4-fluoro-3-[[[(1S)-1-(4-fluorophenyl)ethyl]amino]methyl]benzonitrile

C16H14F2N2 — CID 81348169

IUPAC4-fluoro-3-[[[(1S)-1-(4-fluorophenyl)ethyl]amino]methyl]benzonitrile
SMILESC[C@H](NCc1cc(C#N)ccc1F)c1ccc(F)cc1
InChIInChI=1S/C16H14F2N2/c1-11(13-3-5-15(17)6-4-13)20-10-14-8-12(9-19)2-7-16(14)18/h2-8,11,20H,10H2,1H3/t11-/m0/s1
InChIKeyHDXGWRFBKDWWQC-NSHDSACASA-N
MW272.30 g/mol
LogP3.69
Rot. Bonds4

About 4-fluoro-3-[[[(1S)-1-(4-fluorophenyl)ethyl]amino]methyl]benzonitrile

4-fluoro-3-[[[(1S)-1-(4-fluorophenyl)ethyl]amino]methyl]benzonitrile (PubChem CID 81348169) has the molecular formula C16H14F2N2 and a molecular weight of 272.30 g/mol. Its IUPAC name is 4-fluoro-3-[[[(1S)-1-(4-fluorophenyl)ethyl]amino]methyl]benzonitrile.

Molecular Properties

Compound Name4-fluoro-3-[[[(1S)-1-(4-fluorophenyl)ethyl]amino]methyl]benzonitrile
PubChem CID81348169
Molecular FormulaC16H14F2N2
Molecular Weight272.30 g/mol
Exact Mass272.11
IUPAC Name4-fluoro-3-[[[(1S)-1-(4-fluorophenyl)ethyl]amino]methyl]benzonitrile
SMILESC[C@H](NCc1cc(C#N)ccc1F)c1ccc(F)cc1
InChIInChI=1S/C16H14F2N2/c1-11(13-3-5-15(17)6-4-13)20-10-14-8-12(9-19)2-7-16(14)18/h2-8,11,20H,10H2,1H3/t11-/m0/s1
InChIKeyHDXGWRFBKDWWQC-NSHDSACASA-N
XLogP3.69
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.30
LogP ≤ 53.69
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
4-fluoro-3-[[[(1S)-1-(4-methoxyphenyl)ethyl]amino]methyl]benzonitrile
CID 81368640
4-fluoro-3-[[[(1S)-1-(3-methylphenyl)ethyl]amino]methyl]benzonitrile
CID 81360543
3-[[[(1R)-1-(3-bromophenyl)ethyl]amino]methyl]-4-fluorobenzonitrile
CID 81382101
3-fluoro-4-[(1-phenylethylamino)methyl]benzonitrile
CID 43179320
3-[(3,3-dimethylbutan-2-ylamino)methyl]-4-fluorobenzonitrile
CID 115627511
4-[1-[(3,4-difluorophenyl)methylamino]ethyl]benzonitrile
CID 43433850
2-[[[(1S)-1-(4-chlorophenyl)ethyl]amino]methyl]-4-fluorobenzonitrile
CID 107904571
2-[[[(1R)-1-(4-chlorophenyl)ethyl]amino]methyl]-4-fluorobenzonitrile
CID 107904569
4-fluoro-3-[(4-hydroxybutan-2-ylamino)methyl]benzonitrile
CID 83178013
1-(3,4-difluorophenyl)-N-[(2,5-difluorophenyl)methyl]ethanamine
CID 43680952

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-3-[[[(1S)-1-(4-fluorophenyl)ethyl]amino]methyl]benzonitrile?
The IUPAC name of 4-fluoro-3-[[[(1S)-1-(4-fluorophenyl)ethyl]amino]methyl]benzonitrile (CID 81348169) is 4-fluoro-3-[[[(1S)-1-(4-fluorophenyl)ethyl]amino]methyl]benzonitrile.
What is the SMILES notation for 4-fluoro-3-[[[(1S)-1-(4-fluorophenyl)ethyl]amino]methyl]benzonitrile?
The canonical SMILES for 4-fluoro-3-[[[(1S)-1-(4-fluorophenyl)ethyl]amino]methyl]benzonitrile is C[C@H](NCc1cc(C#N)ccc1F)c1ccc(F)cc1.
What is the InChIKey of 4-fluoro-3-[[[(1S)-1-(4-fluorophenyl)ethyl]amino]methyl]benzonitrile?
The InChIKey is HDXGWRFBKDWWQC-NSHDSACASA-N. The full InChI is InChI=1S/C16H14F2N2/c1-11(13-3-5-15(17)6-4-13)20-10-14-8-12(9-19)2-7-16(14)18/h2-8,11,20H,10H2,1H3/t11-/m0/s1.
What are the key properties of 4-fluoro-3-[[[(1S)-1-(4-fluorophenyl)ethyl]amino]methyl]benzonitrile?
4-fluoro-3-[[[(1S)-1-(4-fluorophenyl)ethyl]amino]methyl]benzonitrile has a molecular weight of 272.30 g/mol, XLogP of 3.69, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-3-[[[(1S)-1-(4-fluorophenyl)ethyl]amino]methyl]benzonitrile is sourced from PubChem (CID 81348169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).