4-(3-methylcyclohexyl)sulfanyl-2-(trifluoromethyl)aniline

C14H18F3NS — CID 55224725

IUPAC4-(3-methylcyclohexyl)sulfanyl-2-(trifluoromethyl)aniline
SMILESCC1CCCC(Sc2ccc(N)c(C(F)(F)F)c2)C1
InChIInChI=1S/C14H18F3NS/c1-9-3-2-4-10(7-9)19-11-5-6-13(18)12(8-11)14(15,16)17/h5-6,8-10H,2-4,7,18H2,1H3
InChIKeyQBUMEJUYXSBDBA-UHFFFAOYSA-N
MW289.37 g/mol
LogP4.96
Rot. Bonds2

About 4-(3-methylcyclohexyl)sulfanyl-2-(trifluoromethyl)aniline

4-(3-methylcyclohexyl)sulfanyl-2-(trifluoromethyl)aniline (PubChem CID 55224725) has the molecular formula C14H18F3NS and a molecular weight of 289.37 g/mol. Its IUPAC name is 4-(3-methylcyclohexyl)sulfanyl-2-(trifluoromethyl)aniline.

Molecular Properties

Compound Name4-(3-methylcyclohexyl)sulfanyl-2-(trifluoromethyl)aniline
PubChem CID55224725
Molecular FormulaC14H18F3NS
Molecular Weight289.37 g/mol
Exact Mass289.11
IUPAC Name4-(3-methylcyclohexyl)sulfanyl-2-(trifluoromethyl)aniline
SMILESCC1CCCC(Sc2ccc(N)c(C(F)(F)F)c2)C1
InChIInChI=1S/C14H18F3NS/c1-9-3-2-4-10(7-9)19-11-5-6-13(18)12(8-11)14(15,16)17/h5-6,8-10H,2-4,7,18H2,1H3
InChIKeyQBUMEJUYXSBDBA-UHFFFAOYSA-N
XLogP4.96
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.37
LogP ≤ 54.96
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 4-(3-methylcyclohexyl)sulfanyl-2-(trifluoromethyl)aniline?
The IUPAC name of 4-(3-methylcyclohexyl)sulfanyl-2-(trifluoromethyl)aniline (CID 55224725) is 4-(3-methylcyclohexyl)sulfanyl-2-(trifluoromethyl)aniline.
What is the SMILES notation for 4-(3-methylcyclohexyl)sulfanyl-2-(trifluoromethyl)aniline?
The canonical SMILES for 4-(3-methylcyclohexyl)sulfanyl-2-(trifluoromethyl)aniline is CC1CCCC(Sc2ccc(N)c(C(F)(F)F)c2)C1.
What is the InChIKey of 4-(3-methylcyclohexyl)sulfanyl-2-(trifluoromethyl)aniline?
The InChIKey is QBUMEJUYXSBDBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18F3NS/c1-9-3-2-4-10(7-9)19-11-5-6-13(18)12(8-11)14(15,16)17/h5-6,8-10H,2-4,7,18H2,1H3.
What are the key properties of 4-(3-methylcyclohexyl)sulfanyl-2-(trifluoromethyl)aniline?
4-(3-methylcyclohexyl)sulfanyl-2-(trifluoromethyl)aniline has a molecular weight of 289.37 g/mol, XLogP of 4.96, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-methylcyclohexyl)sulfanyl-2-(trifluoromethyl)aniline is sourced from PubChem (CID 55224725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).