2-amino-4-chloro-3-methyl-5-(trifluoromethyl)benzonitrile;ethane

C11H12ClF3N2 — CID 166534954

IUPAC2-amino-4-chloro-3-methyl-5-(trifluoromethyl)benzonitrile;ethane
SMILESCC.Cc1c(N)c(C#N)cc(C(F)(F)F)c1Cl
InChIInChI=1S/C9H6ClF3N2.C2H6/c1-4-7(10)6(9(11,12)13)2-5(3-14)8(4)15;1-2/h2H,15H2,1H3;1-2H3
InChIKeyLWSUQUMJWQULCM-UHFFFAOYSA-N
MW264.68 g/mol
LogP4.15
Rot. Bonds

About 2-amino-4-chloro-3-methyl-5-(trifluoromethyl)benzonitrile;ethane

2-amino-4-chloro-3-methyl-5-(trifluoromethyl)benzonitrile;ethane (PubChem CID 166534954) has the molecular formula C11H12ClF3N2 and a molecular weight of 264.68 g/mol. Its IUPAC name is 2-amino-4-chloro-3-methyl-5-(trifluoromethyl)benzonitrile;ethane.

Molecular Properties

Compound Name2-amino-4-chloro-3-methyl-5-(trifluoromethyl)benzonitrile;ethane
PubChem CID166534954
Molecular FormulaC11H12ClF3N2
Molecular Weight264.68 g/mol
Exact Mass264.06
IUPAC Name2-amino-4-chloro-3-methyl-5-(trifluoromethyl)benzonitrile;ethane
SMILESCC.Cc1c(N)c(C#N)cc(C(F)(F)F)c1Cl
InChIInChI=1S/C9H6ClF3N2.C2H6/c1-4-7(10)6(9(11,12)13)2-5(3-14)8(4)15;1-2/h2H,15H2,1H3;1-2H3
InChIKeyLWSUQUMJWQULCM-UHFFFAOYSA-N
XLogP4.15
TPSA49.81 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.68
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-amino-4-chloro-3-methyl-5-(trifluoromethyl)benzonitrile;ethane?
The IUPAC name of 2-amino-4-chloro-3-methyl-5-(trifluoromethyl)benzonitrile;ethane (CID 166534954) is 2-amino-4-chloro-3-methyl-5-(trifluoromethyl)benzonitrile;ethane.
What is the SMILES notation for 2-amino-4-chloro-3-methyl-5-(trifluoromethyl)benzonitrile;ethane?
The canonical SMILES for 2-amino-4-chloro-3-methyl-5-(trifluoromethyl)benzonitrile;ethane is CC.Cc1c(N)c(C#N)cc(C(F)(F)F)c1Cl.
What is the InChIKey of 2-amino-4-chloro-3-methyl-5-(trifluoromethyl)benzonitrile;ethane?
The InChIKey is LWSUQUMJWQULCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6ClF3N2.C2H6/c1-4-7(10)6(9(11,12)13)2-5(3-14)8(4)15;1-2/h2H,15H2,1H3;1-2H3.
What are the key properties of 2-amino-4-chloro-3-methyl-5-(trifluoromethyl)benzonitrile;ethane?
2-amino-4-chloro-3-methyl-5-(trifluoromethyl)benzonitrile;ethane has a molecular weight of 264.68 g/mol, XLogP of 4.15, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-chloro-3-methyl-5-(trifluoromethyl)benzonitrile;ethane is sourced from PubChem (CID 166534954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).