N-[(1-methylpiperidin-4-yl)methyl]-2-(2,2,2-trifluoroethylsulfanyl)aniline

C15H21F3N2S — CID 62656528

IUPACN-[(1-methylpiperidin-4-yl)methyl]-2-(2,2,2-trifluoroethylsulfanyl)aniline
SMILESCN1CCC(CNc2ccccc2SCC(F)(F)F)CC1
InChIInChI=1S/C15H21F3N2S/c1-20-8-6-12(7-9-20)10-19-13-4-2-3-5-14(13)21-11-15(16,17)18/h2-5,12,19H,6-11H2,1H3
InChIKeyODXOUNFOOYGBHH-UHFFFAOYSA-N
MW318.41 g/mol
LogP4.09
Rot. Bonds5

About N-[(1-methylpiperidin-4-yl)methyl]-2-(2,2,2-trifluoroethylsulfanyl)aniline

N-[(1-methylpiperidin-4-yl)methyl]-2-(2,2,2-trifluoroethylsulfanyl)aniline (PubChem CID 62656528) has the molecular formula C15H21F3N2S and a molecular weight of 318.41 g/mol. Its IUPAC name is N-[(1-methylpiperidin-4-yl)methyl]-2-(2,2,2-trifluoroethylsulfanyl)aniline.

Molecular Properties

Compound NameN-[(1-methylpiperidin-4-yl)methyl]-2-(2,2,2-trifluoroethylsulfanyl)aniline
PubChem CID62656528
Molecular FormulaC15H21F3N2S
Molecular Weight318.41 g/mol
Exact Mass318.14
IUPAC NameN-[(1-methylpiperidin-4-yl)methyl]-2-(2,2,2-trifluoroethylsulfanyl)aniline
SMILESCN1CCC(CNc2ccccc2SCC(F)(F)F)CC1
InChIInChI=1S/C15H21F3N2S/c1-20-8-6-12(7-9-20)10-19-13-4-2-3-5-14(13)21-11-15(16,17)18/h2-5,12,19H,6-11H2,1H3
InChIKeyODXOUNFOOYGBHH-UHFFFAOYSA-N
XLogP4.09
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.41
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-(cyclopentylmethyl)-2-(2,2,2-trifluoroethylsulfanyl)aniline
CID 63433063
N-(piperidin-4-ylmethyl)-2-(2,2,2-trifluoroethylsulfanyl)aniline
CID 79707998
N-methyl-2-(2,2,2-trifluoroethylsulfanyl)aniline
CID 63091072
N-(dicyclopropylmethyl)-2-(2,2,2-trifluoroethylsulfanyl)aniline
CID 43691388
N-(3-methoxy-3-methylbutyl)-2-(2,2,2-trifluoroethylsulfanyl)aniline
CID 102975645
N-[(1-methylpiperidin-4-yl)methyl]-2-propoxyaniline
CID 55100134
2-[2-(cyclopropylmethylamino)phenyl]sulfanylacetamide
CID 43722610
N-(3,5-dimethylcyclohexyl)-2-(2,2,2-trifluoroethylsulfanyl)aniline
CID 64751545
2,6-difluoro-N-[(1-methylpiperidin-4-yl)methyl]aniline
CID 62655067
4-fluoro-N-[(1-methylpiperidin-4-yl)methyl]-2-(trifluoromethylsulfonyl)aniline
CID 133284902
4-chloro-2-fluoro-N-[(1-methylpiperidin-4-yl)methyl]aniline
CID 62658637
N-[2-(2,2,2-trifluoroethylsulfanyl)phenyl]thiolan-3-amine
CID 43691344

Frequently Asked Questions

What is the IUPAC name of N-[(1-methylpiperidin-4-yl)methyl]-2-(2,2,2-trifluoroethylsulfanyl)aniline?
The IUPAC name of N-[(1-methylpiperidin-4-yl)methyl]-2-(2,2,2-trifluoroethylsulfanyl)aniline (CID 62656528) is N-[(1-methylpiperidin-4-yl)methyl]-2-(2,2,2-trifluoroethylsulfanyl)aniline.
What is the SMILES notation for N-[(1-methylpiperidin-4-yl)methyl]-2-(2,2,2-trifluoroethylsulfanyl)aniline?
The canonical SMILES for N-[(1-methylpiperidin-4-yl)methyl]-2-(2,2,2-trifluoroethylsulfanyl)aniline is CN1CCC(CNc2ccccc2SCC(F)(F)F)CC1.
What is the InChIKey of N-[(1-methylpiperidin-4-yl)methyl]-2-(2,2,2-trifluoroethylsulfanyl)aniline?
The InChIKey is ODXOUNFOOYGBHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21F3N2S/c1-20-8-6-12(7-9-20)10-19-13-4-2-3-5-14(13)21-11-15(16,17)18/h2-5,12,19H,6-11H2,1H3.
What are the key properties of N-[(1-methylpiperidin-4-yl)methyl]-2-(2,2,2-trifluoroethylsulfanyl)aniline?
N-[(1-methylpiperidin-4-yl)methyl]-2-(2,2,2-trifluoroethylsulfanyl)aniline has a molecular weight of 318.41 g/mol, XLogP of 4.09, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1-methylpiperidin-4-yl)methyl]-2-(2,2,2-trifluoroethylsulfanyl)aniline is sourced from PubChem (CID 62656528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).