5-[[[(1S)-1-(4-bromophenyl)ethyl]amino]methyl]-2-fluorobenzonitrile

C16H14BrFN2 — CID 106835037

IUPAC5-[[[(1S)-1-(4-bromophenyl)ethyl]amino]methyl]-2-fluorobenzonitrile
SMILESC[C@H](NCc1ccc(F)c(C#N)c1)c1ccc(Br)cc1
InChIInChI=1S/C16H14BrFN2/c1-11(13-3-5-15(17)6-4-13)20-10-12-2-7-16(18)14(8-12)9-19/h2-8,11,20H,10H2,1H3/t11-/m0/s1
InChIKeySJCKJMKIIIHCTM-NSHDSACASA-N
MW333.20 g/mol
LogP4.31
Rot. Bonds4

About 5-[[[(1S)-1-(4-bromophenyl)ethyl]amino]methyl]-2-fluorobenzonitrile

5-[[[(1S)-1-(4-bromophenyl)ethyl]amino]methyl]-2-fluorobenzonitrile (PubChem CID 106835037) has the molecular formula C16H14BrFN2 and a molecular weight of 333.20 g/mol. Its IUPAC name is 5-[[[(1S)-1-(4-bromophenyl)ethyl]amino]methyl]-2-fluorobenzonitrile.

Molecular Properties

Compound Name5-[[[(1S)-1-(4-bromophenyl)ethyl]amino]methyl]-2-fluorobenzonitrile
PubChem CID106835037
Molecular FormulaC16H14BrFN2
Molecular Weight333.20 g/mol
Exact Mass332.03
IUPAC Name5-[[[(1S)-1-(4-bromophenyl)ethyl]amino]methyl]-2-fluorobenzonitrile
SMILESC[C@H](NCc1ccc(F)c(C#N)c1)c1ccc(Br)cc1
InChIInChI=1S/C16H14BrFN2/c1-11(13-3-5-15(17)6-4-13)20-10-12-2-7-16(18)14(8-12)9-19/h2-8,11,20H,10H2,1H3/t11-/m0/s1
InChIKeySJCKJMKIIIHCTM-NSHDSACASA-N
XLogP4.31
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.20
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-fluoro-5-[[[(1S)-1-(4-methylphenyl)ethyl]amino]methyl]benzonitrile
CID 107880338
5-[[1-(3,4-dichlorophenyl)ethylamino]methyl]-2-fluorobenzonitrile
CID 103859975
(1S)-1-(4-bromophenyl)-N-[(4-fluoro-3-methylphenyl)methyl]ethanamine
CID 81353609
(1R)-1-(4-bromophenyl)-N-[(4-chloro-3-fluorophenyl)methyl]ethanamine
CID 78921742
4-[1-[(3,4-difluorophenyl)methylamino]ethyl]benzonitrile
CID 43433850
(1R)-N-[(4-bromophenyl)methyl]-1-(4-fluorophenyl)ethanamine
CID 28622733
2-fluoro-5-[(2-methylpentan-3-ylamino)methyl]benzonitrile
CID 107880125
5-[(2,2-dimethylhydrazinyl)methyl]-2-fluorobenzonitrile
CID 107880389
4-[[[(1S)-1-(4-bromophenyl)ethyl]amino]methyl]-2,6-difluorophenol
CID 81359778
2-fluoro-5-[(hexan-2-ylamino)methyl]benzonitrile
CID 114012120
1-(4-bromophenyl)-N-[(3,4-dimethylphenyl)methyl]ethanamine
CID 60658197
(1R)-N-[(4-bromo-3-methylphenyl)methyl]-1-(4-bromophenyl)ethanamine
CID 81355163

Frequently Asked Questions

What is the IUPAC name of 5-[[[(1S)-1-(4-bromophenyl)ethyl]amino]methyl]-2-fluorobenzonitrile?
The IUPAC name of 5-[[[(1S)-1-(4-bromophenyl)ethyl]amino]methyl]-2-fluorobenzonitrile (CID 106835037) is 5-[[[(1S)-1-(4-bromophenyl)ethyl]amino]methyl]-2-fluorobenzonitrile.
What is the SMILES notation for 5-[[[(1S)-1-(4-bromophenyl)ethyl]amino]methyl]-2-fluorobenzonitrile?
The canonical SMILES for 5-[[[(1S)-1-(4-bromophenyl)ethyl]amino]methyl]-2-fluorobenzonitrile is C[C@H](NCc1ccc(F)c(C#N)c1)c1ccc(Br)cc1.
What is the InChIKey of 5-[[[(1S)-1-(4-bromophenyl)ethyl]amino]methyl]-2-fluorobenzonitrile?
The InChIKey is SJCKJMKIIIHCTM-NSHDSACASA-N. The full InChI is InChI=1S/C16H14BrFN2/c1-11(13-3-5-15(17)6-4-13)20-10-12-2-7-16(18)14(8-12)9-19/h2-8,11,20H,10H2,1H3/t11-/m0/s1.
What are the key properties of 5-[[[(1S)-1-(4-bromophenyl)ethyl]amino]methyl]-2-fluorobenzonitrile?
5-[[[(1S)-1-(4-bromophenyl)ethyl]amino]methyl]-2-fluorobenzonitrile has a molecular weight of 333.20 g/mol, XLogP of 4.31, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[[(1S)-1-(4-bromophenyl)ethyl]amino]methyl]-2-fluorobenzonitrile is sourced from PubChem (CID 106835037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).