3-[(4,4,4-trifluorobutylamino)methyl]benzonitrile

C12H13F3N2 — CID 79039914

IUPAC3-[(4,4,4-trifluorobutylamino)methyl]benzonitrile
SMILESN#Cc1cccc(CNCCCC(F)(F)F)c1
InChIInChI=1S/C12H13F3N2/c13-12(14,15)5-2-6-17-9-11-4-1-3-10(7-11)8-16/h1,3-4,7,17H,2,5-6,9H2
InChIKeyFQTFENHXSARAIT-UHFFFAOYSA-N
MW242.24 g/mol
LogP2.99
Rot. Bonds5

About 3-[(4,4,4-trifluorobutylamino)methyl]benzonitrile

3-[(4,4,4-trifluorobutylamino)methyl]benzonitrile (PubChem CID 79039914) has the molecular formula C12H13F3N2 and a molecular weight of 242.24 g/mol. Its IUPAC name is 3-[(4,4,4-trifluorobutylamino)methyl]benzonitrile.

Molecular Properties

Compound Name3-[(4,4,4-trifluorobutylamino)methyl]benzonitrile
PubChem CID79039914
Molecular FormulaC12H13F3N2
Molecular Weight242.24 g/mol
Exact Mass242.10
IUPAC Name3-[(4,4,4-trifluorobutylamino)methyl]benzonitrile
SMILESN#Cc1cccc(CNCCCC(F)(F)F)c1
InChIInChI=1S/C12H13F3N2/c13-12(14,15)5-2-6-17-9-11-4-1-3-10(7-11)8-16/h1,3-4,7,17H,2,5-6,9H2
InChIKeyFQTFENHXSARAIT-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-[(5,5,5-trifluoropentylamino)methyl]benzonitrile
CID 115491484
3-[(4,4-dimethylpentylamino)methyl]benzonitrile
CID 113240115
4-[(4,4,4-trifluorobutylamino)methyl]benzonitrile
CID 79039248
3-[(2-aminoethylamino)methyl]benzonitrile
CID 60887559
3-[(3-methoxypropylamino)methyl]benzonitrile
CID 28673378
4-fluoro-3-[(4,4,4-trifluorobutylamino)methyl]benzonitrile
CID 115518185
3-methyl-4-[(4,4,4-trifluorobutylamino)methyl]benzonitrile
CID 114480624
3-[[3-(2-hydroxyethoxy)propylamino]methyl]benzonitrile
CID 103992538
3-[(3-butoxypropylamino)methyl]benzonitrile
CID 83303573
3-[[3-(4-methylphenoxy)propylamino]methyl]benzonitrile
CID 119107049
3-[(3-piperidin-1-ylpropylamino)methyl]benzonitrile
CID 28657390
3-[(2,2-dimethylpropylamino)methyl]benzonitrile
CID 61166413

Frequently Asked Questions

What is the IUPAC name of 3-[(4,4,4-trifluorobutylamino)methyl]benzonitrile?
The IUPAC name of 3-[(4,4,4-trifluorobutylamino)methyl]benzonitrile (CID 79039914) is 3-[(4,4,4-trifluorobutylamino)methyl]benzonitrile.
What is the SMILES notation for 3-[(4,4,4-trifluorobutylamino)methyl]benzonitrile?
The canonical SMILES for 3-[(4,4,4-trifluorobutylamino)methyl]benzonitrile is N#Cc1cccc(CNCCCC(F)(F)F)c1.
What is the InChIKey of 3-[(4,4,4-trifluorobutylamino)methyl]benzonitrile?
The InChIKey is FQTFENHXSARAIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F3N2/c13-12(14,15)5-2-6-17-9-11-4-1-3-10(7-11)8-16/h1,3-4,7,17H,2,5-6,9H2.
What are the key properties of 3-[(4,4,4-trifluorobutylamino)methyl]benzonitrile?
3-[(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 3-[(4,4,4-trifluorobutylamino)methyl]benzonitrile is sourced from PubChem (CID 79039914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).