3-chloro-2-fluoro-4-methyl-N-propan-2-ylaniline

C10H13ClFN — CID 130917727

IUPAC3-chloro-2-fluoro-4-methyl-N-propan-2-ylaniline
SMILESCc1ccc(NC(C)C)c(F)c1Cl
InChIInChI=1S/C10H13ClFN/c1-6(2)13-8-5-4-7(3)9(11)10(8)12/h4-6,13H,1-3H3
InChIKeyYAONVEJWTZYEIC-UHFFFAOYSA-N
MW201.67 g/mol
LogP3.61
Rot. Bonds2

About 3-chloro-2-fluoro-4-methyl-N-propan-2-ylaniline

3-chloro-2-fluoro-4-methyl-N-propan-2-ylaniline (PubChem CID 130917727) has the molecular formula C10H13ClFN and a molecular weight of 201.67 g/mol. Its IUPAC name is 3-chloro-2-fluoro-4-methyl-N-propan-2-ylaniline.

Molecular Properties

Compound Name3-chloro-2-fluoro-4-methyl-N-propan-2-ylaniline
PubChem CID130917727
Molecular FormulaC10H13ClFN
Molecular Weight201.67 g/mol
Exact Mass201.07
IUPAC Name3-chloro-2-fluoro-4-methyl-N-propan-2-ylaniline
SMILESCc1ccc(NC(C)C)c(F)c1Cl
InChIInChI=1S/C10H13ClFN/c1-6(2)13-8-5-4-7(3)9(11)10(8)12/h4-6,13H,1-3H3
InChIKeyYAONVEJWTZYEIC-UHFFFAOYSA-N
XLogP3.61
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.67
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Analyze 3-chloro-2-fluoro-4-methyl-N-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 3-chloro-2-fluoro-4-methyl-N-propan-2-ylaniline?
The IUPAC name of 3-chloro-2-fluoro-4-methyl-N-propan-2-ylaniline (CID 130917727) is 3-chloro-2-fluoro-4-methyl-N-propan-2-ylaniline.
What is the SMILES notation for 3-chloro-2-fluoro-4-methyl-N-propan-2-ylaniline?
The canonical SMILES for 3-chloro-2-fluoro-4-methyl-N-propan-2-ylaniline is Cc1ccc(NC(C)C)c(F)c1Cl.
What is the InChIKey of 3-chloro-2-fluoro-4-methyl-N-propan-2-ylaniline?
The InChIKey is YAONVEJWTZYEIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13ClFN/c1-6(2)13-8-5-4-7(3)9(11)10(8)12/h4-6,13H,1-3H3.
What are the key properties of 3-chloro-2-fluoro-4-methyl-N-propan-2-ylaniline?
3-chloro-2-fluoro-4-methyl-N-propan-2-ylaniline has a molecular weight of 201.67 g/mol, XLogP of 3.61, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-2-fluoro-4-methyl-N-propan-2-ylaniline is sourced from PubChem (CID 130917727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).