4-[1-(2-aminophenyl)ethylamino]-3-fluorobenzonitrile

C15H14FN3 — CID 60871577

IUPAC4-[1-(2-aminophenyl)ethylamino]-3-fluorobenzonitrile
SMILESCC(Nc1ccc(C#N)cc1F)c1ccccc1N
InChIInChI=1S/C15H14FN3/c1-10(12-4-2-3-5-14(12)18)19-15-7-6-11(9-17)8-13(15)16/h2-8,10,19H,18H2,1H3
InChIKeyMYPLJPDBBHYROE-UHFFFAOYSA-N
MW255.30 g/mol
LogP3.45
Rot. Bonds3

About 4-[1-(2-aminophenyl)ethylamino]-3-fluorobenzonitrile

4-[1-(2-aminophenyl)ethylamino]-3-fluorobenzonitrile (PubChem CID 60871577) has the molecular formula C15H14FN3 and a molecular weight of 255.30 g/mol. Its IUPAC name is 4-[1-(2-aminophenyl)ethylamino]-3-fluorobenzonitrile.

Molecular Properties

Compound Name4-[1-(2-aminophenyl)ethylamino]-3-fluorobenzonitrile
PubChem CID60871577
Molecular FormulaC15H14FN3
Molecular Weight255.30 g/mol
Exact Mass255.12
IUPAC Name4-[1-(2-aminophenyl)ethylamino]-3-fluorobenzonitrile
SMILESCC(Nc1ccc(C#N)cc1F)c1ccccc1N
InChIInChI=1S/C15H14FN3/c1-10(12-4-2-3-5-14(12)18)19-15-7-6-11(9-17)8-13(15)16/h2-8,10,19H,18H2,1H3
InChIKeyMYPLJPDBBHYROE-UHFFFAOYSA-N
XLogP3.45
TPSA61.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.30
LogP ≤ 53.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

3-fluoro-4-[1-(2-methoxy-5-methylphenyl)ethylamino]benzonitrile
CID 78980856
3-fluoro-4-(propan-2-ylamino)benzonitrile
CID 43656980
4-[1-(1-benzofuran-2-yl)ethylamino]-3-fluorobenzonitrile
CID 78980854
3-fluoro-4-(1-phenylpropan-2-ylamino)benzonitrile
CID 55182013
2-(4-cyano-2-fluoroanilino)propanamide
CID 43657192
2-[1-(2-aminophenyl)ethylamino]-4-methylbenzonitrile
CID 62308355
3-fluoro-5-[1-(2-hydroxyphenyl)ethylamino]-4-methylbenzonitrile
CID 43728427
2-(4-cyano-2-fluoroanilino)propanoic acid
CID 43656940
2-[1-(2-aminophenyl)ethylamino]-6-methylpyridine-4-carbonitrile
CID 114770295
4-[1-[4-(difluoromethoxy)phenyl]ethylamino]-3-fluorobenzonitrile
CID 133350712
3-(4-cyano-2-fluoroanilino)butanamide
CID 115685019
5-bromo-2-[1-(2-fluorophenyl)ethylamino]benzonitrile
CID 82708478

Frequently Asked Questions

What is the IUPAC name of 4-[1-(2-aminophenyl)ethylamino]-3-fluorobenzonitrile?
The IUPAC name of 4-[1-(2-aminophenyl)ethylamino]-3-fluorobenzonitrile (CID 60871577) is 4-[1-(2-aminophenyl)ethylamino]-3-fluorobenzonitrile.
What is the SMILES notation for 4-[1-(2-aminophenyl)ethylamino]-3-fluorobenzonitrile?
The canonical SMILES for 4-[1-(2-aminophenyl)ethylamino]-3-fluorobenzonitrile is CC(Nc1ccc(C#N)cc1F)c1ccccc1N.
What is the InChIKey of 4-[1-(2-aminophenyl)ethylamino]-3-fluorobenzonitrile?
The InChIKey is MYPLJPDBBHYROE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14FN3/c1-10(12-4-2-3-5-14(12)18)19-15-7-6-11(9-17)8-13(15)16/h2-8,10,19H,18H2,1H3.
What are the key properties of 4-[1-(2-aminophenyl)ethylamino]-3-fluorobenzonitrile?
4-[1-(2-aminophenyl)ethylamino]-3-fluorobenzonitrile has a molecular weight of 255.30 g/mol, XLogP of 3.45, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(2-aminophenyl)ethylamino]-3-fluorobenzonitrile is sourced from PubChem (CID 60871577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).