4-(1-carboxycyclobutyl)-3,5-difluorobenzoic acid

C12H10F2O4 — CID 117393397

IUPAC4-(1-carboxycyclobutyl)-3,5-difluorobenzoic acid
SMILESO=C(O)c1cc(F)c(C2(C(=O)O)CCC2)c(F)c1
InChIInChI=1S/C12H10F2O4/c13-7-4-6(10(15)16)5-8(14)9(7)12(11(17)18)2-1-3-12/h4-5H,1-3H2,(H,15,16)(H,17,18)
InChIKeyNVNIAFLGWFGLHW-UHFFFAOYSA-N
MW256.20 g/mol
LogP2.17
Rot. Bonds3

About 4-(1-carboxycyclobutyl)-3,5-difluorobenzoic acid

4-(1-carboxycyclobutyl)-3,5-difluorobenzoic acid (PubChem CID 117393397) has the molecular formula C12H10F2O4 and a molecular weight of 256.20 g/mol. Its IUPAC name is 4-(1-carboxycyclobutyl)-3,5-difluorobenzoic acid.

Molecular Properties

Compound Name4-(1-carboxycyclobutyl)-3,5-difluorobenzoic acid
PubChem CID117393397
Molecular FormulaC12H10F2O4
Molecular Weight256.20 g/mol
Exact Mass256.05
IUPAC Name4-(1-carboxycyclobutyl)-3,5-difluorobenzoic acid
SMILESO=C(O)c1cc(F)c(C2(C(=O)O)CCC2)c(F)c1
InChIInChI=1S/C12H10F2O4/c13-7-4-6(10(15)16)5-8(14)9(7)12(11(17)18)2-1-3-12/h4-5H,1-3H2,(H,15,16)(H,17,18)
InChIKeyNVNIAFLGWFGLHW-UHFFFAOYSA-N
XLogP2.17
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.20
LogP ≤ 52.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

1-(2,4,6-trifluorophenyl)cyclopropane-1-carboxylic acid
CID 83412613
1-(2,6-difluoro-4-methoxyphenyl)cyclopentane-1-carboxylic acid
CID 117393686
1-(2,6-difluoro-3,5-dihydroxyphenyl)cyclobutane-1-carboxylic acid
CID 117361873
1-(2,3,5-trifluoro-6-hydroxyphenyl)cyclobutane-1-carboxylic acid
CID 117367168
1-(2,3,6-trifluorophenyl)cyclopentane-1-carboxylic acid
CID 83412127
1-(5-bromo-2,3-difluoro-6-hydroxyphenyl)cyclobutane-1-carboxylic acid
CID 117492028
1-(3-bromo-2,5-difluoro-6-hydroxyphenyl)cyclobutane-1-carboxylic acid
CID 117492029
1-(3-bromo-2-fluoro-5,6-dihydroxyphenyl)cyclobutane-1-carboxylic acid
CID 117490227
1-(3-fluoro-6-hydroxy-2-methylphenyl)cyclobutane-1-carboxylic acid
CID 117321649
1-(6-chloro-3-fluoro-2-hydroxyphenyl)cyclobutane-1-carboxylic acid
CID 117363611
1-(2,5-difluoro-3,6-dimethylphenyl)cyclopentane-1-carboxylic acid
CID 117388765
1-(4-bromo-2,3,5,6-tetrafluorophenyl)cyclobutane-1-carboxylic acid
CID 117114345

Frequently Asked Questions

What is the IUPAC name of 4-(1-carboxycyclobutyl)-3,5-difluorobenzoic acid?
The IUPAC name of 4-(1-carboxycyclobutyl)-3,5-difluorobenzoic acid (CID 117393397) is 4-(1-carboxycyclobutyl)-3,5-difluorobenzoic acid.
What is the SMILES notation for 4-(1-carboxycyclobutyl)-3,5-difluorobenzoic acid?
The canonical SMILES for 4-(1-carboxycyclobutyl)-3,5-difluorobenzoic acid is O=C(O)c1cc(F)c(C2(C(=O)O)CCC2)c(F)c1.
What is the InChIKey of 4-(1-carboxycyclobutyl)-3,5-difluorobenzoic acid?
The InChIKey is NVNIAFLGWFGLHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10F2O4/c13-7-4-6(10(15)16)5-8(14)9(7)12(11(17)18)2-1-3-12/h4-5H,1-3H2,(H,15,16)(H,17,18).
What are the key properties of 4-(1-carboxycyclobutyl)-3,5-difluorobenzoic acid?
4-(1-carboxycyclobutyl)-3,5-difluorobenzoic acid has a molecular weight of 256.20 g/mol, XLogP of 2.17, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-carboxycyclobutyl)-3,5-difluorobenzoic acid is sourced from PubChem (CID 117393397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).