1-[4-chloro-3-(trifluoromethyl)phenyl]aziridine-2-carbonitrile

C10H6ClF3N2 — CID 117009858

IUPAC1-[4-chloro-3-(trifluoromethyl)phenyl]aziridine-2-carbonitrile
SMILESN#CC1CN1c1ccc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C10H6ClF3N2/c11-9-2-1-6(16-5-7(16)4-15)3-8(9)10(12,13)14/h1-3,7H,5H2
InChIKeyUSMBJLSLQSWFTM-UHFFFAOYSA-N
MW246.62 g/mol
LogP3.07
Rot. Bonds1

About 1-[4-chloro-3-(trifluoromethyl)phenyl]aziridine-2-carbonitrile

1-[4-chloro-3-(trifluoromethyl)phenyl]aziridine-2-carbonitrile (PubChem CID 117009858) has the molecular formula C10H6ClF3N2 and a molecular weight of 246.62 g/mol. Its IUPAC name is 1-[4-chloro-3-(trifluoromethyl)phenyl]aziridine-2-carbonitrile.

Molecular Properties

Compound Name1-[4-chloro-3-(trifluoromethyl)phenyl]aziridine-2-carbonitrile
PubChem CID117009858
Molecular FormulaC10H6ClF3N2
Molecular Weight246.62 g/mol
Exact Mass246.02
IUPAC Name1-[4-chloro-3-(trifluoromethyl)phenyl]aziridine-2-carbonitrile
SMILESN#CC1CN1c1ccc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C10H6ClF3N2/c11-9-2-1-6(16-5-7(16)4-15)3-8(9)10(12,13)14/h1-3,7H,5H2
InChIKeyUSMBJLSLQSWFTM-UHFFFAOYSA-N
XLogP3.07
TPSA26.80 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.62
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[4-chloro-3-(trifluoromethyl)phenyl]aziridine-2-carbonitrile?
The IUPAC name of 1-[4-chloro-3-(trifluoromethyl)phenyl]aziridine-2-carbonitrile (CID 117009858) is 1-[4-chloro-3-(trifluoromethyl)phenyl]aziridine-2-carbonitrile.
What is the SMILES notation for 1-[4-chloro-3-(trifluoromethyl)phenyl]aziridine-2-carbonitrile?
The canonical SMILES for 1-[4-chloro-3-(trifluoromethyl)phenyl]aziridine-2-carbonitrile is N#CC1CN1c1ccc(Cl)c(C(F)(F)F)c1.
What is the InChIKey of 1-[4-chloro-3-(trifluoromethyl)phenyl]aziridine-2-carbonitrile?
The InChIKey is USMBJLSLQSWFTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6ClF3N2/c11-9-2-1-6(16-5-7(16)4-15)3-8(9)10(12,13)14/h1-3,7H,5H2.
What are the key properties of 1-[4-chloro-3-(trifluoromethyl)phenyl]aziridine-2-carbonitrile?
1-[4-chloro-3-(trifluoromethyl)phenyl]aziridine-2-carbonitrile has a molecular weight of 246.62 g/mol, XLogP of 3.07, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-chloro-3-(trifluoromethyl)phenyl]aziridine-2-carbonitrile is sourced from PubChem (CID 117009858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).