3-[3-chloro-2-(1-fluoroethyl)phenyl]-2,2-dimethylpropanoic acid

C13H16ClFO2 — CID 117400631

IUPAC3-[3-chloro-2-(1-fluoroethyl)phenyl]-2,2-dimethylpropanoic acid
SMILESCC(F)c1c(Cl)cccc1CC(C)(C)C(=O)O
InChIInChI=1S/C13H16ClFO2/c1-8(15)11-9(5-4-6-10(11)14)7-13(2,3)12(16)17/h4-6,8H,7H2,1-3H3,(H,16,17)
InChIKeyVETLRWSSDIBVGX-UHFFFAOYSA-N
MW258.72 g/mol
LogP4.02
Rot. Bonds4

About 3-[3-chloro-2-(1-fluoroethyl)phenyl]-2,2-dimethylpropanoic acid

3-[3-chloro-2-(1-fluoroethyl)phenyl]-2,2-dimethylpropanoic acid (PubChem CID 117400631) has the molecular formula C13H16ClFO2 and a molecular weight of 258.72 g/mol. Its IUPAC name is 3-[3-chloro-2-(1-fluoroethyl)phenyl]-2,2-dimethylpropanoic acid.

Molecular Properties

Compound Name3-[3-chloro-2-(1-fluoroethyl)phenyl]-2,2-dimethylpropanoic acid
PubChem CID117400631
Molecular FormulaC13H16ClFO2
Molecular Weight258.72 g/mol
Exact Mass258.08
IUPAC Name3-[3-chloro-2-(1-fluoroethyl)phenyl]-2,2-dimethylpropanoic acid
SMILESCC(F)c1c(Cl)cccc1CC(C)(C)C(=O)O
InChIInChI=1S/C13H16ClFO2/c1-8(15)11-9(5-4-6-10(11)14)7-13(2,3)12(16)17/h4-6,8H,7H2,1-3H3,(H,16,17)
InChIKeyVETLRWSSDIBVGX-UHFFFAOYSA-N
XLogP4.02
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.72
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

2-[3-chloro-2-(1-fluoroethyl)phenyl]ethanol
CID 117291223
3-(2-chloro-3-methylphenyl)-2,2-dimethylpropanoic acid
CID 117326132
3-chloro-2-(1-fluoroethyl)benzoic acid
CID 84671086
3-[3-chloro-2-(1-fluoroethyl)phenyl]propanal
CID 117305936
3-[5-chloro-2-(difluoromethyl)phenyl]-2,2-dimethylpropanoic acid
CID 117411418
3-[2-(2-fluoropropan-2-yl)phenyl]-2,2-dimethylpropanoic acid
CID 117349418
3-(4-chloro-1-propan-2-ylindol-2-yl)-2,2-dimethylpropanoic acid
CID 117194534
3-(3-ethyl-2-methoxyphenyl)-2,2-dimethylpropanoic acid
CID 117345111
3-(5-bromo-2-chlorophenyl)-2,2-dimethylpropanoic acid
CID 117471072
3-(7-chloro-4-propan-2-yl-1,3-benzodioxol-5-yl)-2,2-dimethylpropanoic acid
CID 117481166
1-[3-chloro-2-(1-fluoroethyl)phenyl]cyclobutane-1-carboxylic acid
CID 117395054
3-(2,3-dihydro-1-benzofuran-7-yl)-2,2-dimethylpropanoic acid
CID 117314085

Frequently Asked Questions

What is the IUPAC name of 3-[3-chloro-2-(1-fluoroethyl)phenyl]-2,2-dimethylpropanoic acid?
The IUPAC name of 3-[3-chloro-2-(1-fluoroethyl)phenyl]-2,2-dimethylpropanoic acid (CID 117400631) is 3-[3-chloro-2-(1-fluoroethyl)phenyl]-2,2-dimethylpropanoic acid.
What is the SMILES notation for 3-[3-chloro-2-(1-fluoroethyl)phenyl]-2,2-dimethylpropanoic acid?
The canonical SMILES for 3-[3-chloro-2-(1-fluoroethyl)phenyl]-2,2-dimethylpropanoic acid is CC(F)c1c(Cl)cccc1CC(C)(C)C(=O)O.
What is the InChIKey of 3-[3-chloro-2-(1-fluoroethyl)phenyl]-2,2-dimethylpropanoic acid?
The InChIKey is VETLRWSSDIBVGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClFO2/c1-8(15)11-9(5-4-6-10(11)14)7-13(2,3)12(16)17/h4-6,8H,7H2,1-3H3,(H,16,17).
What are the key properties of 3-[3-chloro-2-(1-fluoroethyl)phenyl]-2,2-dimethylpropanoic acid?
3-[3-chloro-2-(1-fluoroethyl)phenyl]-2,2-dimethylpropanoic acid has a molecular weight of 258.72 g/mol, XLogP of 4.02, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-chloro-2-(1-fluoroethyl)phenyl]-2,2-dimethylpropanoic acid is sourced from PubChem (CID 117400631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).