N-methyl-1-[2-methyl-4-(trifluoromethyl)phenyl]-2-(thian-4-yl)ethanamine

C16H22F3NS — CID 102757909

IUPACN-methyl-1-[2-methyl-4-(trifluoromethyl)phenyl]-2-(thian-4-yl)ethanamine
SMILESCNC(CC1CCSCC1)c1ccc(C(F)(F)F)cc1C
InChIInChI=1S/C16H22F3NS/c1-11-9-13(16(17,18)19)3-4-14(11)15(20-2)10-12-5-7-21-8-6-12/h3-4,9,12,15,20H,5-8,10H2,1-2H3
InChIKeyDMECXLPDYZNOEQ-UHFFFAOYSA-N
MW317.42 g/mol
LogP4.81
Rot. Bonds4

About N-methyl-1-[2-methyl-4-(trifluoromethyl)phenyl]-2-(thian-4-yl)ethanamine

N-methyl-1-[2-methyl-4-(trifluoromethyl)phenyl]-2-(thian-4-yl)ethanamine (PubChem CID 102757909) has the molecular formula C16H22F3NS and a molecular weight of 317.42 g/mol. Its IUPAC name is N-methyl-1-[2-methyl-4-(trifluoromethyl)phenyl]-2-(thian-4-yl)ethanamine.

Molecular Properties

Compound NameN-methyl-1-[2-methyl-4-(trifluoromethyl)phenyl]-2-(thian-4-yl)ethanamine
PubChem CID102757909
Molecular FormulaC16H22F3NS
Molecular Weight317.42 g/mol
Exact Mass317.14
IUPAC NameN-methyl-1-[2-methyl-4-(trifluoromethyl)phenyl]-2-(thian-4-yl)ethanamine
SMILESCNC(CC1CCSCC1)c1ccc(C(F)(F)F)cc1C
InChIInChI=1S/C16H22F3NS/c1-11-9-13(16(17,18)19)3-4-14(11)15(20-2)10-12-5-7-21-8-6-12/h3-4,9,12,15,20H,5-8,10H2,1-2H3
InChIKeyDMECXLPDYZNOEQ-UHFFFAOYSA-N
XLogP4.81
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.42
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(4-methoxy-2-methylphenyl)-N-methyl-2-(thian-4-yl)ethanamine
CID 105115477
3-cyclopentyl-N-methyl-1-[2-methyl-4-(trifluoromethyl)phenyl]propan-1-amine
CID 102757776
N-methyl-1-[2-methyl-4-(trifluoromethyl)phenyl]-1-(thiolan-3-yl)methanamine
CID 102757902
2-cyclopentyl-N-ethyl-1-[2-methyl-4-(trifluoromethyl)phenyl]ethanamine
CID 102758480
N-methyl-1-(2-methylthiophen-3-yl)-2-(thian-4-yl)ethanamine
CID 102840644
[1-[2-methyl-4-(trifluoromethyl)phenyl]-2-(oxolan-3-yl)ethyl]hydrazine
CID 102759720
1-(2-chloro-5-fluorophenyl)-N-methyl-2-(thian-4-yl)ethanamine
CID 105397023
N-methyl-1-(4-methylphenyl)-2-(thian-4-yl)ethanamine
CID 105092320
1-cyclohexyl-N-methyl-1-[2-methyl-4-(trifluoromethyl)phenyl]methanamine
CID 102753668
1-(5-fluoro-2-methoxyphenyl)-N-methyl-2-(thian-4-yl)ethanamine
CID 105176539
N-methyl-1-phenyl-2-(thian-4-yl)ethanamine
CID 105083854
N-ethyl-1-(5-fluoro-2-methylphenyl)-2-(thian-4-yl)ethanamine
CID 105142551

Frequently Asked Questions

What is the IUPAC name of N-methyl-1-[2-methyl-4-(trifluoromethyl)phenyl]-2-(thian-4-yl)ethanamine?
The IUPAC name of N-methyl-1-[2-methyl-4-(trifluoromethyl)phenyl]-2-(thian-4-yl)ethanamine (CID 102757909) is N-methyl-1-[2-methyl-4-(trifluoromethyl)phenyl]-2-(thian-4-yl)ethanamine.
What is the SMILES notation for N-methyl-1-[2-methyl-4-(trifluoromethyl)phenyl]-2-(thian-4-yl)ethanamine?
The canonical SMILES for N-methyl-1-[2-methyl-4-(trifluoromethyl)phenyl]-2-(thian-4-yl)ethanamine is CNC(CC1CCSCC1)c1ccc(C(F)(F)F)cc1C.
What is the InChIKey of N-methyl-1-[2-methyl-4-(trifluoromethyl)phenyl]-2-(thian-4-yl)ethanamine?
The InChIKey is DMECXLPDYZNOEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22F3NS/c1-11-9-13(16(17,18)19)3-4-14(11)15(20-2)10-12-5-7-21-8-6-12/h3-4,9,12,15,20H,5-8,10H2,1-2H3.
What are the key properties of N-methyl-1-[2-methyl-4-(trifluoromethyl)phenyl]-2-(thian-4-yl)ethanamine?
N-methyl-1-[2-methyl-4-(trifluoromethyl)phenyl]-2-(thian-4-yl)ethanamine has a molecular weight of 317.42 g/mol, XLogP of 4.81, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-1-[2-methyl-4-(trifluoromethyl)phenyl]-2-(thian-4-yl)ethanamine is sourced from PubChem (CID 102757909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).