3-[[cyclopropylmethyl(ethyl)amino]methyl]-2-fluorobenzoic acid

C14H18FNO2 — CID 107119511

IUPAC3-[[cyclopropylmethyl(ethyl)amino]methyl]-2-fluorobenzoic acid
SMILESCCN(Cc1cccc(C(=O)O)c1F)CC1CC1
InChIInChI=1S/C14H18FNO2/c1-2-16(8-10-6-7-10)9-11-4-3-5-12(13(11)15)14(17)18/h3-5,10H,2,6-9H2,1H3,(H,17,18)
InChIKeyLQFKRJNUXLUHIX-UHFFFAOYSA-N
MW251.30 g/mol
LogP2.76
Rot. Bonds6

About 3-[[cyclopropylmethyl(ethyl)amino]methyl]-2-fluorobenzoic acid

3-[[cyclopropylmethyl(ethyl)amino]methyl]-2-fluorobenzoic acid (PubChem CID 107119511) has the molecular formula C14H18FNO2 and a molecular weight of 251.30 g/mol. Its IUPAC name is 3-[[cyclopropylmethyl(ethyl)amino]methyl]-2-fluorobenzoic acid.

Molecular Properties

Compound Name3-[[cyclopropylmethyl(ethyl)amino]methyl]-2-fluorobenzoic acid
PubChem CID107119511
Molecular FormulaC14H18FNO2
Molecular Weight251.30 g/mol
Exact Mass251.13
IUPAC Name3-[[cyclopropylmethyl(ethyl)amino]methyl]-2-fluorobenzoic acid
SMILESCCN(Cc1cccc(C(=O)O)c1F)CC1CC1
InChIInChI=1S/C14H18FNO2/c1-2-16(8-10-6-7-10)9-11-4-3-5-12(13(11)15)14(17)18/h3-5,10H,2,6-9H2,1H3,(H,17,18)
InChIKeyLQFKRJNUXLUHIX-UHFFFAOYSA-N
XLogP2.76
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.30
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-[[cyclopropylmethyl(ethyl)amino]methyl]benzoic acid
CID 63956833
3-[[cyclopropylmethyl(ethyl)amino]methyl]-2-fluoro-N'-hydroxybenzenecarboximidamide
CID 107116611
2-[[ethyl-[(1-methylpyrrolidin-3-yl)methyl]amino]methyl]benzoic acid
CID 56704647
2-fluoro-3-[[methyl(oxan-4-ylmethyl)amino]methyl]benzoic acid
CID 107119509
3-[[bis(cyclopropylmethyl)amino]methyl]-2-fluorobenzenecarbothioamide
CID 107115607
3-[[bis(cyclopropylmethyl)amino]methyl]-2-fluoro-N'-hydroxybenzenecarboximidamide
CID 107116621
2-fluoro-3-[(N-methylanilino)methyl]benzoic acid
CID 107119323
2-[cyclopropylmethyl-[(2-fluoro-3-methoxyphenyl)methyl]amino]acetic acid
CID 104792711
2-fluoro-3-[[methyl(oxan-2-ylmethyl)amino]methyl]benzoic acid
CID 107119393
3-[cyclopropylmethyl(ethyl)amino]-1-(2-fluorophenyl)propan-1-one
CID 63956709
N-[(2,3-difluorophenyl)methyl]-N-[[1-(1-methylpiperidin-4-yl)piperidin-4-yl]methyl]ethanamine
CID 30852616
3-[[(1,1-dioxothiolan-3-yl)-methylamino]methyl]-2-fluorobenzoic acid
CID 107119372

Frequently Asked Questions

What is the IUPAC name of 3-[[cyclopropylmethyl(ethyl)amino]methyl]-2-fluorobenzoic acid?
The IUPAC name of 3-[[cyclopropylmethyl(ethyl)amino]methyl]-2-fluorobenzoic acid (CID 107119511) is 3-[[cyclopropylmethyl(ethyl)amino]methyl]-2-fluorobenzoic acid.
What is the SMILES notation for 3-[[cyclopropylmethyl(ethyl)amino]methyl]-2-fluorobenzoic acid?
The canonical SMILES for 3-[[cyclopropylmethyl(ethyl)amino]methyl]-2-fluorobenzoic acid is CCN(Cc1cccc(C(=O)O)c1F)CC1CC1.
What is the InChIKey of 3-[[cyclopropylmethyl(ethyl)amino]methyl]-2-fluorobenzoic acid?
The InChIKey is LQFKRJNUXLUHIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18FNO2/c1-2-16(8-10-6-7-10)9-11-4-3-5-12(13(11)15)14(17)18/h3-5,10H,2,6-9H2,1H3,(H,17,18).
What are the key properties of 3-[[cyclopropylmethyl(ethyl)amino]methyl]-2-fluorobenzoic acid?
3-[[cyclopropylmethyl(ethyl)amino]methyl]-2-fluorobenzoic acid has a molecular weight of 251.30 g/mol, XLogP of 2.76, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[cyclopropylmethyl(ethyl)amino]methyl]-2-fluorobenzoic acid is sourced from PubChem (CID 107119511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).