3-[(5,5,5-trifluoropentylamino)methyl]benzonitrile

C13H15F3N2 — CID 115491484

IUPAC3-[(5,5,5-trifluoropentylamino)methyl]benzonitrile
SMILESN#Cc1cccc(CNCCCCC(F)(F)F)c1
InChIInChI=1S/C13H15F3N2/c14-13(15,16)6-1-2-7-18-10-12-5-3-4-11(8-12)9-17/h3-5,8,18H,1-2,6-7,10H2
InChIKeyVXQKPPPPMBTSMO-UHFFFAOYSA-N
MW256.27 g/mol
LogP3.38
Rot. Bonds6

About 3-[(5,5,5-trifluoropentylamino)methyl]benzonitrile

3-[(5,5,5-trifluoropentylamino)methyl]benzonitrile (PubChem CID 115491484) has the molecular formula C13H15F3N2 and a molecular weight of 256.27 g/mol. Its IUPAC name is 3-[(5,5,5-trifluoropentylamino)methyl]benzonitrile.

Molecular Properties

Compound Name3-[(5,5,5-trifluoropentylamino)methyl]benzonitrile
PubChem CID115491484
Molecular FormulaC13H15F3N2
Molecular Weight256.27 g/mol
Exact Mass256.12
IUPAC Name3-[(5,5,5-trifluoropentylamino)methyl]benzonitrile
SMILESN#Cc1cccc(CNCCCCC(F)(F)F)c1
InChIInChI=1S/C13H15F3N2/c14-13(15,16)6-1-2-7-18-10-12-5-3-4-11(8-12)9-17/h3-5,8,18H,1-2,6-7,10H2
InChIKeyVXQKPPPPMBTSMO-UHFFFAOYSA-N
XLogP3.38
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.27
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-[(4,4,4-trifluorobutylamino)methyl]benzonitrile
CID 79039914
3-[(4,4-dimethylpentylamino)methyl]benzonitrile
CID 113240115
3-[(2-aminoethylamino)methyl]benzonitrile
CID 60887559
4-[(4,4,4-trifluorobutylamino)methyl]benzonitrile
CID 79039248
3-[(3-methoxypropylamino)methyl]benzonitrile
CID 28673378
3-[(3-butoxypropylamino)methyl]benzonitrile
CID 83303573
3-[[3-(2-hydroxyethoxy)propylamino]methyl]benzonitrile
CID 103992538
4-fluoro-3-[(4,4,4-trifluorobutylamino)methyl]benzonitrile
CID 115518185
3-[(3-piperidin-1-ylpropylamino)methyl]benzonitrile
CID 28657390
3-[[3-(4-methylphenoxy)propylamino]methyl]benzonitrile
CID 119107049
3-[(2,2-dimethylpropylamino)methyl]benzonitrile
CID 61166413
3-[[2-(dimethylamino)ethylamino]methyl]benzonitrile;dihydrochloride
CID 47002374

Frequently Asked Questions

What is the IUPAC name of 3-[(5,5,5-trifluoropentylamino)methyl]benzonitrile?
The IUPAC name of 3-[(5,5,5-trifluoropentylamino)methyl]benzonitrile (CID 115491484) is 3-[(5,5,5-trifluoropentylamino)methyl]benzonitrile.
What is the SMILES notation for 3-[(5,5,5-trifluoropentylamino)methyl]benzonitrile?
The canonical SMILES for 3-[(5,5,5-trifluoropentylamino)methyl]benzonitrile is N#Cc1cccc(CNCCCCC(F)(F)F)c1.
What is the InChIKey of 3-[(5,5,5-trifluoropentylamino)methyl]benzonitrile?
The InChIKey is VXQKPPPPMBTSMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F3N2/c14-13(15,16)6-1-2-7-18-10-12-5-3-4-11(8-12)9-17/h3-5,8,18H,1-2,6-7,10H2.
What are the key properties of 3-[(5,5,5-trifluoropentylamino)methyl]benzonitrile?
3-[(5,5,5-trifluoropentylamino)methyl]benzonitrile has a molecular weight of 256.27 g/mol, XLogP of 3.38, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5,5,5-trifluoropentylamino)methyl]benzonitrile is sourced from PubChem (CID 115491484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).