2-[3-chloro-5-(trifluoromethyl)anilino]acetonitrile

C9H6ClF3N2 — CID 116699571

IUPAC2-[3-chloro-5-(trifluoromethyl)anilino]acetonitrile
SMILESN#CCNc1cc(Cl)cc(C(F)(F)F)c1
InChIInChI=1S/C9H6ClF3N2/c10-7-3-6(9(11,12)13)4-8(5-7)15-2-1-14/h3-5,15H,2H2
InChIKeyGHGNDBMISWTYTI-UHFFFAOYSA-N
MW234.61 g/mol
LogP3.29
Rot. Bonds2

About 2-[3-chloro-5-(trifluoromethyl)anilino]acetonitrile

2-[3-chloro-5-(trifluoromethyl)anilino]acetonitrile (PubChem CID 116699571) has the molecular formula C9H6ClF3N2 and a molecular weight of 234.61 g/mol. Its IUPAC name is 2-[3-chloro-5-(trifluoromethyl)anilino]acetonitrile.

Molecular Properties

Compound Name2-[3-chloro-5-(trifluoromethyl)anilino]acetonitrile
PubChem CID116699571
Molecular FormulaC9H6ClF3N2
Molecular Weight234.61 g/mol
Exact Mass234.02
IUPAC Name2-[3-chloro-5-(trifluoromethyl)anilino]acetonitrile
SMILESN#CCNc1cc(Cl)cc(C(F)(F)F)c1
InChIInChI=1S/C9H6ClF3N2/c10-7-3-6(9(11,12)13)4-8(5-7)15-2-1-14/h3-5,15H,2H2
InChIKeyGHGNDBMISWTYTI-UHFFFAOYSA-N
XLogP3.29
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.61
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-[3-chloro-5-(trifluoromethyl)anilino]butanenitrile
CID 116699505
3-chloro-N-(2,2-dimethylpropyl)-5-(trifluoromethyl)aniline
CID 116699062
3-[3-chloro-5-(trifluoromethyl)anilino]pentanenitrile
CID 116699483
N-but-3-ynyl-3-chloro-5-(trifluoromethyl)aniline
CID 116699368
4-[[3-chloro-5-(trifluoromethyl)anilino]methyl]benzonitrile
CID 116699139
3-chloro-N-nonyl-5-(trifluoromethyl)aniline
CID 116699553
4-[3-chloro-5-(trifluoromethyl)anilino]butan-2-ol
CID 116699478
3-chloro-N-methyl-5-(trifluoromethyl)aniline;ethane
CID 144857976
N-[3-chloro-5-(trifluoromethyl)phenyl]-2-cyano-2-methylbutanamide
CID 116699929
3-chloro-N-[2-(3-methoxypropoxy)ethyl]-5-(trifluoromethyl)aniline
CID 103179547
N-[3-chloro-5-(trifluoromethyl)phenyl]ethanesulfonamide
CID 116700910
3-chloro-N-(3,3-diethoxypropyl)-5-(trifluoromethyl)aniline
CID 116699508

Frequently Asked Questions

What is the IUPAC name of 2-[3-chloro-5-(trifluoromethyl)anilino]acetonitrile?
The IUPAC name of 2-[3-chloro-5-(trifluoromethyl)anilino]acetonitrile (CID 116699571) is 2-[3-chloro-5-(trifluoromethyl)anilino]acetonitrile.
What is the SMILES notation for 2-[3-chloro-5-(trifluoromethyl)anilino]acetonitrile?
The canonical SMILES for 2-[3-chloro-5-(trifluoromethyl)anilino]acetonitrile is N#CCNc1cc(Cl)cc(C(F)(F)F)c1.
What is the InChIKey of 2-[3-chloro-5-(trifluoromethyl)anilino]acetonitrile?
The InChIKey is GHGNDBMISWTYTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6ClF3N2/c10-7-3-6(9(11,12)13)4-8(5-7)15-2-1-14/h3-5,15H,2H2.
What are the key properties of 2-[3-chloro-5-(trifluoromethyl)anilino]acetonitrile?
2-[3-chloro-5-(trifluoromethyl)anilino]acetonitrile has a molecular weight of 234.61 g/mol, XLogP of 3.29, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-chloro-5-(trifluoromethyl)anilino]acetonitrile is sourced from PubChem (CID 116699571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).