5-[1-(carboxymethyl)cyclopropyl]-2,3-difluorobenzoic acid

C12H10F2O4 — CID 117393385

IUPAC5-[1-(carboxymethyl)cyclopropyl]-2,3-difluorobenzoic acid
SMILESO=C(O)CC1(c2cc(F)c(F)c(C(=O)O)c2)CC1
InChIInChI=1S/C12H10F2O4/c13-8-4-6(3-7(10(8)14)11(17)18)12(1-2-12)5-9(15)16/h3-4H,1-2,5H2,(H,15,16)(H,17,18)
InChIKeyFFFOSRJCEFAXJI-UHFFFAOYSA-N
MW256.20 g/mol
LogP2.17
Rot. Bonds4

About 5-[1-(carboxymethyl)cyclopropyl]-2,3-difluorobenzoic acid

5-[1-(carboxymethyl)cyclopropyl]-2,3-difluorobenzoic acid (PubChem CID 117393385) has the molecular formula C12H10F2O4 and a molecular weight of 256.20 g/mol. Its IUPAC name is 5-[1-(carboxymethyl)cyclopropyl]-2,3-difluorobenzoic acid.

Molecular Properties

Compound Name5-[1-(carboxymethyl)cyclopropyl]-2,3-difluorobenzoic acid
PubChem CID117393385
Molecular FormulaC12H10F2O4
Molecular Weight256.20 g/mol
Exact Mass256.05
IUPAC Name5-[1-(carboxymethyl)cyclopropyl]-2,3-difluorobenzoic acid
SMILESO=C(O)CC1(c2cc(F)c(F)c(C(=O)O)c2)CC1
InChIInChI=1S/C12H10F2O4/c13-8-4-6(3-7(10(8)14)11(17)18)12(1-2-12)5-9(15)16/h3-4H,1-2,5H2,(H,15,16)(H,17,18)
InChIKeyFFFOSRJCEFAXJI-UHFFFAOYSA-N
XLogP2.17
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
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

5-[1-(aminomethyl)cyclopropyl]-2,3-difluorobenzoic acid
CID 117326286
2-[1-(3-bromo-5-fluoro-4-methoxyphenyl)cyclopropyl]acetic acid
CID 117487851
2-[1-(7-fluoro-1,3-dimethylindol-5-yl)cyclopropyl]acetic acid
CID 117407184
2-[1-(carboxymethyl)cyclopropyl]-5-fluorobenzoic acid
CID 117348464
2-[1-(3-chloro-4-fluorophenyl)cyclopropyl]acetic acid
CID 82391155
2-[1-(3-cyano-5-fluoro-4-methoxyphenyl)cyclopropyl]acetic acid
CID 117375408
2-[1-[3-chloro-5-fluoro-4-(methoxymethyl)phenyl]cyclopropyl]acetic acid
CID 117434415
2-[1-[3-fluoro-4-(pyrrolidin-1-ylmethyl)phenyl]cyclopropyl]acetic acid
CID 117444334
methyl 2-[1-(3-bromo-4,5-difluorophenyl)cyclopropyl]acetate
CID 117275049
2,3,4,5-tetrafluorobenzoic acid;tetrahydrofluoride
CID 175062708
2-[1-(2,3,6-trifluorophenyl)cyclopropyl]acetic acid
CID 117331938
2-[1-(2,6-difluoro-3,5-dihydroxyphenyl)cyclopropyl]acetic acid
CID 117361874

Frequently Asked Questions

What is the IUPAC name of 5-[1-(carboxymethyl)cyclopropyl]-2,3-difluorobenzoic acid?
The IUPAC name of 5-[1-(carboxymethyl)cyclopropyl]-2,3-difluorobenzoic acid (CID 117393385) is 5-[1-(carboxymethyl)cyclopropyl]-2,3-difluorobenzoic acid.
What is the SMILES notation for 5-[1-(carboxymethyl)cyclopropyl]-2,3-difluorobenzoic acid?
The canonical SMILES for 5-[1-(carboxymethyl)cyclopropyl]-2,3-difluorobenzoic acid is O=C(O)CC1(c2cc(F)c(F)c(C(=O)O)c2)CC1.
What is the InChIKey of 5-[1-(carboxymethyl)cyclopropyl]-2,3-difluorobenzoic acid?
The InChIKey is FFFOSRJCEFAXJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10F2O4/c13-8-4-6(3-7(10(8)14)11(17)18)12(1-2-12)5-9(15)16/h3-4H,1-2,5H2,(H,15,16)(H,17,18).
What are the key properties of 5-[1-(carboxymethyl)cyclopropyl]-2,3-difluorobenzoic acid?
5-[1-(carboxymethyl)cyclopropyl]-2,3-difluorobenzoic acid has a molecular weight of 256.20 g/mol, XLogP of 2.17, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-(carboxymethyl)cyclopropyl]-2,3-difluorobenzoic acid is sourced from PubChem (CID 117393385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).