3,5-dichloro-4-fluoro-N-(3-methylsulfonylcyclohexyl)aniline

C13H16Cl2FNO2S — CID 107573956

IUPAC3,5-dichloro-4-fluoro-N-(3-methylsulfonylcyclohexyl)aniline
SMILESCS(=O)(=O)C1CCCC(Nc2cc(Cl)c(F)c(Cl)c2)C1
InChIInChI=1S/C13H16Cl2FNO2S/c1-20(18,19)10-4-2-3-8(5-10)17-9-6-11(14)13(16)12(15)7-9/h6-8,10,17H,2-5H2,1H3
InChIKeyQZFIRXBFSSVCCE-UHFFFAOYSA-N
MW340.25 g/mol
LogP3.90
Rot. Bonds3

About 3,5-dichloro-4-fluoro-N-(3-methylsulfonylcyclohexyl)aniline

3,5-dichloro-4-fluoro-N-(3-methylsulfonylcyclohexyl)aniline (PubChem CID 107573956) has the molecular formula C13H16Cl2FNO2S and a molecular weight of 340.25 g/mol. Its IUPAC name is 3,5-dichloro-4-fluoro-N-(3-methylsulfonylcyclohexyl)aniline.

Molecular Properties

Compound Name3,5-dichloro-4-fluoro-N-(3-methylsulfonylcyclohexyl)aniline
PubChem CID107573956
Molecular FormulaC13H16Cl2FNO2S
Molecular Weight340.25 g/mol
Exact Mass339.03
IUPAC Name3,5-dichloro-4-fluoro-N-(3-methylsulfonylcyclohexyl)aniline
SMILESCS(=O)(=O)C1CCCC(Nc2cc(Cl)c(F)c(Cl)c2)C1
InChIInChI=1S/C13H16Cl2FNO2S/c1-20(18,19)10-4-2-3-8(5-10)17-9-6-11(14)13(16)12(15)7-9/h6-8,10,17H,2-5H2,1H3
InChIKeyQZFIRXBFSSVCCE-UHFFFAOYSA-N
XLogP3.90
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.25
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3,5-dichloro-4-fluoro-N-(3-methylsulfonylcyclohexyl)aniline?
The IUPAC name of 3,5-dichloro-4-fluoro-N-(3-methylsulfonylcyclohexyl)aniline (CID 107573956) is 3,5-dichloro-4-fluoro-N-(3-methylsulfonylcyclohexyl)aniline.
What is the SMILES notation for 3,5-dichloro-4-fluoro-N-(3-methylsulfonylcyclohexyl)aniline?
The canonical SMILES for 3,5-dichloro-4-fluoro-N-(3-methylsulfonylcyclohexyl)aniline is CS(=O)(=O)C1CCCC(Nc2cc(Cl)c(F)c(Cl)c2)C1.
What is the InChIKey of 3,5-dichloro-4-fluoro-N-(3-methylsulfonylcyclohexyl)aniline?
The InChIKey is QZFIRXBFSSVCCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16Cl2FNO2S/c1-20(18,19)10-4-2-3-8(5-10)17-9-6-11(14)13(16)12(15)7-9/h6-8,10,17H,2-5H2,1H3.
What are the key properties of 3,5-dichloro-4-fluoro-N-(3-methylsulfonylcyclohexyl)aniline?
3,5-dichloro-4-fluoro-N-(3-methylsulfonylcyclohexyl)aniline has a molecular weight of 340.25 g/mol, XLogP of 3.90, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dichloro-4-fluoro-N-(3-methylsulfonylcyclohexyl)aniline is sourced from PubChem (CID 107573956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).