4-fluoro-2-[(1-phenylethylamino)methyl]benzonitrile

C16H15FN2 — CID 103912525

IUPAC4-fluoro-2-[(1-phenylethylamino)methyl]benzonitrile
SMILESCC(NCc1cc(F)ccc1C#N)c1ccccc1
InChIInChI=1S/C16H15FN2/c1-12(13-5-3-2-4-6-13)19-11-15-9-16(17)8-7-14(15)10-18/h2-9,12,19H,11H2,1H3
InChIKeyTYEMWAKAUNSQDZ-UHFFFAOYSA-N
MW254.31 g/mol
LogP3.55
Rot. Bonds4

About 4-fluoro-2-[(1-phenylethylamino)methyl]benzonitrile

4-fluoro-2-[(1-phenylethylamino)methyl]benzonitrile (PubChem CID 103912525) has the molecular formula C16H15FN2 and a molecular weight of 254.31 g/mol. Its IUPAC name is 4-fluoro-2-[(1-phenylethylamino)methyl]benzonitrile.

Molecular Properties

Compound Name4-fluoro-2-[(1-phenylethylamino)methyl]benzonitrile
PubChem CID103912525
Molecular FormulaC16H15FN2
Molecular Weight254.31 g/mol
Exact Mass254.12
IUPAC Name4-fluoro-2-[(1-phenylethylamino)methyl]benzonitrile
SMILESCC(NCc1cc(F)ccc1C#N)c1ccccc1
InChIInChI=1S/C16H15FN2/c1-12(13-5-3-2-4-6-13)19-11-15-9-16(17)8-7-14(15)10-18/h2-9,12,19H,11H2,1H3
InChIKeyTYEMWAKAUNSQDZ-UHFFFAOYSA-N
XLogP3.55
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 ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-[[[(1S)-1-(4-chlorophenyl)ethyl]amino]methyl]-4-fluorobenzonitrile
CID 107904571
2-[[[(1R)-1-(4-chlorophenyl)ethyl]amino]methyl]-4-fluorobenzonitrile
CID 107904569
2-[[1-(3-chlorophenyl)ethylamino]methyl]-4-fluorobenzonitrile
CID 103912626
4-fluoro-2-[[[(1R)-1-(2-methoxyphenyl)ethyl]amino]methyl]benzonitrile
CID 107904601
4-fluoro-2-[[[(1S)-1-(2-methoxyphenyl)ethyl]amino]methyl]benzonitrile
CID 107904599
2-fluoro-3-[[[(1R)-1-phenylethyl]amino]methyl]benzonitrile
CID 103913767
4-fluoro-2-[[1-(5-methylfuran-2-yl)ethylamino]methyl]benzonitrile
CID 104578483
4-fluoro-2-[(pentan-2-ylamino)methyl]benzonitrile
CID 107903665
3-fluoro-4-[(1-phenylethylamino)methyl]benzonitrile
CID 43179320
4-fluoro-3-[[[(1S)-1-phenylethyl]amino]methyl]benzonitrile
CID 28564819
2-[(1-cyclopropylpropan-2-ylamino)methyl]-4-fluorobenzonitrile
CID 107904345
4-fluoro-2-[(1-methylsulfonylpropan-2-ylamino)methyl]benzonitrile
CID 107904386

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-2-[(1-phenylethylamino)methyl]benzonitrile?
The IUPAC name of 4-fluoro-2-[(1-phenylethylamino)methyl]benzonitrile (CID 103912525) is 4-fluoro-2-[(1-phenylethylamino)methyl]benzonitrile.
What is the SMILES notation for 4-fluoro-2-[(1-phenylethylamino)methyl]benzonitrile?
The canonical SMILES for 4-fluoro-2-[(1-phenylethylamino)methyl]benzonitrile is CC(NCc1cc(F)ccc1C#N)c1ccccc1.
What is the InChIKey of 4-fluoro-2-[(1-phenylethylamino)methyl]benzonitrile?
The InChIKey is TYEMWAKAUNSQDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15FN2/c1-12(13-5-3-2-4-6-13)19-11-15-9-16(17)8-7-14(15)10-18/h2-9,12,19H,11H2,1H3.
What are the key properties of 4-fluoro-2-[(1-phenylethylamino)methyl]benzonitrile?
4-fluoro-2-[(1-phenylethylamino)methyl]benzonitrile has a molecular weight of 254.31 g/mol, XLogP of 3.55, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-2-[(1-phenylethylamino)methyl]benzonitrile is sourced from PubChem (CID 103912525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).