4-[4-(trifluoromethyl)anilino]butanenitrile

C11H11F3N2 — CID 28575681

IUPAC4-[4-(trifluoromethyl)anilino]butanenitrile
SMILESN#CCCCNc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C11H11F3N2/c12-11(13,14)9-3-5-10(6-4-9)16-8-2-1-7-15/h3-6,16H,1-2,8H2
InChIKeyVICRQSHVPXJMQK-UHFFFAOYSA-N
MW228.22 g/mol
LogP3.42
Rot. Bonds4

About 4-[4-(trifluoromethyl)anilino]butanenitrile

4-[4-(trifluoromethyl)anilino]butanenitrile (PubChem CID 28575681) has the molecular formula C11H11F3N2 and a molecular weight of 228.22 g/mol. Its IUPAC name is 4-[4-(trifluoromethyl)anilino]butanenitrile.

Molecular Properties

Compound Name4-[4-(trifluoromethyl)anilino]butanenitrile
PubChem CID28575681
Molecular FormulaC11H11F3N2
Molecular Weight228.22 g/mol
Exact Mass228.09
IUPAC Name4-[4-(trifluoromethyl)anilino]butanenitrile
SMILESN#CCCCNc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C11H11F3N2/c12-11(13,14)9-3-5-10(6-4-9)16-8-2-1-7-15/h3-6,16H,1-2,8H2
InChIKeyVICRQSHVPXJMQK-UHFFFAOYSA-N
XLogP3.42
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.22
LogP ≤ 53.42
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

4-(3-cyanopropylamino)benzonitrile
CID 28582716
4,4-dimethyl-5-[4-(trifluoromethyl)anilino]pentanenitrile
CID 115749443
2-(3-cyanopropylamino)-5-(trifluoromethyl)benzonitrile
CID 112556126
4-[3-chloro-5-(trifluoromethyl)anilino]butanenitrile
CID 116699505
1-(4-cyanobutyl)-3-[4-(trifluoromethyl)phenyl]urea
CID 63297615
N-(4-chlorobutyl)-4-(trifluoromethyl)aniline
CID 46941334
2,2-dimethyl-4-[4-(trifluoromethyl)anilino]butanenitrile
CID 65247134
N-decyl-4-(trifluoromethyl)aniline
CID 63488784
4-(4-propylanilino)butanenitrile
CID 43216271
N-(4-chloropentyl)-4-(trifluoromethyl)aniline
CID 106124677
N',N'-dimethyl-N-[4-(trifluoromethyl)phenyl]propane-1,3-diamine
CID 62648258
5-[4-(trifluoromethylsulfonyl)anilino]pentanenitrile
CID 133299884

Frequently Asked Questions

What is the IUPAC name of 4-[4-(trifluoromethyl)anilino]butanenitrile?
The IUPAC name of 4-[4-(trifluoromethyl)anilino]butanenitrile (CID 28575681) is 4-[4-(trifluoromethyl)anilino]butanenitrile.
What is the SMILES notation for 4-[4-(trifluoromethyl)anilino]butanenitrile?
The canonical SMILES for 4-[4-(trifluoromethyl)anilino]butanenitrile is N#CCCCNc1ccc(C(F)(F)F)cc1.
What is the InChIKey of 4-[4-(trifluoromethyl)anilino]butanenitrile?
The InChIKey is VICRQSHVPXJMQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11F3N2/c12-11(13,14)9-3-5-10(6-4-9)16-8-2-1-7-15/h3-6,16H,1-2,8H2.
What are the key properties of 4-[4-(trifluoromethyl)anilino]butanenitrile?
4-[4-(trifluoromethyl)anilino]butanenitrile has a molecular weight of 228.22 g/mol, XLogP of 3.42, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(trifluoromethyl)anilino]butanenitrile is sourced from PubChem (CID 28575681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).