3-[(1R)-3,3,3-trifluoro-1-piperazin-1-ylpropyl]benzonitrile

C14H16F3N3 — CID 171303452

IUPAC3-[(1R)-3,3,3-trifluoro-1-piperazin-1-ylpropyl]benzonitrile
SMILESN#Cc1cccc([C@@H](CC(F)(F)F)N2CCNCC2)c1
InChIInChI=1S/C14H16F3N3/c15-14(16,17)9-13(20-6-4-19-5-7-20)12-3-1-2-11(8-12)10-18/h1-3,8,13,19H,4-7,9H2/t13-/m1/s1
InChIKeyKHPAFNOCHZQIAJ-CYBMUJFWSA-N
MW283.30 g/mol
LogP2.46
Rot. Bonds3

About 3-[(1R)-3,3,3-trifluoro-1-piperazin-1-ylpropyl]benzonitrile

3-[(1R)-3,3,3-trifluoro-1-piperazin-1-ylpropyl]benzonitrile (PubChem CID 171303452) has the molecular formula C14H16F3N3 and a molecular weight of 283.30 g/mol. Its IUPAC name is 3-[(1R)-3,3,3-trifluoro-1-piperazin-1-ylpropyl]benzonitrile.

Molecular Properties

Compound Name3-[(1R)-3,3,3-trifluoro-1-piperazin-1-ylpropyl]benzonitrile
PubChem CID171303452
Molecular FormulaC14H16F3N3
Molecular Weight283.30 g/mol
Exact Mass283.13
IUPAC Name3-[(1R)-3,3,3-trifluoro-1-piperazin-1-ylpropyl]benzonitrile
SMILESN#Cc1cccc([C@@H](CC(F)(F)F)N2CCNCC2)c1
InChIInChI=1S/C14H16F3N3/c15-14(16,17)9-13(20-6-4-19-5-7-20)12-3-1-2-11(8-12)10-18/h1-3,8,13,19H,4-7,9H2/t13-/m1/s1
InChIKeyKHPAFNOCHZQIAJ-CYBMUJFWSA-N
XLogP2.46
TPSA39.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.30
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(1S)-3,3,3-trifluoro-1-(3-methylphenyl)propyl]piperazine
CID 171166539
3-[(1R)-1-piperazin-1-ylbutyl]benzonitrile
CID 171287624
3-[(1R)-3-hydroxy-1-piperazin-1-ylpropyl]benzonitrile;hydrochloride
CID 171189051
1-[(1R)-3,3,3-trifluoro-1-phenylpropyl]piperazine;hydrochloride
CID 171172722
3-[(1S)-1-piperazin-1-ylhexyl]benzonitrile
CID 171308837
1-[(1R)-3,3,3-trifluoro-1-(3-nitrophenyl)propyl]piperazine;dihydrochloride
CID 171303263
1-[(1R)-1-(3,4-difluorophenyl)-3,3,3-trifluoropropyl]piperazine;hydrochloride
CID 171172047
1-[(1R)-3,3,3-trifluoro-1-(4-iodophenyl)propyl]piperazine;dihydrochloride
CID 171303530
1-[(1S)-4,4,4-trifluoro-1-(3-iodophenyl)butyl]piperazine
CID 171166769
1-[(1S)-1-(3,5-dibromophenyl)-3,3,3-trifluoropropyl]piperazine;hydrochloride
CID 171167338
1-[(1S)-1-(4-bromophenyl)-3,3,3-trifluoropropyl]piperazine;hydrochloride
CID 171163089
1-[(1R)-1-(4-tert-butylphenyl)-3,3,3-trifluoropropyl]piperazine
CID 171169001

Frequently Asked Questions

What is the IUPAC name of 3-[(1R)-3,3,3-trifluoro-1-piperazin-1-ylpropyl]benzonitrile?
The IUPAC name of 3-[(1R)-3,3,3-trifluoro-1-piperazin-1-ylpropyl]benzonitrile (CID 171303452) is 3-[(1R)-3,3,3-trifluoro-1-piperazin-1-ylpropyl]benzonitrile.
What is the SMILES notation for 3-[(1R)-3,3,3-trifluoro-1-piperazin-1-ylpropyl]benzonitrile?
The canonical SMILES for 3-[(1R)-3,3,3-trifluoro-1-piperazin-1-ylpropyl]benzonitrile is N#Cc1cccc([C@@H](CC(F)(F)F)N2CCNCC2)c1.
What is the InChIKey of 3-[(1R)-3,3,3-trifluoro-1-piperazin-1-ylpropyl]benzonitrile?
The InChIKey is KHPAFNOCHZQIAJ-CYBMUJFWSA-N. The full InChI is InChI=1S/C14H16F3N3/c15-14(16,17)9-13(20-6-4-19-5-7-20)12-3-1-2-11(8-12)10-18/h1-3,8,13,19H,4-7,9H2/t13-/m1/s1.
What are the key properties of 3-[(1R)-3,3,3-trifluoro-1-piperazin-1-ylpropyl]benzonitrile?
3-[(1R)-3,3,3-trifluoro-1-piperazin-1-ylpropyl]benzonitrile has a molecular weight of 283.30 g/mol, XLogP of 2.46, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1R)-3,3,3-trifluoro-1-piperazin-1-ylpropyl]benzonitrile is sourced from PubChem (CID 171303452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).