3,5-difluoro-4-(3-methylcyclohexyl)sulfanylaniline

C13H17F2NS — CID 62720446

IUPAC3,5-difluoro-4-(3-methylcyclohexyl)sulfanylaniline
SMILESCC1CCCC(Sc2c(F)cc(N)cc2F)C1
InChIInChI=1S/C13H17F2NS/c1-8-3-2-4-10(5-8)17-13-11(14)6-9(16)7-12(13)15/h6-8,10H,2-5,16H2,1H3
InChIKeyXQWAGYZCRLXBDE-UHFFFAOYSA-N
MW257.35 g/mol
LogP4.22
Rot. Bonds2

About 3,5-difluoro-4-(3-methylcyclohexyl)sulfanylaniline

3,5-difluoro-4-(3-methylcyclohexyl)sulfanylaniline (PubChem CID 62720446) has the molecular formula C13H17F2NS and a molecular weight of 257.35 g/mol. Its IUPAC name is 3,5-difluoro-4-(3-methylcyclohexyl)sulfanylaniline.

Molecular Properties

Compound Name3,5-difluoro-4-(3-methylcyclohexyl)sulfanylaniline
PubChem CID62720446
Molecular FormulaC13H17F2NS
Molecular Weight257.35 g/mol
Exact Mass257.10
IUPAC Name3,5-difluoro-4-(3-methylcyclohexyl)sulfanylaniline
SMILESCC1CCCC(Sc2c(F)cc(N)cc2F)C1
InChIInChI=1S/C13H17F2NS/c1-8-3-2-4-10(5-8)17-13-11(14)6-9(16)7-12(13)15/h6-8,10H,2-5,16H2,1H3
InChIKeyXQWAGYZCRLXBDE-UHFFFAOYSA-N
XLogP4.22
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.35
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,5-difluoro-4-(3-methylcyclohexyl)sulfanylaniline?
The IUPAC name of 3,5-difluoro-4-(3-methylcyclohexyl)sulfanylaniline (CID 62720446) is 3,5-difluoro-4-(3-methylcyclohexyl)sulfanylaniline.
What is the SMILES notation for 3,5-difluoro-4-(3-methylcyclohexyl)sulfanylaniline?
The canonical SMILES for 3,5-difluoro-4-(3-methylcyclohexyl)sulfanylaniline is CC1CCCC(Sc2c(F)cc(N)cc2F)C1.
What is the InChIKey of 3,5-difluoro-4-(3-methylcyclohexyl)sulfanylaniline?
The InChIKey is XQWAGYZCRLXBDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F2NS/c1-8-3-2-4-10(5-8)17-13-11(14)6-9(16)7-12(13)15/h6-8,10H,2-5,16H2,1H3.
What are the key properties of 3,5-difluoro-4-(3-methylcyclohexyl)sulfanylaniline?
3,5-difluoro-4-(3-methylcyclohexyl)sulfanylaniline has a molecular weight of 257.35 g/mol, XLogP of 4.22, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-difluoro-4-(3-methylcyclohexyl)sulfanylaniline is sourced from PubChem (CID 62720446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).