4-[[[cyano-(3-fluorophenyl)methyl]amino]methyl]benzoic acid

C16H13FN2O2 — CID 84817668

IUPAC4-[[[cyano-(3-fluorophenyl)methyl]amino]methyl]benzoic acid
SMILESN#CC(NCc1ccc(C(=O)O)cc1)c1cccc(F)c1
InChIInChI=1S/C16H13FN2O2/c17-14-3-1-2-13(8-14)15(9-18)19-10-11-4-6-12(7-5-11)16(20)21/h1-8,15,19H,10H2,(H,20,21)
InChIKeyNZDKFCABKLFOSQ-UHFFFAOYSA-N
MW284.29 g/mol
LogP2.88
Rot. Bonds5

About 4-[[[cyano-(3-fluorophenyl)methyl]amino]methyl]benzoic acid

4-[[[cyano-(3-fluorophenyl)methyl]amino]methyl]benzoic acid (PubChem CID 84817668) has the molecular formula C16H13FN2O2 and a molecular weight of 284.29 g/mol. Its IUPAC name is 4-[[[cyano-(3-fluorophenyl)methyl]amino]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[[cyano-(3-fluorophenyl)methyl]amino]methyl]benzoic acid
PubChem CID84817668
Molecular FormulaC16H13FN2O2
Molecular Weight284.29 g/mol
Exact Mass284.10
IUPAC Name4-[[[cyano-(3-fluorophenyl)methyl]amino]methyl]benzoic acid
SMILESN#CC(NCc1ccc(C(=O)O)cc1)c1cccc(F)c1
InChIInChI=1S/C16H13FN2O2/c17-14-3-1-2-13(8-14)15(9-18)19-10-11-4-6-12(7-5-11)16(20)21/h1-8,15,19H,10H2,(H,20,21)
InChIKeyNZDKFCABKLFOSQ-UHFFFAOYSA-N
XLogP2.88
TPSA73.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.29
LogP ≤ 52.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-(benzylamino)-2-(3-fluorophenyl)acetonitrile
CID 10823953
4-[[[(1S)-1-(3-fluorophenyl)ethyl]amino]methyl]-N-methylbenzamide
CID 28620365
(2S)-2-(benzylamino)-2-phenylacetonitrile
CID 10619409
3-[[[(1R)-1-(3-fluorophenyl)ethyl]amino]methyl]benzoic acid
CID 103258711
methyl 4-[[[(1R)-1-(3-fluorophenyl)ethyl]amino]methyl]benzoate
CID 28682924
4-[[1-(3-fluorophenyl)ethyl-methylamino]methyl]benzoic acid
CID 65056307
4-[[[1-(3-fluorophenyl)-4-methoxybutan-2-yl]amino]methyl]benzoic acid
CID 122036161
2-fluoro-4-[[1-(3-fluorophenyl)ethylamino]methyl]benzoic acid
CID 106699898
4-[[[(1R)-1-(3-chlorophenyl)ethyl]amino]methyl]benzoic acid
CID 81366062
2-[(4-chlorophenyl)methylamino]-2-(4-fluorophenyl)acetonitrile
CID 82019785
4-[[[4-(3-fluorophenyl)-2-methylbutanoyl]amino]methyl]benzoic acid
CID 119165629
4-[[[1-[(3-fluorophenyl)methyl]cyclobutyl]amino]methyl]benzoic acid
CID 122033086

Frequently Asked Questions

What is the IUPAC name of 4-[[[cyano-(3-fluorophenyl)methyl]amino]methyl]benzoic acid?
The IUPAC name of 4-[[[cyano-(3-fluorophenyl)methyl]amino]methyl]benzoic acid (CID 84817668) is 4-[[[cyano-(3-fluorophenyl)methyl]amino]methyl]benzoic acid.
What is the SMILES notation for 4-[[[cyano-(3-fluorophenyl)methyl]amino]methyl]benzoic acid?
The canonical SMILES for 4-[[[cyano-(3-fluorophenyl)methyl]amino]methyl]benzoic acid is N#CC(NCc1ccc(C(=O)O)cc1)c1cccc(F)c1.
What is the InChIKey of 4-[[[cyano-(3-fluorophenyl)methyl]amino]methyl]benzoic acid?
The InChIKey is NZDKFCABKLFOSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13FN2O2/c17-14-3-1-2-13(8-14)15(9-18)19-10-11-4-6-12(7-5-11)16(20)21/h1-8,15,19H,10H2,(H,20,21).
What are the key properties of 4-[[[cyano-(3-fluorophenyl)methyl]amino]methyl]benzoic acid?
4-[[[cyano-(3-fluorophenyl)methyl]amino]methyl]benzoic acid has a molecular weight of 284.29 g/mol, XLogP of 2.88, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[cyano-(3-fluorophenyl)methyl]amino]methyl]benzoic acid is sourced from PubChem (CID 84817668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).