5-fluoro-2-[[(1R)-1-phenylethyl]amino]benzonitrile

C15H13FN2 — CID 133320611

IUPAC5-fluoro-2-[[(1R)-1-phenylethyl]amino]benzonitrile
SMILESC[C@@H](Nc1ccc(F)cc1C#N)c1ccccc1
InChIInChI=1S/C15H13FN2/c1-11(12-5-3-2-4-6-12)18-15-8-7-14(16)9-13(15)10-17/h2-9,11,18H,1H3/t11-/m1/s1
InChIKeyPDWOHLLIPWKYAZ-LLVKDONJSA-N
MW240.28 g/mol
LogP3.87
Rot. Bonds3

About 5-fluoro-2-[[(1R)-1-phenylethyl]amino]benzonitrile

5-fluoro-2-[[(1R)-1-phenylethyl]amino]benzonitrile (PubChem CID 133320611) has the molecular formula C15H13FN2 and a molecular weight of 240.28 g/mol. Its IUPAC name is 5-fluoro-2-[[(1R)-1-phenylethyl]amino]benzonitrile.

Molecular Properties

Compound Name5-fluoro-2-[[(1R)-1-phenylethyl]amino]benzonitrile
PubChem CID133320611
Molecular FormulaC15H13FN2
Molecular Weight240.28 g/mol
Exact Mass240.11
IUPAC Name5-fluoro-2-[[(1R)-1-phenylethyl]amino]benzonitrile
SMILESC[C@@H](Nc1ccc(F)cc1C#N)c1ccccc1
InChIInChI=1S/C15H13FN2/c1-11(12-5-3-2-4-6-12)18-15-8-7-14(16)9-13(15)10-17/h2-9,11,18H,1H3/t11-/m1/s1
InChIKeyPDWOHLLIPWKYAZ-LLVKDONJSA-N
XLogP3.87
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.28
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

5-nitro-2-[[(1R)-1-phenylethyl]amino]benzonitrile
CID 7922994
5-fluoro-2-[1-(3,4,5-trimethoxyphenyl)ethylamino]benzonitrile
CID 133316871
2,5-difluoro-N-(1-phenylethyl)aniline
CID 43178058
5-fluoro-2-[[(1S)-1-[3-(1,2,4-triazol-1-yl)phenyl]ethyl]amino]benzonitrile
CID 97088925
5-fluoro-2-[1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethylamino]benzonitrile
CID 133334591
4-fluoro-2-[(1-phenylethylamino)methyl]benzonitrile
CID 103912525
2-[1-(4,5-dimethoxy-2-methylphenyl)ethylamino]-5-fluorobenzonitrile
CID 133328227
methyl 5-fluoro-2-(1-phenylethylamino)benzoate
CID 43735544
4-[1-(5-fluoro-2-methylanilino)ethyl]benzonitrile
CID 43195440
5-chloro-2-[1-(4-methylphenyl)ethylamino]benzonitrile
CID 55209456
2-[1-(4-bromophenyl)ethylamino]-5-methylbenzonitrile
CID 107927205
5-fluoro-2-[1-(oxan-4-yl)ethylamino]benzonitrile
CID 103768392

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-2-[[(1R)-1-phenylethyl]amino]benzonitrile?
The IUPAC name of 5-fluoro-2-[[(1R)-1-phenylethyl]amino]benzonitrile (CID 133320611) is 5-fluoro-2-[[(1R)-1-phenylethyl]amino]benzonitrile.
What is the SMILES notation for 5-fluoro-2-[[(1R)-1-phenylethyl]amino]benzonitrile?
The canonical SMILES for 5-fluoro-2-[[(1R)-1-phenylethyl]amino]benzonitrile is C[C@@H](Nc1ccc(F)cc1C#N)c1ccccc1.
What is the InChIKey of 5-fluoro-2-[[(1R)-1-phenylethyl]amino]benzonitrile?
The InChIKey is PDWOHLLIPWKYAZ-LLVKDONJSA-N. The full InChI is InChI=1S/C15H13FN2/c1-11(12-5-3-2-4-6-12)18-15-8-7-14(16)9-13(15)10-17/h2-9,11,18H,1H3/t11-/m1/s1.
What are the key properties of 5-fluoro-2-[[(1R)-1-phenylethyl]amino]benzonitrile?
5-fluoro-2-[[(1R)-1-phenylethyl]amino]benzonitrile has a molecular weight of 240.28 g/mol, XLogP of 3.87, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-2-[[(1R)-1-phenylethyl]amino]benzonitrile is sourced from PubChem (CID 133320611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).