4-[(4-ethylanilino)methyl]-3-fluorobenzonitrile

C16H15FN2 — CID 28583209

IUPAC4-[(4-ethylanilino)methyl]-3-fluorobenzonitrile
SMILESCCc1ccc(NCc2ccc(C#N)cc2F)cc1
InChIInChI=1S/C16H15FN2/c1-2-12-4-7-15(8-5-12)19-11-14-6-3-13(10-18)9-16(14)17/h3-9,19H,2,11H2,1H3
InChIKeyPYZBADOLCLBOTM-UHFFFAOYSA-N
MW254.31 g/mol
LogP3.87
Rot. Bonds4

About 4-[(4-ethylanilino)methyl]-3-fluorobenzonitrile

4-[(4-ethylanilino)methyl]-3-fluorobenzonitrile (PubChem CID 28583209) has the molecular formula C16H15FN2 and a molecular weight of 254.31 g/mol. Its IUPAC name is 4-[(4-ethylanilino)methyl]-3-fluorobenzonitrile.

Molecular Properties

Compound Name4-[(4-ethylanilino)methyl]-3-fluorobenzonitrile
PubChem CID28583209
Molecular FormulaC16H15FN2
Molecular Weight254.31 g/mol
Exact Mass254.12
IUPAC Name4-[(4-ethylanilino)methyl]-3-fluorobenzonitrile
SMILESCCc1ccc(NCc2ccc(C#N)cc2F)cc1
InChIInChI=1S/C16H15FN2/c1-2-12-4-7-15(8-5-12)19-11-14-6-3-13(10-18)9-16(14)17/h3-9,19H,2,11H2,1H3
InChIKeyPYZBADOLCLBOTM-UHFFFAOYSA-N
XLogP3.87
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.31
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-[[4-(cyanomethyl)anilino]methyl]-3-fluorobenzonitrile
CID 60716258
4-[(4-cyano-3-methylanilino)methyl]-3-fluorobenzonitrile
CID 81273859
N-[(4-cyano-2-fluorophenyl)methyl]-4-ethylbenzamide
CID 63359701
3-fluoro-4-[(3-fluoro-5-methylanilino)methyl]benzonitrile
CID 79054750
3-fluoro-4-[(3-fluoro-4-methoxyanilino)methyl]benzonitrile
CID 43380821
4-[(3,4-dimethoxyanilino)methyl]-3-fluorobenzonitrile
CID 28575181
4-[(3-bromo-4-methoxyanilino)methyl]-3-fluorobenzonitrile
CID 63997444
4-[(2,2-dimethylpropylamino)methyl]-3-fluorobenzonitrile
CID 61167615
4-[(2,6-dibromo-4-methylanilino)methyl]-3-fluorobenzonitrile
CID 28991488
3-fluoro-4-[(4-fluoro-2-iodoanilino)methyl]benzonitrile
CID 79769186
4-ethoxy-N-[[4-[(4-ethoxyanilino)methyl]-3-fluorophenyl]methyl]aniline
CID 132991407
3-fluoro-4-[[(4-methoxyphenyl)methylamino]methyl]benzonitrile
CID 28575352

Frequently Asked Questions

What is the IUPAC name of 4-[(4-ethylanilino)methyl]-3-fluorobenzonitrile?
The IUPAC name of 4-[(4-ethylanilino)methyl]-3-fluorobenzonitrile (CID 28583209) is 4-[(4-ethylanilino)methyl]-3-fluorobenzonitrile.
What is the SMILES notation for 4-[(4-ethylanilino)methyl]-3-fluorobenzonitrile?
The canonical SMILES for 4-[(4-ethylanilino)methyl]-3-fluorobenzonitrile is CCc1ccc(NCc2ccc(C#N)cc2F)cc1.
What is the InChIKey of 4-[(4-ethylanilino)methyl]-3-fluorobenzonitrile?
The InChIKey is PYZBADOLCLBOTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15FN2/c1-2-12-4-7-15(8-5-12)19-11-14-6-3-13(10-18)9-16(14)17/h3-9,19H,2,11H2,1H3.
What are the key properties of 4-[(4-ethylanilino)methyl]-3-fluorobenzonitrile?
4-[(4-ethylanilino)methyl]-3-fluorobenzonitrile has a molecular weight of 254.31 g/mol, XLogP of 3.87, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-ethylanilino)methyl]-3-fluorobenzonitrile is sourced from PubChem (CID 28583209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).