2-[[cyclopropyl(ethyl)amino]methyl]-5-fluorobenzoic acid

C13H16FNO2 — CID 63289445

IUPAC2-[[cyclopropyl(ethyl)amino]methyl]-5-fluorobenzoic acid
SMILESCCN(Cc1ccc(F)cc1C(=O)O)C1CC1
InChIInChI=1S/C13H16FNO2/c1-2-15(11-5-6-11)8-9-3-4-10(14)7-12(9)13(16)17/h3-4,7,11H,2,5-6,8H2,1H3,(H,16,17)
InChIKeyLZVITLIBLLDBOZ-UHFFFAOYSA-N
MW237.27 g/mol
LogP2.51
Rot. Bonds5

About 2-[[cyclopropyl(ethyl)amino]methyl]-5-fluorobenzoic acid

2-[[cyclopropyl(ethyl)amino]methyl]-5-fluorobenzoic acid (PubChem CID 63289445) has the molecular formula C13H16FNO2 and a molecular weight of 237.27 g/mol. Its IUPAC name is 2-[[cyclopropyl(ethyl)amino]methyl]-5-fluorobenzoic acid.

Molecular Properties

Compound Name2-[[cyclopropyl(ethyl)amino]methyl]-5-fluorobenzoic acid
PubChem CID63289445
Molecular FormulaC13H16FNO2
Molecular Weight237.27 g/mol
Exact Mass237.12
IUPAC Name2-[[cyclopropyl(ethyl)amino]methyl]-5-fluorobenzoic acid
SMILESCCN(Cc1ccc(F)cc1C(=O)O)C1CC1
InChIInChI=1S/C13H16FNO2/c1-2-15(11-5-6-11)8-9-3-4-10(14)7-12(9)13(16)17/h3-4,7,11H,2,5-6,8H2,1H3,(H,16,17)
InChIKeyLZVITLIBLLDBOZ-UHFFFAOYSA-N
XLogP2.51
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.27
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-fluoro-2-[[methyl-(4-methylcyclohexyl)amino]methyl]benzoic acid
CID 107907796
2-[cyclopropyl-[(2,4-difluorophenyl)methyl]amino]acetic acid
CID 55045230
2-[[cyclopropyl(2-methylpropyl)amino]methyl]-5-fluorobenzenecarbothioamide
CID 55172130
2-[ethyl-[1-[(4-fluoro-2-methylphenyl)methyl]piperidin-4-yl]amino]acetic acid
CID 122043091
5-fluoro-2-[[methyl-(2-methyloxolan-3-yl)amino]methyl]benzoic acid
CID 82754922
2-[[3-(diethylamino)pyrrolidin-1-yl]methyl]-4-fluorobenzoic acid
CID 107907906
2-[[butyl(cyclopropyl)amino]methyl]-5-fluorobenzenecarbothioamide
CID 63292633
4-N-[(2-chloro-5-fluorophenyl)methyl]-4-N-ethylcyclohexane-1,4-diamine
CID 102617001
2-[cyclopropyl(propyl)amino]-5-fluorobenzoic acid
CID 43313053
5-fluoro-2-[[methyl-[(1-methylpyrrolidin-3-yl)methyl]amino]methyl]benzoic acid
CID 63292654
2-[[ethyl(pyridin-4-ylmethyl)amino]methyl]-5-fluorobenzoic acid
CID 63289162
2-[[cyclopropyl(ethyl)amino]methyl]benzohydrazide
CID 63572317

Frequently Asked Questions

What is the IUPAC name of 2-[[cyclopropyl(ethyl)amino]methyl]-5-fluorobenzoic acid?
The IUPAC name of 2-[[cyclopropyl(ethyl)amino]methyl]-5-fluorobenzoic acid (CID 63289445) is 2-[[cyclopropyl(ethyl)amino]methyl]-5-fluorobenzoic acid.
What is the SMILES notation for 2-[[cyclopropyl(ethyl)amino]methyl]-5-fluorobenzoic acid?
The canonical SMILES for 2-[[cyclopropyl(ethyl)amino]methyl]-5-fluorobenzoic acid is CCN(Cc1ccc(F)cc1C(=O)O)C1CC1.
What is the InChIKey of 2-[[cyclopropyl(ethyl)amino]methyl]-5-fluorobenzoic acid?
The InChIKey is LZVITLIBLLDBOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16FNO2/c1-2-15(11-5-6-11)8-9-3-4-10(14)7-12(9)13(16)17/h3-4,7,11H,2,5-6,8H2,1H3,(H,16,17).
What are the key properties of 2-[[cyclopropyl(ethyl)amino]methyl]-5-fluorobenzoic acid?
2-[[cyclopropyl(ethyl)amino]methyl]-5-fluorobenzoic acid has a molecular weight of 237.27 g/mol, XLogP of 2.51, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[cyclopropyl(ethyl)amino]methyl]-5-fluorobenzoic acid is sourced from PubChem (CID 63289445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).