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

C13H15F3N2 — CID 114480624

IUPAC3-methyl-4-[(4,4,4-trifluorobutylamino)methyl]benzonitrile
SMILESCc1cc(C#N)ccc1CNCCCC(F)(F)F
InChIInChI=1S/C13H15F3N2/c1-10-7-11(8-17)3-4-12(10)9-18-6-2-5-13(14,15)16/h3-4,7,18H,2,5-6,9H2,1H3
InChIKeyQTTBLSKUDNUIAE-UHFFFAOYSA-N
MW256.27 g/mol
LogP3.30
Rot. Bonds5

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

3-methyl-4-[(4,4,4-trifluorobutylamino)methyl]benzonitrile (PubChem CID 114480624) has the molecular formula C13H15F3N2 and a molecular weight of 256.27 g/mol. Its IUPAC name is 3-methyl-4-[(4,4,4-trifluorobutylamino)methyl]benzonitrile.

Molecular Properties

Compound Name3-methyl-4-[(4,4,4-trifluorobutylamino)methyl]benzonitrile
PubChem CID114480624
Molecular FormulaC13H15F3N2
Molecular Weight256.27 g/mol
Exact Mass256.12
IUPAC Name3-methyl-4-[(4,4,4-trifluorobutylamino)methyl]benzonitrile
SMILESCc1cc(C#N)ccc1CNCCCC(F)(F)F
InChIInChI=1S/C13H15F3N2/c1-10-7-11(8-17)3-4-12(10)9-18-6-2-5-13(14,15)16/h3-4,7,18H,2,5-6,9H2,1H3
InChIKeyQTTBLSKUDNUIAE-UHFFFAOYSA-N
XLogP3.30
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.27
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3-methyl-4-[(4,4,4-trifluorobutylamino)methyl]benzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-(butylaminomethyl)-3-methylbenzonitrile
CID 114479615
4-fluoro-3-[(4,4,4-trifluorobutylamino)methyl]benzonitrile
CID 115518185
4-[(2-aminoethylamino)methyl]-3-methylbenzonitrile
CID 114480201
4-[(4,4,4-trifluorobutylamino)methyl]benzonitrile
CID 79039248
3-[(4,4,4-trifluorobutylamino)methyl]benzonitrile
CID 79039914
3-methyl-4-[(pent-3-ynylamino)methyl]benzonitrile
CID 114480868
3-methyl-4-[[2-(2-methylphenyl)ethylamino]methyl]benzonitrile
CID 114480531
4-[[2-[ethyl(methyl)amino]ethylamino]methyl]-3-methylbenzonitrile
CID 114480256
4,4,4-trifluoro-N-[(5-fluoro-2-methylphenyl)methyl]butan-1-amine
CID 113356259
4-[[(4-fluorophenyl)methylamino]methyl]-3-methylbenzonitrile
CID 114479694
3-methyl-4-[(2-pyridin-4-ylethylamino)methyl]benzonitrile
CID 114479914
3-[(5,5,5-trifluoropentylamino)methyl]benzonitrile
CID 115491484

Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-[(4,4,4-trifluorobutylamino)methyl]benzonitrile?
The IUPAC name of 3-methyl-4-[(4,4,4-trifluorobutylamino)methyl]benzonitrile (CID 114480624) is 3-methyl-4-[(4,4,4-trifluorobutylamino)methyl]benzonitrile.
What is the SMILES notation for 3-methyl-4-[(4,4,4-trifluorobutylamino)methyl]benzonitrile?
The canonical SMILES for 3-methyl-4-[(4,4,4-trifluorobutylamino)methyl]benzonitrile is Cc1cc(C#N)ccc1CNCCCC(F)(F)F.
What is the InChIKey of 3-methyl-4-[(4,4,4-trifluorobutylamino)methyl]benzonitrile?
The InChIKey is QTTBLSKUDNUIAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F3N2/c1-10-7-11(8-17)3-4-12(10)9-18-6-2-5-13(14,15)16/h3-4,7,18H,2,5-6,9H2,1H3.
What are the key properties of 3-methyl-4-[(4,4,4-trifluorobutylamino)methyl]benzonitrile?
3-methyl-4-[(4,4,4-trifluorobutylamino)methyl]benzonitrile has a molecular weight of 256.27 g/mol, XLogP of 3.30, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-[(4,4,4-trifluorobutylamino)methyl]benzonitrile is sourced from PubChem (CID 114480624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).