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

C16H15FN2 — CID 43179320

IUPAC3-fluoro-4-[(1-phenylethylamino)methyl]benzonitrile
SMILESCC(NCc1ccc(C#N)cc1F)c1ccccc1
InChIInChI=1S/C16H15FN2/c1-12(14-5-3-2-4-6-14)19-11-15-8-7-13(10-18)9-16(15)17/h2-9,12,19H,11H2,1H3
InChIKeyWOFIGENFTWVLKE-UHFFFAOYSA-N
MW254.31 g/mol
LogP3.55
Rot. Bonds4

About 3-fluoro-4-[(1-phenylethylamino)methyl]benzonitrile

3-fluoro-4-[(1-phenylethylamino)methyl]benzonitrile (PubChem CID 43179320) has the molecular formula C16H15FN2 and a molecular weight of 254.31 g/mol. Its IUPAC name is 3-fluoro-4-[(1-phenylethylamino)methyl]benzonitrile.

Molecular Properties

Compound Name3-fluoro-4-[(1-phenylethylamino)methyl]benzonitrile
PubChem CID43179320
Molecular FormulaC16H15FN2
Molecular Weight254.31 g/mol
Exact Mass254.12
IUPAC Name3-fluoro-4-[(1-phenylethylamino)methyl]benzonitrile
SMILESCC(NCc1ccc(C#N)cc1F)c1ccccc1
InChIInChI=1S/C16H15FN2/c1-12(14-5-3-2-4-6-14)19-11-15-8-7-13(10-18)9-16(15)17/h2-9,12,19H,11H2,1H3
InChIKeyWOFIGENFTWVLKE-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

3-fluoro-4-[[[(1R)-1-(4-fluorophenyl)ethyl]amino]methyl]benzonitrile
CID 81347792
4-fluoro-3-[[[(1S)-1-phenylethyl]amino]methyl]benzonitrile
CID 28564819
3-fluoro-4-[[[(1R)-1-pyridin-3-ylethyl]amino]methyl]benzonitrile
CID 81405303
3-fluoro-4-[[[(1S)-1-[4-[(S)-methylsulfinyl]phenyl]ethyl]amino]methyl]benzonitrile
CID 97231659
4-fluoro-3-[[[(1S)-1-(4-fluorophenyl)ethyl]amino]methyl]benzonitrile
CID 81348169
4-fluoro-3-[[[(1S)-1-(3-methylphenyl)ethyl]amino]methyl]benzonitrile
CID 81360543
3-fluoro-4-[[[phenyl(pyridin-2-yl)methyl]amino]methyl]benzonitrile
CID 56810906
(1R)-N-[(2-fluoro-4-methoxyphenyl)methyl]-1-phenylethanamine
CID 96930071
3-chloro-4-[[1-(3-fluorophenyl)ethylamino]methyl]benzonitrile
CID 102664293
3-[[[(1R)-1-(3-bromophenyl)ethyl]amino]methyl]-4-fluorobenzonitrile
CID 81382101
4-fluoro-2-[(1-phenylethylamino)methyl]benzonitrile
CID 103912525
3-fluoro-4-[(hexan-2-ylamino)methyl]benzonitrile
CID 62199121

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-[(1-phenylethylamino)methyl]benzonitrile?
The IUPAC name of 3-fluoro-4-[(1-phenylethylamino)methyl]benzonitrile (CID 43179320) is 3-fluoro-4-[(1-phenylethylamino)methyl]benzonitrile.
What is the SMILES notation for 3-fluoro-4-[(1-phenylethylamino)methyl]benzonitrile?
The canonical SMILES for 3-fluoro-4-[(1-phenylethylamino)methyl]benzonitrile is CC(NCc1ccc(C#N)cc1F)c1ccccc1.
What is the InChIKey of 3-fluoro-4-[(1-phenylethylamino)methyl]benzonitrile?
The InChIKey is WOFIGENFTWVLKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15FN2/c1-12(14-5-3-2-4-6-14)19-11-15-8-7-13(10-18)9-16(15)17/h2-9,12,19H,11H2,1H3.
What are the key properties of 3-fluoro-4-[(1-phenylethylamino)methyl]benzonitrile?
3-fluoro-4-[(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 3-fluoro-4-[(1-phenylethylamino)methyl]benzonitrile is sourced from PubChem (CID 43179320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).