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

C9H7ClF3N — CID 134445527

IUPAC1-[4-chloro-3-(trifluoromethyl)phenyl]aziridine
SMILESFC(F)(F)c1cc(N2CC2)ccc1Cl
InChIInChI=1S/C9H7ClF3N/c10-8-2-1-6(14-3-4-14)5-7(8)9(11,12)13/h1-2,5H,3-4H2
InChIKeyRDQSCGKMQCFIDE-UHFFFAOYSA-N
MW221.61 g/mol
LogP3.18
Rot. Bonds1

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

1-[4-chloro-3-(trifluoromethyl)phenyl]aziridine (PubChem CID 134445527) has the molecular formula C9H7ClF3N and a molecular weight of 221.61 g/mol. Its IUPAC name is 1-[4-chloro-3-(trifluoromethyl)phenyl]aziridine.

Molecular Properties

Compound Name1-[4-chloro-3-(trifluoromethyl)phenyl]aziridine
PubChem CID134445527
Molecular FormulaC9H7ClF3N
Molecular Weight221.61 g/mol
Exact Mass221.02
IUPAC Name1-[4-chloro-3-(trifluoromethyl)phenyl]aziridine
SMILESFC(F)(F)c1cc(N2CC2)ccc1Cl
InChIInChI=1S/C9H7ClF3N/c10-8-2-1-6(14-3-4-14)5-7(8)9(11,12)13/h1-2,5H,3-4H2
InChIKeyRDQSCGKMQCFIDE-UHFFFAOYSA-N
XLogP3.18
TPSA3.01 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.61
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 1-[4-chloro-3-(trifluoromethyl)phenyl]aziridine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[4-chloro-3-(trifluoromethyl)phenyl]aziridine?
The IUPAC name of 1-[4-chloro-3-(trifluoromethyl)phenyl]aziridine (CID 134445527) is 1-[4-chloro-3-(trifluoromethyl)phenyl]aziridine.
What is the SMILES notation for 1-[4-chloro-3-(trifluoromethyl)phenyl]aziridine?
The canonical SMILES for 1-[4-chloro-3-(trifluoromethyl)phenyl]aziridine is FC(F)(F)c1cc(N2CC2)ccc1Cl.
What is the InChIKey of 1-[4-chloro-3-(trifluoromethyl)phenyl]aziridine?
The InChIKey is RDQSCGKMQCFIDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7ClF3N/c10-8-2-1-6(14-3-4-14)5-7(8)9(11,12)13/h1-2,5H,3-4H2.
What are the key properties of 1-[4-chloro-3-(trifluoromethyl)phenyl]aziridine?
1-[4-chloro-3-(trifluoromethyl)phenyl]aziridine has a molecular weight of 221.61 g/mol, XLogP of 3.18, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-chloro-3-(trifluoromethyl)phenyl]aziridine is sourced from PubChem (CID 134445527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).