acid
CID 163198095

Frequently Asked Questions

What is the IUPAC name of 3-chloro-2-(1-fluoroethyl)benzoic acid?
The IUPAC name of 3-chloro-2-(1-fluoroethyl)benzoic acid (CID 84671086) is 3-chloro-2-(1-fluoroethyl)benzoic acid.
What is the SMILES notation for 3-chloro-2-(1-fluoroethyl)benzoic acid?
The canonical SMILES for 3-chloro-2-(1-fluoroethyl)benzoic acid is CC(F)c1c(Cl)cccc1C(=O)O.
What is the InChIKey of 3-chloro-2-(1-fluoroethyl)benzoic acid?
The InChIKey is XHUIRHJJNHOFQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8ClFO2/c1-5(11)8-6(9(12)13)3-2-4-7(8)10/h2-5H,1H3,(H,12,13).
What are the key properties of 3-chloro-2-(1-fluoroethyl)benzoic acid?
3-chloro-2-(1-fluoroethyl)benzoic acid has a molecular weight of 202.61 g/mol, XLogP of 3.07, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-2-(1-fluoroethyl)benzoic acid is sourced from PubChem (CID 84671086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).