2-[[[(1S)-1-(4-chlorophenyl)ethyl]amino]methyl]-4-fluorobenzonitrile

C16H14ClFN2 — CID 107904571

IUPAC2-[[[(1S)-1-(4-chlorophenyl)ethyl]amino]methyl]-4-fluorobenzonitrile
SMILESC[C@H](NCc1cc(F)ccc1C#N)c1ccc(Cl)cc1
InChIInChI=1S/C16H14ClFN2/c1-11(12-2-5-15(17)6-3-12)20-10-14-8-16(18)7-4-13(14)9-19/h2-8,11,20H,10H2,1H3/t11-/m0/s1
InChIKeyGORZGJMJOOWLJL-NSHDSACASA-N
MW288.75 g/mol
LogP4.20
Rot. Bonds4

About 2-[[[(1S)-1-(4-chlorophenyl)ethyl]amino]methyl]-4-fluorobenzonitrile

2-[[[(1S)-1-(4-chlorophenyl)ethyl]amino]methyl]-4-fluorobenzonitrile (PubChem CID 107904571) has the molecular formula C16H14ClFN2 and a molecular weight of 288.75 g/mol. Its IUPAC name is 2-[[[(1S)-1-(4-chlorophenyl)ethyl]amino]methyl]-4-fluorobenzonitrile.

Molecular Properties

Compound Name2-[[[(1S)-1-(4-chlorophenyl)ethyl]amino]methyl]-4-fluorobenzonitrile
PubChem CID107904571
Molecular FormulaC16H14ClFN2
Molecular Weight288.75 g/mol
Exact Mass288.08
IUPAC Name2-[[[(1S)-1-(4-chlorophenyl)ethyl]amino]methyl]-4-fluorobenzonitrile
SMILESC[C@H](NCc1cc(F)ccc1C#N)c1ccc(Cl)cc1
InChIInChI=1S/C16H14ClFN2/c1-11(12-2-5-15(17)6-3-12)20-10-14-8-16(18)7-4-13(14)9-19/h2-8,11,20H,10H2,1H3/t11-/m0/s1
InChIKeyGORZGJMJOOWLJL-NSHDSACASA-N
XLogP4.20
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.75
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-[[[(1R)-1-(4-chlorophenyl)ethyl]amino]methyl]-4-fluorobenzonitrile
CID 107904569
4-fluoro-2-[(1-phenylethylamino)methyl]benzonitrile
CID 103912525
2-[[1-(3-chlorophenyl)ethylamino]methyl]-4-fluorobenzonitrile
CID 103912626
(1S)-N-[(2-chloro-5-fluorophenyl)methyl]-1-(4-chlorophenyl)ethanamine
CID 102615832
2-[[1-(4-chlorophenyl)ethylamino]methyl]benzonitrile
CID 60693747
(1S)-N-[(2-bromo-5-fluorophenyl)methyl]-1-(4-chlorophenyl)ethanamine
CID 81355189
(1S)-1-(4-chlorophenyl)-N-[(5-fluoro-2-nitrophenyl)methyl]ethanamine
CID 81356643
4-fluoro-3-[[[(1S)-1-(4-fluorophenyl)ethyl]amino]methyl]benzonitrile
CID 81348169
4-fluoro-2-[[[(1R)-1-(2-methoxyphenyl)ethyl]amino]methyl]benzonitrile
CID 107904601
4-fluoro-2-[[1-(5-methylfuran-2-yl)ethylamino]methyl]benzonitrile
CID 104578483
4-fluoro-2-[[[(1S)-1-(2-methoxyphenyl)ethyl]amino]methyl]benzonitrile
CID 107904599
4-fluoro-2-[(pentan-2-ylamino)methyl]benzonitrile
CID 107903665

Frequently Asked Questions

What is the IUPAC name of 2-[[[(1S)-1-(4-chlorophenyl)ethyl]amino]methyl]-4-fluorobenzonitrile?
The IUPAC name of 2-[[[(1S)-1-(4-chlorophenyl)ethyl]amino]methyl]-4-fluorobenzonitrile (CID 107904571) is 2-[[[(1S)-1-(4-chlorophenyl)ethyl]amino]methyl]-4-fluorobenzonitrile.
What is the SMILES notation for 2-[[[(1S)-1-(4-chlorophenyl)ethyl]amino]methyl]-4-fluorobenzonitrile?
The canonical SMILES for 2-[[[(1S)-1-(4-chlorophenyl)ethyl]amino]methyl]-4-fluorobenzonitrile is C[C@H](NCc1cc(F)ccc1C#N)c1ccc(Cl)cc1.
What is the InChIKey of 2-[[[(1S)-1-(4-chlorophenyl)ethyl]amino]methyl]-4-fluorobenzonitrile?
The InChIKey is GORZGJMJOOWLJL-NSHDSACASA-N. The full InChI is InChI=1S/C16H14ClFN2/c1-11(12-2-5-15(17)6-3-12)20-10-14-8-16(18)7-4-13(14)9-19/h2-8,11,20H,10H2,1H3/t11-/m0/s1.
What are the key properties of 2-[[[(1S)-1-(4-chlorophenyl)ethyl]amino]methyl]-4-fluorobenzonitrile?
2-[[[(1S)-1-(4-chlorophenyl)ethyl]amino]methyl]-4-fluorobenzonitrile has a molecular weight of 288.75 g/mol, XLogP of 4.20, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[(1S)-1-(4-chlorophenyl)ethyl]amino]methyl]-4-fluorobenzonitrile is sourced from PubChem (CID 107904571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).