2-[1-(3-cyano-5-fluoro-4-methoxyphenyl)cyclopropyl]acetic acid

C13H12FNO3 — CID 117375408

IUPAC2-[1-(3-cyano-5-fluoro-4-methoxyphenyl)cyclopropyl]acetic acid
SMILESCOc1c(F)cc(C2(CC(=O)O)CC2)cc1C#N
InChIInChI=1S/C13H12FNO3/c1-18-12-8(7-15)4-9(5-10(12)14)13(2-3-13)6-11(16)17/h4-5H,2-3,6H2,1H3,(H,16,17)
InChIKeyURFPDSVGZIWFBA-UHFFFAOYSA-N
MW249.24 g/mol
LogP2.21
Rot. Bonds4

About 2-[1-(3-cyano-5-fluoro-4-methoxyphenyl)cyclopropyl]acetic acid

2-[1-(3-cyano-5-fluoro-4-methoxyphenyl)cyclopropyl]acetic acid (PubChem CID 117375408) has the molecular formula C13H12FNO3 and a molecular weight of 249.24 g/mol. Its IUPAC name is 2-[1-(3-cyano-5-fluoro-4-methoxyphenyl)cyclopropyl]acetic acid.

Molecular Properties

Compound Name2-[1-(3-cyano-5-fluoro-4-methoxyphenyl)cyclopropyl]acetic acid
PubChem CID117375408
Molecular FormulaC13H12FNO3
Molecular Weight249.24 g/mol
Exact Mass249.08
IUPAC Name2-[1-(3-cyano-5-fluoro-4-methoxyphenyl)cyclopropyl]acetic acid
SMILESCOc1c(F)cc(C2(CC(=O)O)CC2)cc1C#N
InChIInChI=1S/C13H12FNO3/c1-18-12-8(7-15)4-9(5-10(12)14)13(2-3-13)6-11(16)17/h4-5H,2-3,6H2,1H3,(H,16,17)
InChIKeyURFPDSVGZIWFBA-UHFFFAOYSA-N
XLogP2.21
TPSA70.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.24
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[1-(3-bromo-5-fluoro-4-methoxyphenyl)cyclopropyl]acetic acid
CID 117487851
2-[1-[4-methoxy-3,5-di(propan-2-yl)phenyl]cyclopropyl]acetic acid
CID 117469305
2-[1-[3-chloro-5-fluoro-4-(methoxymethyl)phenyl]cyclopropyl]acetic acid
CID 117434415
2-[1-(3-fluoro-4-methoxyphenyl)cyclopentyl]acetic acid
CID 82087894
5-[1-(carboxymethyl)cyclopropyl]-2,3-difluorobenzoic acid
CID 117393385
2-[1-(7-fluoro-1,3-dimethylindol-5-yl)cyclopropyl]acetic acid
CID 117407184
2-[1-(3-fluoro-2-hydroxy-5,6-dimethoxyphenyl)cyclopropyl]acetic acid
CID 117428689
2-[1-(3-ethyl-4-methoxy-5-propan-2-ylphenyl)cyclopropyl]acetic acid
CID 117442730
2-[1-(5-chloro-3-fluoro-2,4-dimethoxyphenyl)cyclopropyl]acetic acid
CID 117466386
2-[1-(2,3,4-trimethoxyphenyl)cyclopropyl]acetic acid
CID 115003452
2-[1-(3-fluoro-4-hydroxy-2-methoxyphenyl)cyclopropyl]acetic acid
CID 84800393
2-[1-(3-methoxyphenyl)cyclopropyl]acetic acid
CID 82077265

Frequently Asked Questions

What is the IUPAC name of 2-[1-(3-cyano-5-fluoro-4-methoxyphenyl)cyclopropyl]acetic acid?
The IUPAC name of 2-[1-(3-cyano-5-fluoro-4-methoxyphenyl)cyclopropyl]acetic acid (CID 117375408) is 2-[1-(3-cyano-5-fluoro-4-methoxyphenyl)cyclopropyl]acetic acid.
What is the SMILES notation for 2-[1-(3-cyano-5-fluoro-4-methoxyphenyl)cyclopropyl]acetic acid?
The canonical SMILES for 2-[1-(3-cyano-5-fluoro-4-methoxyphenyl)cyclopropyl]acetic acid is COc1c(F)cc(C2(CC(=O)O)CC2)cc1C#N.
What is the InChIKey of 2-[1-(3-cyano-5-fluoro-4-methoxyphenyl)cyclopropyl]acetic acid?
The InChIKey is URFPDSVGZIWFBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12FNO3/c1-18-12-8(7-15)4-9(5-10(12)14)13(2-3-13)6-11(16)17/h4-5H,2-3,6H2,1H3,(H,16,17).
What are the key properties of 2-[1-(3-cyano-5-fluoro-4-methoxyphenyl)cyclopropyl]acetic acid?
2-[1-(3-cyano-5-fluoro-4-methoxyphenyl)cyclopropyl]acetic acid has a molecular weight of 249.24 g/mol, XLogP of 2.21, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(3-cyano-5-fluoro-4-methoxyphenyl)cyclopropyl]acetic acid is sourced from PubChem (CID 117375408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).