3-[(benzylamino)methyl]-4-fluorobenzoic acid

C15H14FNO2 — CID 68881519

IUPAC3-[(benzylamino)methyl]-4-fluorobenzoic acid
SMILESO=C(O)c1ccc(F)c(CNCc2ccccc2)c1
InChIInChI=1S/C15H14FNO2/c16-14-7-6-12(15(18)19)8-13(14)10-17-9-11-4-2-1-3-5-11/h1-8,17H,9-10H2,(H,18,19)
InChIKeyIPXLUMQERLRFIU-UHFFFAOYSA-N
MW259.28 g/mol
LogP2.81
Rot. Bonds5

About 3-[(benzylamino)methyl]-4-fluorobenzoic acid

3-[(benzylamino)methyl]-4-fluorobenzoic acid (PubChem CID 68881519) has the molecular formula C15H14FNO2 and a molecular weight of 259.28 g/mol. Its IUPAC name is 3-[(benzylamino)methyl]-4-fluorobenzoic acid.

Molecular Properties

Compound Name3-[(benzylamino)methyl]-4-fluorobenzoic acid
PubChem CID68881519
Molecular FormulaC15H14FNO2
Molecular Weight259.28 g/mol
Exact Mass259.10
IUPAC Name3-[(benzylamino)methyl]-4-fluorobenzoic acid
SMILESO=C(O)c1ccc(F)c(CNCc2ccccc2)c1
InChIInChI=1S/C15H14FNO2/c16-14-7-6-12(15(18)19)8-13(14)10-17-9-11-4-2-1-3-5-11/h1-8,17H,9-10H2,(H,18,19)
InChIKeyIPXLUMQERLRFIU-UHFFFAOYSA-N
XLogP2.81
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.28
LogP ≤ 52.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

3-[[(3-chloro-4-fluorophenyl)methylamino]methyl]-4-fluorobenzoic acid
CID 106468572
4-fluoro-3-[[2-(2-methylphenyl)ethylamino]methyl]benzoic acid
CID 107453066
4-fluoro-3-[[(2-methoxy-3-pyridinyl)methylamino]methyl]benzoic acid
CID 107452324
4-fluoro-3-[(1,2-oxazol-5-ylmethylamino)methyl]benzoic acid
CID 106419858
4-fluoro-3-[[(1-methyl-3-phenylpyrazol-4-yl)methylamino]methyl]benzoic acid
CID 166226863
4-fluoro-3-[(pyrrol-1-ylamino)methyl]benzoic acid
CID 107453041
3-[(5-chloro-2-fluoroanilino)methyl]-4-fluorobenzoic acid
CID 107452535
3-[[(3-bromophenyl)methylamino]methyl]-4-fluorobenzamide
CID 61401068
4-(benzylamino)-3-fluorobenzoic acid
CID 62711973
4-[[[3-[(2-fluorophenyl)methoxy]phenyl]methylamino]methyl]benzoic acid
CID 4720686
4-fluoro-3-[[(2-oxo-2-pyrrolidin-1-ylethyl)amino]methyl]benzoic acid
CID 107453251
4-fluoro-3-[(2,4,5-trifluoroanilino)methyl]benzoic acid
CID 107452844

Frequently Asked Questions

What is the IUPAC name of 3-[(benzylamino)methyl]-4-fluorobenzoic acid?
The IUPAC name of 3-[(benzylamino)methyl]-4-fluorobenzoic acid (CID 68881519) is 3-[(benzylamino)methyl]-4-fluorobenzoic acid.
What is the SMILES notation for 3-[(benzylamino)methyl]-4-fluorobenzoic acid?
The canonical SMILES for 3-[(benzylamino)methyl]-4-fluorobenzoic acid is O=C(O)c1ccc(F)c(CNCc2ccccc2)c1.
What is the InChIKey of 3-[(benzylamino)methyl]-4-fluorobenzoic acid?
The InChIKey is IPXLUMQERLRFIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14FNO2/c16-14-7-6-12(15(18)19)8-13(14)10-17-9-11-4-2-1-3-5-11/h1-8,17H,9-10H2,(H,18,19).
What are the key properties of 3-[(benzylamino)methyl]-4-fluorobenzoic acid?
3-[(benzylamino)methyl]-4-fluorobenzoic acid has a molecular weight of 259.28 g/mol, XLogP of 2.81, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(benzylamino)methyl]-4-fluorobenzoic acid is sourced from PubChem (CID 68881519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).