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

C11H11F2NO2 — CID 117326286

IUPAC5-[1-(aminomethyl)cyclopropyl]-2,3-difluorobenzoic acid
SMILESNCC1(c2cc(F)c(F)c(C(=O)O)c2)CC1
InChIInChI=1S/C11H11F2NO2/c12-8-4-6(11(5-14)1-2-11)3-7(9(8)13)10(15)16/h3-4H,1-2,5,14H2,(H,15,16)
InChIKeySLWXCCRMRMUAKQ-UHFFFAOYSA-N
MW227.21 g/mol
LogP1.65
Rot. Bonds3

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

5-[1-(aminomethyl)cyclopropyl]-2,3-difluorobenzoic acid (PubChem CID 117326286) has the molecular formula C11H11F2NO2 and a molecular weight of 227.21 g/mol. Its IUPAC name is 5-[1-(aminomethyl)cyclopropyl]-2,3-difluorobenzoic acid.

Molecular Properties

Compound Name5-[1-(aminomethyl)cyclopropyl]-2,3-difluorobenzoic acid
PubChem CID117326286
Molecular FormulaC11H11F2NO2
Molecular Weight227.21 g/mol
Exact Mass227.08
IUPAC Name5-[1-(aminomethyl)cyclopropyl]-2,3-difluorobenzoic acid
SMILESNCC1(c2cc(F)c(F)c(C(=O)O)c2)CC1
InChIInChI=1S/C11H11F2NO2/c12-8-4-6(11(5-14)1-2-11)3-7(9(8)13)10(15)16/h3-4H,1-2,5,14H2,(H,15,16)
InChIKeySLWXCCRMRMUAKQ-UHFFFAOYSA-N
XLogP1.65
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.21
LogP ≤ 51.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

5-[1-(carboxymethyl)cyclopropyl]-2,3-difluorobenzoic acid
CID 117393385
5-[1-(aminomethyl)cyclohexyl]-3-fluoro-2-hydroxybenzoic acid
CID 117421573
5-[1-(aminomethyl)cyclobutyl]-3-fluoro-2-methoxybenzoic acid
CID 117385602
5-[1-(aminomethyl)cyclopentyl]-3-fluoro-2-methoxybenzoic acid
CID 117421579
4-[1-(aminomethyl)cyclopentyl]-2,6-difluorobenzoic acid
CID 117390771
4-[1-(aminomethyl)cyclohexyl]-2,6-difluorobenzoic acid
CID 117426291
4-[1-(aminomethyl)cyclopropyl]-2,6-difluorophenol
CID 84775167
5-[1-(aminomethyl)cyclopropyl]-3-fluorobenzene-1,2-diol
CID 117286781
[1-(4-bromo-3,5-difluorophenyl)cyclopropyl]methanamine
CID 84806909
5-[1-(aminomethyl)cyclobutyl]-2,3-difluoroaniline
CID 117113164
2,3,4,5-tetrafluorobenzoic acid;tetrahydrofluoride
CID 175062708
[1-(3,4-difluoro-5-nitrophenyl)cyclobutyl]methanamine
CID 117357181

Frequently Asked Questions

What is the IUPAC name of 5-[1-(aminomethyl)cyclopropyl]-2,3-difluorobenzoic acid?
The IUPAC name of 5-[1-(aminomethyl)cyclopropyl]-2,3-difluorobenzoic acid (CID 117326286) is 5-[1-(aminomethyl)cyclopropyl]-2,3-difluorobenzoic acid.
What is the SMILES notation for 5-[1-(aminomethyl)cyclopropyl]-2,3-difluorobenzoic acid?
The canonical SMILES for 5-[1-(aminomethyl)cyclopropyl]-2,3-difluorobenzoic acid is NCC1(c2cc(F)c(F)c(C(=O)O)c2)CC1.
What is the InChIKey of 5-[1-(aminomethyl)cyclopropyl]-2,3-difluorobenzoic acid?
The InChIKey is SLWXCCRMRMUAKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11F2NO2/c12-8-4-6(11(5-14)1-2-11)3-7(9(8)13)10(15)16/h3-4H,1-2,5,14H2,(H,15,16).
What are the key properties of 5-[1-(aminomethyl)cyclopropyl]-2,3-difluorobenzoic acid?
5-[1-(aminomethyl)cyclopropyl]-2,3-difluorobenzoic acid has a molecular weight of 227.21 g/mol, XLogP of 1.65, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-(aminomethyl)cyclopropyl]-2,3-difluorobenzoic acid is sourced from PubChem (CID 117326286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).