3-(difluoromethyl)-4-(3-methylcyclohexyl)sulfanylaniline

C14H19F2NS — CID 63736565

IUPAC3-(difluoromethyl)-4-(3-methylcyclohexyl)sulfanylaniline
SMILESCC1CCCC(Sc2ccc(N)cc2C(F)F)C1
InChIInChI=1S/C14H19F2NS/c1-9-3-2-4-11(7-9)18-13-6-5-10(17)8-12(13)14(15)16/h5-6,8-9,11,14H,2-4,7,17H2,1H3
InChIKeyUNHPYOFMNAVCER-UHFFFAOYSA-N
MW271.38 g/mol
LogP4.88
Rot. Bonds3

About 3-(difluoromethyl)-4-(3-methylcyclohexyl)sulfanylaniline

3-(difluoromethyl)-4-(3-methylcyclohexyl)sulfanylaniline (PubChem CID 63736565) has the molecular formula C14H19F2NS and a molecular weight of 271.38 g/mol. Its IUPAC name is 3-(difluoromethyl)-4-(3-methylcyclohexyl)sulfanylaniline.

Molecular Properties

Compound Name3-(difluoromethyl)-4-(3-methylcyclohexyl)sulfanylaniline
PubChem CID63736565
Molecular FormulaC14H19F2NS
Molecular Weight271.38 g/mol
Exact Mass271.12
IUPAC Name3-(difluoromethyl)-4-(3-methylcyclohexyl)sulfanylaniline
SMILESCC1CCCC(Sc2ccc(N)cc2C(F)F)C1
InChIInChI=1S/C14H19F2NS/c1-9-3-2-4-11(7-9)18-13-6-5-10(17)8-12(13)14(15)16/h5-6,8-9,11,14H,2-4,7,17H2,1H3
InChIKeyUNHPYOFMNAVCER-UHFFFAOYSA-N
XLogP4.88
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.38
LogP ≤ 54.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-chloro-4-(3-methylcyclohexyl)sulfanylaniline
CID 63537225
4-(3-methylcyclohexyl)sulfanylaniline
CID 62722234
3,5-difluoro-4-(3-methylcyclohexyl)sulfanylaniline
CID 62720446
2-(difluoromethyl)-1-N-methyl-1-N-(3-methylcyclohexyl)benzene-1,4-diamine
CID 63734959
1-[5-fluoro-2-(3-methylcyclohexyl)sulfanylphenyl]-N-methylethanamine
CID 63532460
1-[5-bromo-2-(3-methylcyclohexyl)sulfanylphenyl]ethanol
CID 82973207
2-methyl-6-(3-methylcyclohexyl)sulfanylaniline
CID 79147333
(1R)-1-[2-(3-methylcyclohexyl)sulfanylphenyl]ethanol
CID 78951607
3-amino-N,N-dimethyl-4-(3-methylcyclohexyl)sulfanylbenzamide
CID 82989697
3-(difluoromethyl)-4-(4-methylazepan-1-yl)aniline
CID 63733954
5-methyl-2-(3-methylcyclohexyl)sulfanylbenzonitrile
CID 114017354
4-cyclohexylsulfanyl-3-fluoroaniline
CID 43303790

Frequently Asked Questions

What is the IUPAC name of 3-(difluoromethyl)-4-(3-methylcyclohexyl)sulfanylaniline?
The IUPAC name of 3-(difluoromethyl)-4-(3-methylcyclohexyl)sulfanylaniline (CID 63736565) is 3-(difluoromethyl)-4-(3-methylcyclohexyl)sulfanylaniline.
What is the SMILES notation for 3-(difluoromethyl)-4-(3-methylcyclohexyl)sulfanylaniline?
The canonical SMILES for 3-(difluoromethyl)-4-(3-methylcyclohexyl)sulfanylaniline is CC1CCCC(Sc2ccc(N)cc2C(F)F)C1.
What is the InChIKey of 3-(difluoromethyl)-4-(3-methylcyclohexyl)sulfanylaniline?
The InChIKey is UNHPYOFMNAVCER-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19F2NS/c1-9-3-2-4-11(7-9)18-13-6-5-10(17)8-12(13)14(15)16/h5-6,8-9,11,14H,2-4,7,17H2,1H3.
What are the key properties of 3-(difluoromethyl)-4-(3-methylcyclohexyl)sulfanylaniline?
3-(difluoromethyl)-4-(3-methylcyclohexyl)sulfanylaniline has a molecular weight of 271.38 g/mol, XLogP of 4.88, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(difluoromethyl)-4-(3-methylcyclohexyl)sulfanylaniline is sourced from PubChem (CID 63736565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).