3-[1-(3-cyanophenyl)ethylamino]-4-fluorobenzoic acid

C16H13FN2O2 — CID 43787606

IUPAC3-[1-(3-cyanophenyl)ethylamino]-4-fluorobenzoic acid
SMILESCC(Nc1cc(C(=O)O)ccc1F)c1cccc(C#N)c1
InChIInChI=1S/C16H13FN2O2/c1-10(12-4-2-3-11(7-12)9-18)19-15-8-13(16(20)21)5-6-14(15)17/h2-8,10,19H,1H3,(H,20,21)
InChIKeyGQFOCUMGOFXLOS-UHFFFAOYSA-N
MW284.29 g/mol
LogP3.57
Rot. Bonds4

About 3-[1-(3-cyanophenyl)ethylamino]-4-fluorobenzoic acid

3-[1-(3-cyanophenyl)ethylamino]-4-fluorobenzoic acid (PubChem CID 43787606) has the molecular formula C16H13FN2O2 and a molecular weight of 284.29 g/mol. Its IUPAC name is 3-[1-(3-cyanophenyl)ethylamino]-4-fluorobenzoic acid.

Molecular Properties

Compound Name3-[1-(3-cyanophenyl)ethylamino]-4-fluorobenzoic acid
PubChem CID43787606
Molecular FormulaC16H13FN2O2
Molecular Weight284.29 g/mol
Exact Mass284.10
IUPAC Name3-[1-(3-cyanophenyl)ethylamino]-4-fluorobenzoic acid
SMILESCC(Nc1cc(C(=O)O)ccc1F)c1cccc(C#N)c1
InChIInChI=1S/C16H13FN2O2/c1-10(12-4-2-3-11(7-12)9-18)19-15-8-13(16(20)21)5-6-14(15)17/h2-8,10,19H,1H3,(H,20,21)
InChIKeyGQFOCUMGOFXLOS-UHFFFAOYSA-N
XLogP3.57
TPSA73.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.29
LogP ≤ 53.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-[1-(4-cyanophenyl)ethylamino]-4-fluorobenzoic acid
CID 43728169
4-fluoro-3-[1-(3-methoxyphenyl)ethylamino]benzoic acid
CID 43728194
4-fluoro-3-[(2-methyl-1-phenylpropyl)amino]benzoic acid
CID 43787604
4-fluoro-3-[1-(4-methoxyphenyl)ethylamino]benzoic acid
CID 43728187
3-(1,1-difluoropropan-2-ylamino)-4-fluorobenzoic acid
CID 102868800
3-[1-(2-bromo-6-fluoroanilino)ethyl]benzonitrile
CID 107598019
4-methyl-3-[1-(3-methylphenyl)ethylamino]benzoic acid
CID 43787480
3-[1-(2-bromo-4,6-difluoroanilino)ethyl]benzonitrile
CID 43775061
3-[1-(3-cyanoanilino)ethyl]benzonitrile
CID 43762552
3-(azanylidyne(113C)methyl)(13C)benzoic acid
CID 76973042
3-[1-(2,4,6-trimethylanilino)ethyl]benzonitrile
CID 60924468
3-[1-(1-phenylethylamino)ethyl]benzonitrile
CID 43755971

Frequently Asked Questions

What is the IUPAC name of 3-[1-(3-cyanophenyl)ethylamino]-4-fluorobenzoic acid?
The IUPAC name of 3-[1-(3-cyanophenyl)ethylamino]-4-fluorobenzoic acid (CID 43787606) is 3-[1-(3-cyanophenyl)ethylamino]-4-fluorobenzoic acid.
What is the SMILES notation for 3-[1-(3-cyanophenyl)ethylamino]-4-fluorobenzoic acid?
The canonical SMILES for 3-[1-(3-cyanophenyl)ethylamino]-4-fluorobenzoic acid is CC(Nc1cc(C(=O)O)ccc1F)c1cccc(C#N)c1.
What is the InChIKey of 3-[1-(3-cyanophenyl)ethylamino]-4-fluorobenzoic acid?
The InChIKey is GQFOCUMGOFXLOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13FN2O2/c1-10(12-4-2-3-11(7-12)9-18)19-15-8-13(16(20)21)5-6-14(15)17/h2-8,10,19H,1H3,(H,20,21).
What are the key properties of 3-[1-(3-cyanophenyl)ethylamino]-4-fluorobenzoic acid?
3-[1-(3-cyanophenyl)ethylamino]-4-fluorobenzoic acid has a molecular weight of 284.29 g/mol, XLogP of 3.57, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(3-cyanophenyl)ethylamino]-4-fluorobenzoic acid is sourced from PubChem (CID 43787606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).