3-[[cyclopropyl(2,2-difluoroethyl)amino]methyl]benzoic acid

C13H15F2NO2 — CID 122029039

IUPAC3-[[cyclopropyl(2,2-difluoroethyl)amino]methyl]benzoic acid
SMILESO=C(O)c1cccc(CN(CC(F)F)C2CC2)c1
InChIInChI=1S/C13H15F2NO2/c14-12(15)8-16(11-4-5-11)7-9-2-1-3-10(6-9)13(17)18/h1-3,6,11-12H,4-5,7-8H2,(H,17,18)
InChIKeyDLKVIGXQRLOOOH-UHFFFAOYSA-N
MW255.26 g/mol
LogP2.61
Rot. Bonds6

About 3-[[cyclopropyl(2,2-difluoroethyl)amino]methyl]benzoic acid

3-[[cyclopropyl(2,2-difluoroethyl)amino]methyl]benzoic acid (PubChem CID 122029039) has the molecular formula C13H15F2NO2 and a molecular weight of 255.26 g/mol. Its IUPAC name is 3-[[cyclopropyl(2,2-difluoroethyl)amino]methyl]benzoic acid.

Molecular Properties

Compound Name3-[[cyclopropyl(2,2-difluoroethyl)amino]methyl]benzoic acid
PubChem CID122029039
Molecular FormulaC13H15F2NO2
Molecular Weight255.26 g/mol
Exact Mass255.11
IUPAC Name3-[[cyclopropyl(2,2-difluoroethyl)amino]methyl]benzoic acid
SMILESO=C(O)c1cccc(CN(CC(F)F)C2CC2)c1
InChIInChI=1S/C13H15F2NO2/c14-12(15)8-16(11-4-5-11)7-9-2-1-3-10(6-9)13(17)18/h1-3,6,11-12H,4-5,7-8H2,(H,17,18)
InChIKeyDLKVIGXQRLOOOH-UHFFFAOYSA-N
XLogP2.61
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.26
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-[[2-carboxyethyl(cyclopropyl)amino]methyl]benzoic acid
CID 82327896
3-[[cyclopropyl(ethyl)amino]methyl]benzohydrazide
CID 55214209
3-[[cyclopropyl-[(4-hydroxy-3-methoxyphenyl)methyl]amino]methyl]benzoic acid
CID 122033092
[4-[[cyclopropyl(2,2-difluoroethyl)amino]methyl]phenyl]methanol
CID 110008967
3-[[cyclopropyl(2-methylpropyl)amino]methyl]benzenecarbothioamide
CID 55002261
3-[[cyclobutyl(2,2,2-trifluoroethyl)amino]methyl]-N-methylbenzamide
CID 75434556
4-[[cyclopropyl(2-methylpropyl)amino]methyl]benzoic acid;hydrochloride
CID 138805610
2-amino-3-[benzyl(cyclopropyl)amino]propanamide
CID 131050094
1-[cyclopropyl-[(3-methylphenyl)methyl]amino]butan-2-ol
CID 24714412
3-[[2-cyanoethyl(cyclopropyl)amino]methyl]benzohydrazide
CID 63583070
3-[[bis(3-methylbutyl)amino]methyl]benzoic acid
CID 107870320
3-[[cyclobutyl(2-hydroxyethyl)amino]methyl]benzohydrazide
CID 102873726

Frequently Asked Questions

What is the IUPAC name of 3-[[cyclopropyl(2,2-difluoroethyl)amino]methyl]benzoic acid?
The IUPAC name of 3-[[cyclopropyl(2,2-difluoroethyl)amino]methyl]benzoic acid (CID 122029039) is 3-[[cyclopropyl(2,2-difluoroethyl)amino]methyl]benzoic acid.
What is the SMILES notation for 3-[[cyclopropyl(2,2-difluoroethyl)amino]methyl]benzoic acid?
The canonical SMILES for 3-[[cyclopropyl(2,2-difluoroethyl)amino]methyl]benzoic acid is O=C(O)c1cccc(CN(CC(F)F)C2CC2)c1.
What is the InChIKey of 3-[[cyclopropyl(2,2-difluoroethyl)amino]methyl]benzoic acid?
The InChIKey is DLKVIGXQRLOOOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F2NO2/c14-12(15)8-16(11-4-5-11)7-9-2-1-3-10(6-9)13(17)18/h1-3,6,11-12H,4-5,7-8H2,(H,17,18).
What are the key properties of 3-[[cyclopropyl(2,2-difluoroethyl)amino]methyl]benzoic acid?
3-[[cyclopropyl(2,2-difluoroethyl)amino]methyl]benzoic acid has a molecular weight of 255.26 g/mol, XLogP of 2.61, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[cyclopropyl(2,2-difluoroethyl)amino]methyl]benzoic acid is sourced from PubChem (CID 122029039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).