N-(3,5-dimethylcyclohexyl)-2-(2,2,2-trifluoroethylsulfanyl)aniline

C16H22F3NS — CID 64751545

IUPACN-(3,5-dimethylcyclohexyl)-2-(2,2,2-trifluoroethylsulfanyl)aniline
SMILESCC1CC(C)CC(Nc2ccccc2SCC(F)(F)F)C1
InChIInChI=1S/C16H22F3NS/c1-11-7-12(2)9-13(8-11)20-14-5-3-4-6-15(14)21-10-16(17,18)19/h3-6,11-13,20H,7-10H2,1-2H3
InChIKeyLOCKOVPORHATQL-UHFFFAOYSA-N
MW317.42 g/mol
LogP5.58
Rot. Bonds4

About N-(3,5-dimethylcyclohexyl)-2-(2,2,2-trifluoroethylsulfanyl)aniline

N-(3,5-dimethylcyclohexyl)-2-(2,2,2-trifluoroethylsulfanyl)aniline (PubChem CID 64751545) has the molecular formula C16H22F3NS and a molecular weight of 317.42 g/mol. Its IUPAC name is N-(3,5-dimethylcyclohexyl)-2-(2,2,2-trifluoroethylsulfanyl)aniline.

Molecular Properties

Compound NameN-(3,5-dimethylcyclohexyl)-2-(2,2,2-trifluoroethylsulfanyl)aniline
PubChem CID64751545
Molecular FormulaC16H22F3NS
Molecular Weight317.42 g/mol
Exact Mass317.14
IUPAC NameN-(3,5-dimethylcyclohexyl)-2-(2,2,2-trifluoroethylsulfanyl)aniline
SMILESCC1CC(C)CC(Nc2ccccc2SCC(F)(F)F)C1
InChIInChI=1S/C16H22F3NS/c1-11-7-12(2)9-13(8-11)20-14-5-3-4-6-15(14)21-10-16(17,18)19/h3-6,11-13,20H,7-10H2,1-2H3
InChIKeyLOCKOVPORHATQL-UHFFFAOYSA-N
XLogP5.58
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500317.42
LogP ≤ 55.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-N-[2-(2,2,2-trifluoroethylsulfanyl)phenyl]cyclohexane-1,3-diamine
CID 79458373
N-[2-(2,2,2-trifluoroethylsulfanyl)phenyl]oxolan-3-amine
CID 55201542
N-[2-(2,2,2-trifluoroethylsulfanyl)phenyl]thiolan-3-amine
CID 43691344
N-methyl-2-(2,2,2-trifluoroethylsulfanyl)aniline
CID 63091072
N-(dicyclopropylmethyl)-2-(2,2,2-trifluoroethylsulfanyl)aniline
CID 43691388
N-(1,1-difluoropropan-2-yl)-2-(2,2,2-trifluoroethylsulfanyl)aniline
CID 102868476
N-[(2-methylphenyl)methyl]-2-(2,2,2-trifluoroethylsulfanyl)aniline
CID 43426079
N-(cyclopentylmethyl)-2-(2,2,2-trifluoroethylsulfanyl)aniline
CID 63433063
N-[(1-methylpiperidin-4-yl)methyl]-2-(2,2,2-trifluoroethylsulfanyl)aniline
CID 62656528
2-ethylsulfanyl-N-[2-(trifluoromethyl)cyclohexyl]aniline
CID 64757471
N-(2-methylbutyl)-2-(2,2,2-trifluoroethylsulfanyl)aniline
CID 43691329
2-chloro-N-(3-methylcyclobutyl)aniline
CID 104860161

Frequently Asked Questions

What is the IUPAC name of N-(3,5-dimethylcyclohexyl)-2-(2,2,2-trifluoroethylsulfanyl)aniline?
The IUPAC name of N-(3,5-dimethylcyclohexyl)-2-(2,2,2-trifluoroethylsulfanyl)aniline (CID 64751545) is N-(3,5-dimethylcyclohexyl)-2-(2,2,2-trifluoroethylsulfanyl)aniline.
What is the SMILES notation for N-(3,5-dimethylcyclohexyl)-2-(2,2,2-trifluoroethylsulfanyl)aniline?
The canonical SMILES for N-(3,5-dimethylcyclohexyl)-2-(2,2,2-trifluoroethylsulfanyl)aniline is CC1CC(C)CC(Nc2ccccc2SCC(F)(F)F)C1.
What is the InChIKey of N-(3,5-dimethylcyclohexyl)-2-(2,2,2-trifluoroethylsulfanyl)aniline?
The InChIKey is LOCKOVPORHATQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22F3NS/c1-11-7-12(2)9-13(8-11)20-14-5-3-4-6-15(14)21-10-16(17,18)19/h3-6,11-13,20H,7-10H2,1-2H3.
What are the key properties of N-(3,5-dimethylcyclohexyl)-2-(2,2,2-trifluoroethylsulfanyl)aniline?
N-(3,5-dimethylcyclohexyl)-2-(2,2,2-trifluoroethylsulfanyl)aniline has a molecular weight of 317.42 g/mol, XLogP of 5.58, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,5-dimethylcyclohexyl)-2-(2,2,2-trifluoroethylsulfanyl)aniline is sourced from PubChem (CID 64751545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).