3-chloro-4-phenylaniline

C12H10ClN — CID 39231621

IUPAC3-chloro-4-phenylaniline
SMILESNc1ccc(-c2ccccc2)c(Cl)c1
InChIInChI=1S/C12H10ClN/c13-12-8-10(14)6-7-11(12)9-4-2-1-3-5-9/h1-8H,14H2
InChIKeyYDYUIJXAGCGIKW-UHFFFAOYSA-N
MW203.67 g/mol
LogP3.59
Rot. Bonds1

About 3-chloro-4-phenylaniline

3-chloro-4-phenylaniline (PubChem CID 39231621) has the molecular formula C12H10ClN and a molecular weight of 203.67 g/mol. Its IUPAC name is 3-chloro-4-phenylaniline.

Molecular Properties

Compound Name3-chloro-4-phenylaniline
PubChem CID39231621
Molecular FormulaC12H10ClN
Molecular Weight203.67 g/mol
Exact Mass203.05
IUPAC Name3-chloro-4-phenylaniline
SMILESNc1ccc(-c2ccccc2)c(Cl)c1
InChIInChI=1S/C12H10ClN/c13-12-8-10(14)6-7-11(12)9-4-2-1-3-5-9/h1-8H,14H2
InChIKeyYDYUIJXAGCGIKW-UHFFFAOYSA-N
XLogP3.59
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.67
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-phenylaniline?
The IUPAC name of 3-chloro-4-phenylaniline (CID 39231621) is 3-chloro-4-phenylaniline.
What is the SMILES notation for 3-chloro-4-phenylaniline?
The canonical SMILES for 3-chloro-4-phenylaniline is Nc1ccc(-c2ccccc2)c(Cl)c1.
What is the InChIKey of 3-chloro-4-phenylaniline?
The InChIKey is YDYUIJXAGCGIKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10ClN/c13-12-8-10(14)6-7-11(12)9-4-2-1-3-5-9/h1-8H,14H2.
What are the key properties of 3-chloro-4-phenylaniline?
3-chloro-4-phenylaniline has a molecular weight of 203.67 g/mol, XLogP of 3.59, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-phenylaniline is sourced from PubChem (CID 39231621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).