4-[3-chloro-5-(trifluoromethyl)anilino]butanenitrile

C11H10ClF3N2 — CID 116699505

IUPAC4-[3-chloro-5-(trifluoromethyl)anilino]butanenitrile
SMILESN#CCCCNc1cc(Cl)cc(C(F)(F)F)c1
InChIInChI=1S/C11H10ClF3N2/c12-9-5-8(11(13,14)15)6-10(7-9)17-4-2-1-3-16/h5-7,17H,1-2,4H2
InChIKeyHSGRQHZYIJQEFP-UHFFFAOYSA-N
MW262.66 g/mol
LogP4.07
Rot. Bonds4

About 4-[3-chloro-5-(trifluoromethyl)anilino]butanenitrile

4-[3-chloro-5-(trifluoromethyl)anilino]butanenitrile (PubChem CID 116699505) has the molecular formula C11H10ClF3N2 and a molecular weight of 262.66 g/mol. Its IUPAC name is 4-[3-chloro-5-(trifluoromethyl)anilino]butanenitrile.

Molecular Properties

Compound Name4-[3-chloro-5-(trifluoromethyl)anilino]butanenitrile
PubChem CID116699505
Molecular FormulaC11H10ClF3N2
Molecular Weight262.66 g/mol
Exact Mass262.05
IUPAC Name4-[3-chloro-5-(trifluoromethyl)anilino]butanenitrile
SMILESN#CCCCNc1cc(Cl)cc(C(F)(F)F)c1
InChIInChI=1S/C11H10ClF3N2/c12-9-5-8(11(13,14)15)6-10(7-9)17-4-2-1-3-16/h5-7,17H,1-2,4H2
InChIKeyHSGRQHZYIJQEFP-UHFFFAOYSA-N
XLogP4.07
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.66
LogP ≤ 54.07
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

2-[3-chloro-5-(trifluoromethyl)anilino]acetonitrile
CID 116699571
N-but-3-ynyl-3-chloro-5-(trifluoromethyl)aniline
CID 116699368
3-chloro-N-nonyl-5-(trifluoromethyl)aniline
CID 116699553
4-[4-(trifluoromethyl)anilino]butanenitrile
CID 28575681
3-chloro-N-hept-6-enyl-5-(trifluoromethyl)aniline
CID 107007177
4-[3-chloro-5-(trifluoromethyl)anilino]butan-2-ol
CID 116699478
3-[3-chloro-5-(trifluoromethyl)anilino]pentanenitrile
CID 116699483
3-chloro-N-(2,2-dimethylpropyl)-5-(trifluoromethyl)aniline
CID 116699062
N,N'-bis[3,5-bis(trifluoromethyl)phenyl]propane-1,3-diamine
CID 18328560
4-[[3-chloro-5-(trifluoromethyl)anilino]methyl]benzonitrile
CID 116699139
3-chloro-N-(3,3-diethoxypropyl)-5-(trifluoromethyl)aniline
CID 116699508
3-chloro-N-(2,6-dimethylheptan-4-yl)-5-(trifluoromethyl)aniline
CID 116698994

Frequently Asked Questions

What is the IUPAC name of 4-[3-chloro-5-(trifluoromethyl)anilino]butanenitrile?
The IUPAC name of 4-[3-chloro-5-(trifluoromethyl)anilino]butanenitrile (CID 116699505) is 4-[3-chloro-5-(trifluoromethyl)anilino]butanenitrile.
What is the SMILES notation for 4-[3-chloro-5-(trifluoromethyl)anilino]butanenitrile?
The canonical SMILES for 4-[3-chloro-5-(trifluoromethyl)anilino]butanenitrile is N#CCCCNc1cc(Cl)cc(C(F)(F)F)c1.
What is the InChIKey of 4-[3-chloro-5-(trifluoromethyl)anilino]butanenitrile?
The InChIKey is HSGRQHZYIJQEFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10ClF3N2/c12-9-5-8(11(13,14)15)6-10(7-9)17-4-2-1-3-16/h5-7,17H,1-2,4H2.
What are the key properties of 4-[3-chloro-5-(trifluoromethyl)anilino]butanenitrile?
4-[3-chloro-5-(trifluoromethyl)anilino]butanenitrile has a molecular weight of 262.66 g/mol, XLogP of 4.07, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-chloro-5-(trifluoromethyl)anilino]butanenitrile is sourced from PubChem (CID 116699505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).