4-chloro-2-fluoro-5-(2-methylpropylsulfonyl)aniline

C10H13ClFNO2S — CID 19047175

IUPAC4-chloro-2-fluoro-5-(2-methylpropylsulfonyl)aniline
SMILESCC(C)CS(=O)(=O)c1cc(N)c(F)cc1Cl
InChIInChI=1S/C10H13ClFNO2S/c1-6(2)5-16(14,15)10-4-9(13)8(12)3-7(10)11/h3-4,6H,5,13H2,1-2H3
InChIKeyGIGVCPXMIYGPQC-UHFFFAOYSA-N
MW265.74 g/mol
LogP2.49
Rot. Bonds3

About 4-chloro-2-fluoro-5-(2-methylpropylsulfonyl)aniline

4-chloro-2-fluoro-5-(2-methylpropylsulfonyl)aniline (PubChem CID 19047175) has the molecular formula C10H13ClFNO2S and a molecular weight of 265.74 g/mol. Its IUPAC name is 4-chloro-2-fluoro-5-(2-methylpropylsulfonyl)aniline.

Molecular Properties

Compound Name4-chloro-2-fluoro-5-(2-methylpropylsulfonyl)aniline
PubChem CID19047175
Molecular FormulaC10H13ClFNO2S
Molecular Weight265.74 g/mol
Exact Mass265.03
IUPAC Name4-chloro-2-fluoro-5-(2-methylpropylsulfonyl)aniline
SMILESCC(C)CS(=O)(=O)c1cc(N)c(F)cc1Cl
InChIInChI=1S/C10H13ClFNO2S/c1-6(2)5-16(14,15)10-4-9(13)8(12)3-7(10)11/h3-4,6H,5,13H2,1-2H3
InChIKeyGIGVCPXMIYGPQC-UHFFFAOYSA-N
XLogP2.49
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.74
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-fluoro-5-(2-methylpropylsulfonyl)aniline?
The IUPAC name of 4-chloro-2-fluoro-5-(2-methylpropylsulfonyl)aniline (CID 19047175) is 4-chloro-2-fluoro-5-(2-methylpropylsulfonyl)aniline.
What is the SMILES notation for 4-chloro-2-fluoro-5-(2-methylpropylsulfonyl)aniline?
The canonical SMILES for 4-chloro-2-fluoro-5-(2-methylpropylsulfonyl)aniline is CC(C)CS(=O)(=O)c1cc(N)c(F)cc1Cl.
What is the InChIKey of 4-chloro-2-fluoro-5-(2-methylpropylsulfonyl)aniline?
The InChIKey is GIGVCPXMIYGPQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13ClFNO2S/c1-6(2)5-16(14,15)10-4-9(13)8(12)3-7(10)11/h3-4,6H,5,13H2,1-2H3.
What are the key properties of 4-chloro-2-fluoro-5-(2-methylpropylsulfonyl)aniline?
4-chloro-2-fluoro-5-(2-methylpropylsulfonyl)aniline has a molecular weight of 265.74 g/mol, XLogP of 2.49, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-fluoro-5-(2-methylpropylsulfonyl)aniline is sourced from PubChem (CID 19047175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).