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

C16H13FN2O2 — CID 43728169

IUPAC3-[1-(4-cyanophenyl)ethylamino]-4-fluorobenzoic acid
SMILESCC(Nc1cc(C(=O)O)ccc1F)c1ccc(C#N)cc1
InChIInChI=1S/C16H13FN2O2/c1-10(12-4-2-11(9-18)3-5-12)19-15-8-13(16(20)21)6-7-14(15)17/h2-8,10,19H,1H3,(H,20,21)
InChIKeyFGFCXMWFHYRFLA-UHFFFAOYSA-N
MW284.29 g/mol
LogP3.57
Rot. Bonds4

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

3-[1-(4-cyanophenyl)ethylamino]-4-fluorobenzoic acid (PubChem CID 43728169) has the molecular formula C16H13FN2O2 and a molecular weight of 284.29 g/mol. Its IUPAC name is 3-[1-(4-cyanophenyl)ethylamino]-4-fluorobenzoic acid.

Molecular Properties

Compound Name3-[1-(4-cyanophenyl)ethylamino]-4-fluorobenzoic acid
PubChem CID43728169
Molecular FormulaC16H13FN2O2
Molecular Weight284.29 g/mol
Exact Mass284.10
IUPAC Name3-[1-(4-cyanophenyl)ethylamino]-4-fluorobenzoic acid
SMILESCC(Nc1cc(C(=O)O)ccc1F)c1ccc(C#N)cc1
InChIInChI=1S/C16H13FN2O2/c1-10(12-4-2-11(9-18)3-5-12)19-15-8-13(16(20)21)6-7-14(15)17/h2-8,10,19H,1H3,(H,20,21)
InChIKeyFGFCXMWFHYRFLA-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-(3-cyanophenyl)ethylamino]-4-fluorobenzoic acid
CID 43787606
4-fluoro-3-[1-(4-methoxyphenyl)ethylamino]benzoic acid
CID 43728187
3-(1,1-difluoropropan-2-ylamino)-4-fluorobenzoic acid
CID 102868800
4-fluoro-3-[1-(3-methoxyphenyl)ethylamino]benzoic acid
CID 43728194
methyl 3-[1-(4-chlorophenyl)ethylamino]-4-fluorobenzoate
CID 43684447
4-fluoro-3-[(2-methyl-1-phenylpropyl)amino]benzoic acid
CID 43787604
4-fluoro-3-[1-(4-methylsulfanylphenyl)ethylamino]benzamide
CID 43701049
3-fluoro-4-[1-(4-methoxyphenyl)ethylamino]benzoic acid
CID 66195091
4-[1-(2,6-difluoro-3-methylanilino)ethyl]benzonitrile
CID 82818775
4-fluoro-3-[1-(2-hydroxy-4-methylphenyl)ethylamino]benzoic acid
CID 43728017
4-[1-(5-fluoro-2-methylanilino)ethyl]benzonitrile
CID 43195440
4-[1-(4-chloro-2-methylanilino)ethyl]benzonitrile
CID 43111374

Frequently Asked Questions

What is the IUPAC name of 3-[1-(4-cyanophenyl)ethylamino]-4-fluorobenzoic acid?
The IUPAC name of 3-[1-(4-cyanophenyl)ethylamino]-4-fluorobenzoic acid (CID 43728169) is 3-[1-(4-cyanophenyl)ethylamino]-4-fluorobenzoic acid.
What is the SMILES notation for 3-[1-(4-cyanophenyl)ethylamino]-4-fluorobenzoic acid?
The canonical SMILES for 3-[1-(4-cyanophenyl)ethylamino]-4-fluorobenzoic acid is CC(Nc1cc(C(=O)O)ccc1F)c1ccc(C#N)cc1.
What is the InChIKey of 3-[1-(4-cyanophenyl)ethylamino]-4-fluorobenzoic acid?
The InChIKey is FGFCXMWFHYRFLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13FN2O2/c1-10(12-4-2-11(9-18)3-5-12)19-15-8-13(16(20)21)6-7-14(15)17/h2-8,10,19H,1H3,(H,20,21).
What are the key properties of 3-[1-(4-cyanophenyl)ethylamino]-4-fluorobenzoic acid?
3-[1-(4-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-(4-cyanophenyl)ethylamino]-4-fluorobenzoic acid is sourced from PubChem (CID 43728169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).