4-[(4,4,4-trifluorobutylamino)methyl]benzonitrile

C12H13F3N2 — CID 79039248

IUPAC4-[(4,4,4-trifluorobutylamino)methyl]benzonitrile
SMILESN#Cc1ccc(CNCCCC(F)(F)F)cc1
InChIInChI=1S/C12H13F3N2/c13-12(14,15)6-1-7-17-9-11-4-2-10(8-16)3-5-11/h2-5,17H,1,6-7,9H2
InChIKeyYBPFCJRJVAWNOE-UHFFFAOYSA-N
MW242.24 g/mol
LogP2.99
Rot. Bonds5

About 4-[(4,4,4-trifluorobutylamino)methyl]benzonitrile

4-[(4,4,4-trifluorobutylamino)methyl]benzonitrile (PubChem CID 79039248) has the molecular formula C12H13F3N2 and a molecular weight of 242.24 g/mol. Its IUPAC name is 4-[(4,4,4-trifluorobutylamino)methyl]benzonitrile.

Molecular Properties

Compound Name4-[(4,4,4-trifluorobutylamino)methyl]benzonitrile
PubChem CID79039248
Molecular FormulaC12H13F3N2
Molecular Weight242.24 g/mol
Exact Mass242.10
IUPAC Name4-[(4,4,4-trifluorobutylamino)methyl]benzonitrile
SMILESN#Cc1ccc(CNCCCC(F)(F)F)cc1
InChIInChI=1S/C12H13F3N2/c13-12(14,15)6-1-7-17-9-11-4-2-10(8-16)3-5-11/h2-5,17H,1,6-7,9H2
InChIKeyYBPFCJRJVAWNOE-UHFFFAOYSA-N
XLogP2.99
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.24
LogP ≤ 52.99
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
N-[(4-ethylphenyl)methyl]-4,4,4-trifluorobutan-1-amine
CID 79038802
4-fluoro-3-[(4,4,4-trifluorobutylamino)methyl]benzonitrile
CID 115518185
3-[(5,5,5-trifluoropentylamino)methyl]benzonitrile
CID 115491484
3-methyl-4-[(4,4,4-trifluorobutylamino)methyl]benzonitrile
CID 114480624
4-[(5-hydroxypentylamino)methyl]benzonitrile
CID 62228646
4-[[(4-cyanophenyl)methylamino]methyl]benzonitrile;hydrochloride
CID 44629811
N,N-dimethyl-4-[(4,4,4-trifluorobutylamino)methyl]aniline
CID 79039488
4-[(3-methylsulfonylpropylamino)methyl]benzonitrile
CID 54906284
4-[[(4-hydroxyphenyl)methylamino]methyl]benzonitrile
CID 60776871
4-[(3-morpholin-4-ylpropylamino)methyl]benzonitrile
CID 28672523
4-[[(5-hydroxy-4-methylpentyl)amino]methyl]benzonitrile
CID 103859641

Frequently Asked Questions

What is the IUPAC name of 4-[(4,4,4-trifluorobutylamino)methyl]benzonitrile?
The IUPAC name of 4-[(4,4,4-trifluorobutylamino)methyl]benzonitrile (CID 79039248) is 4-[(4,4,4-trifluorobutylamino)methyl]benzonitrile.
What is the SMILES notation for 4-[(4,4,4-trifluorobutylamino)methyl]benzonitrile?
The canonical SMILES for 4-[(4,4,4-trifluorobutylamino)methyl]benzonitrile is N#Cc1ccc(CNCCCC(F)(F)F)cc1.
What is the InChIKey of 4-[(4,4,4-trifluorobutylamino)methyl]benzonitrile?
The InChIKey is YBPFCJRJVAWNOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F3N2/c13-12(14,15)6-1-7-17-9-11-4-2-10(8-16)3-5-11/h2-5,17H,1,6-7,9H2.
What are the key properties of 4-[(4,4,4-trifluorobutylamino)methyl]benzonitrile?
4-[(4,4,4-trifluorobutylamino)methyl]benzonitrile has a molecular weight of 242.24 g/mol, XLogP of 2.99, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4,4,4-trifluorobutylamino)methyl]benzonitrile is sourced from PubChem (CID 79039248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).