4-[1-(1-aminoethyl)cyclopropyl]-2,3-difluorobenzoic acid

C12H13F2NO2 — CID 117354606

IUPAC4-[1-(1-aminoethyl)cyclopropyl]-2,3-difluorobenzoic acid
SMILESCC(N)C1(c2ccc(C(=O)O)c(F)c2F)CC1
InChIInChI=1S/C12H13F2NO2/c1-6(15)12(4-5-12)8-3-2-7(11(16)17)9(13)10(8)14/h2-3,6H,4-5,15H2,1H3,(H,16,17)
InChIKeyGLJNJEWDPVFKRP-UHFFFAOYSA-N
MW241.24 g/mol
LogP2.04
Rot. Bonds3

About 4-[1-(1-aminoethyl)cyclopropyl]-2,3-difluorobenzoic acid

4-[1-(1-aminoethyl)cyclopropyl]-2,3-difluorobenzoic acid (PubChem CID 117354606) has the molecular formula C12H13F2NO2 and a molecular weight of 241.24 g/mol. Its IUPAC name is 4-[1-(1-aminoethyl)cyclopropyl]-2,3-difluorobenzoic acid.

Molecular Properties

Compound Name4-[1-(1-aminoethyl)cyclopropyl]-2,3-difluorobenzoic acid
PubChem CID117354606
Molecular FormulaC12H13F2NO2
Molecular Weight241.24 g/mol
Exact Mass241.09
IUPAC Name4-[1-(1-aminoethyl)cyclopropyl]-2,3-difluorobenzoic acid
SMILESCC(N)C1(c2ccc(C(=O)O)c(F)c2F)CC1
InChIInChI=1S/C12H13F2NO2/c1-6(15)12(4-5-12)8-3-2-7(11(16)17)9(13)10(8)14/h2-3,6H,4-5,15H2,1H3,(H,16,17)
InChIKeyGLJNJEWDPVFKRP-UHFFFAOYSA-N
XLogP2.04
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.24
LogP ≤ 52.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

4-[1-(1-aminoethyl)cyclopropyl]-2,3-difluorophenol
CID 117303739
5-[1-(1-aminoethyl)cyclopropyl]-2-fluoro-4-methylbenzoic acid
CID 117346746
1-[1-(2,4-difluoro-3-methylphenyl)cyclopropyl]ethanamine
CID 117301571
1-[1-(4-fluoro-2-methylphenyl)cyclopropyl]ethanamine
CID 117283964
2-fluoro-3,4-dimethylbenzoic acid
CID 58240541
2,3-difluoro-4-[[1-(trifluoromethyl)cyclopropyl]amino]benzoic acid
CID 106214821
1-[1-(2,3-difluoro-5-methylphenyl)cyclopropyl]ethanamine
CID 117301565
4-carbamoyl-3-fluoro-2-methylbenzoic acid
CID 165441853
4-[1-(1-aminoethyl)cyclopropyl]-2-fluorophenol
CID 117285258
1-[1-(5-chloro-2,3-difluoro-4-methoxyphenyl)cyclopropyl]ethanamine
CID 117409102
2-[1-(1-fluoroethyl)cyclopentyl]benzoic acid
CID 84727333
5-[1-(1-aminoethyl)cyclopropyl]-4-fluoro-2-methylphenol
CID 117298840

Frequently Asked Questions

What is the IUPAC name of 4-[1-(1-aminoethyl)cyclopropyl]-2,3-difluorobenzoic acid?
The IUPAC name of 4-[1-(1-aminoethyl)cyclopropyl]-2,3-difluorobenzoic acid (CID 117354606) is 4-[1-(1-aminoethyl)cyclopropyl]-2,3-difluorobenzoic acid.
What is the SMILES notation for 4-[1-(1-aminoethyl)cyclopropyl]-2,3-difluorobenzoic acid?
The canonical SMILES for 4-[1-(1-aminoethyl)cyclopropyl]-2,3-difluorobenzoic acid is CC(N)C1(c2ccc(C(=O)O)c(F)c2F)CC1.
What is the InChIKey of 4-[1-(1-aminoethyl)cyclopropyl]-2,3-difluorobenzoic acid?
The InChIKey is GLJNJEWDPVFKRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F2NO2/c1-6(15)12(4-5-12)8-3-2-7(11(16)17)9(13)10(8)14/h2-3,6H,4-5,15H2,1H3,(H,16,17).
What are the key properties of 4-[1-(1-aminoethyl)cyclopropyl]-2,3-difluorobenzoic acid?
4-[1-(1-aminoethyl)cyclopropyl]-2,3-difluorobenzoic acid has a molecular weight of 241.24 g/mol, XLogP of 2.04, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(1-aminoethyl)cyclopropyl]-2,3-difluorobenzoic acid is sourced from PubChem (CID 117354606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).