4-chloro-2-cyclopropyl-3-fluoro-6-propan-2-ylaniline

C12H15ClFN — CID 137443364

IUPAC4-chloro-2-cyclopropyl-3-fluoro-6-propan-2-ylaniline
SMILESCC(C)c1cc(Cl)c(F)c(C2CC2)c1N
InChIInChI=1S/C12H15ClFN/c1-6(2)8-5-9(13)11(14)10(12(8)15)7-3-4-7/h5-7H,3-4,15H2,1-2H3
InChIKeyYEEMBVLJNUGURX-UHFFFAOYSA-N
MW227.71 g/mol
LogP4.06
Rot. Bonds2

About 4-chloro-2-cyclopropyl-3-fluoro-6-propan-2-ylaniline

4-chloro-2-cyclopropyl-3-fluoro-6-propan-2-ylaniline (PubChem CID 137443364) has the molecular formula C12H15ClFN and a molecular weight of 227.71 g/mol. Its IUPAC name is 4-chloro-2-cyclopropyl-3-fluoro-6-propan-2-ylaniline.

Molecular Properties

Compound Name4-chloro-2-cyclopropyl-3-fluoro-6-propan-2-ylaniline
PubChem CID137443364
Molecular FormulaC12H15ClFN
Molecular Weight227.71 g/mol
Exact Mass227.09
IUPAC Name4-chloro-2-cyclopropyl-3-fluoro-6-propan-2-ylaniline
SMILESCC(C)c1cc(Cl)c(F)c(C2CC2)c1N
InChIInChI=1S/C12H15ClFN/c1-6(2)8-5-9(13)11(14)10(12(8)15)7-3-4-7/h5-7H,3-4,15H2,1-2H3
InChIKeyYEEMBVLJNUGURX-UHFFFAOYSA-N
XLogP4.06
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.71
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 4-chloro-2-cyclopropyl-3-fluoro-6-propan-2-ylaniline 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 4-chloro-2-cyclopropyl-3-fluoro-6-propan-2-ylaniline?
The IUPAC name of 4-chloro-2-cyclopropyl-3-fluoro-6-propan-2-ylaniline (CID 137443364) is 4-chloro-2-cyclopropyl-3-fluoro-6-propan-2-ylaniline.
What is the SMILES notation for 4-chloro-2-cyclopropyl-3-fluoro-6-propan-2-ylaniline?
The canonical SMILES for 4-chloro-2-cyclopropyl-3-fluoro-6-propan-2-ylaniline is CC(C)c1cc(Cl)c(F)c(C2CC2)c1N.
What is the InChIKey of 4-chloro-2-cyclopropyl-3-fluoro-6-propan-2-ylaniline?
The InChIKey is YEEMBVLJNUGURX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClFN/c1-6(2)8-5-9(13)11(14)10(12(8)15)7-3-4-7/h5-7H,3-4,15H2,1-2H3.
What are the key properties of 4-chloro-2-cyclopropyl-3-fluoro-6-propan-2-ylaniline?
4-chloro-2-cyclopropyl-3-fluoro-6-propan-2-ylaniline has a molecular weight of 227.71 g/mol, XLogP of 4.06, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-cyclopropyl-3-fluoro-6-propan-2-ylaniline is sourced from PubChem (CID 137443364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).