3-[[[(1R)-1-(3-bromophenyl)ethyl]amino]methyl]-4-fluorobenzonitrile

C16H14BrFN2 — CID 81382101

IUPAC3-[[[(1R)-1-(3-bromophenyl)ethyl]amino]methyl]-4-fluorobenzonitrile
SMILESC[C@@H](NCc1cc(C#N)ccc1F)c1cccc(Br)c1
InChIInChI=1S/C16H14BrFN2/c1-11(13-3-2-4-15(17)8-13)20-10-14-7-12(9-19)5-6-16(14)18/h2-8,11,20H,10H2,1H3/t11-/m1/s1
InChIKeyPUWWIHVRGAQYOM-LLVKDONJSA-N
MW333.20 g/mol
LogP4.31
Rot. Bonds4

About 3-[[[(1R)-1-(3-bromophenyl)ethyl]amino]methyl]-4-fluorobenzonitrile

3-[[[(1R)-1-(3-bromophenyl)ethyl]amino]methyl]-4-fluorobenzonitrile (PubChem CID 81382101) has the molecular formula C16H14BrFN2 and a molecular weight of 333.20 g/mol. Its IUPAC name is 3-[[[(1R)-1-(3-bromophenyl)ethyl]amino]methyl]-4-fluorobenzonitrile.

Molecular Properties

Compound Name3-[[[(1R)-1-(3-bromophenyl)ethyl]amino]methyl]-4-fluorobenzonitrile
PubChem CID81382101
Molecular FormulaC16H14BrFN2
Molecular Weight333.20 g/mol
Exact Mass332.03
IUPAC Name3-[[[(1R)-1-(3-bromophenyl)ethyl]amino]methyl]-4-fluorobenzonitrile
SMILESC[C@@H](NCc1cc(C#N)ccc1F)c1cccc(Br)c1
InChIInChI=1S/C16H14BrFN2/c1-11(13-3-2-4-15(17)8-13)20-10-14-7-12(9-19)5-6-16(14)18/h2-8,11,20H,10H2,1H3/t11-/m1/s1
InChIKeyPUWWIHVRGAQYOM-LLVKDONJSA-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

4-fluoro-3-[[[(1S)-1-(3-methylphenyl)ethyl]amino]methyl]benzonitrile
CID 81360543
4-fluoro-3-[[[(1S)-1-phenylethyl]amino]methyl]benzonitrile
CID 28564819
(1S)-1-(3-bromophenyl)-N-[(2,5-difluorophenyl)methyl]ethanamine
CID 81381728
4-fluoro-3-[[[(1S)-1-(4-fluorophenyl)ethyl]amino]methyl]benzonitrile
CID 81348169
1-(3-bromophenyl)-N-[(2,4,5-trifluorophenyl)methyl]ethanamine
CID 103792453
2-[[1-(3-bromophenyl)ethylamino]methyl]benzonitrile
CID 54896298
4-fluoro-3-[[[(1S)-1-(4-methoxyphenyl)ethyl]amino]methyl]benzonitrile
CID 81368640
3-fluoro-4-[(1-phenylethylamino)methyl]benzonitrile
CID 43179320
3-chloro-4-[[1-(3-fluorophenyl)ethylamino]methyl]benzonitrile
CID 102664293
3-[1-[[(1R)-1-(3-bromophenyl)ethyl]amino]ethyl]benzonitrile
CID 81382624
(1R)-N-[(2-bromo-4-fluorophenyl)methyl]-1-(3-bromophenyl)ethanamine
CID 81381880
3-[(3,3-dimethylbutan-2-ylamino)methyl]-4-fluorobenzonitrile
CID 115627511

Frequently Asked Questions

What is the IUPAC name of 3-[[[(1R)-1-(3-bromophenyl)ethyl]amino]methyl]-4-fluorobenzonitrile?
The IUPAC name of 3-[[[(1R)-1-(3-bromophenyl)ethyl]amino]methyl]-4-fluorobenzonitrile (CID 81382101) is 3-[[[(1R)-1-(3-bromophenyl)ethyl]amino]methyl]-4-fluorobenzonitrile.
What is the SMILES notation for 3-[[[(1R)-1-(3-bromophenyl)ethyl]amino]methyl]-4-fluorobenzonitrile?
The canonical SMILES for 3-[[[(1R)-1-(3-bromophenyl)ethyl]amino]methyl]-4-fluorobenzonitrile is C[C@@H](NCc1cc(C#N)ccc1F)c1cccc(Br)c1.
What is the InChIKey of 3-[[[(1R)-1-(3-bromophenyl)ethyl]amino]methyl]-4-fluorobenzonitrile?
The InChIKey is PUWWIHVRGAQYOM-LLVKDONJSA-N. The full InChI is InChI=1S/C16H14BrFN2/c1-11(13-3-2-4-15(17)8-13)20-10-14-7-12(9-19)5-6-16(14)18/h2-8,11,20H,10H2,1H3/t11-/m1/s1.
What are the key properties of 3-[[[(1R)-1-(3-bromophenyl)ethyl]amino]methyl]-4-fluorobenzonitrile?
3-[[[(1R)-1-(3-bromophenyl)ethyl]amino]methyl]-4-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 3-[[[(1R)-1-(3-bromophenyl)ethyl]amino]methyl]-4-fluorobenzonitrile is sourced from PubChem (CID 81382101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).