N-(thiolan-2-ylmethyl)-1-[3-(trifluoromethyl)phenyl]ethanamine

C14H18F3NS — CID 80584198

IUPACN-(thiolan-2-ylmethyl)-1-[3-(trifluoromethyl)phenyl]ethanamine
SMILESCC(NCC1CCCS1)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C14H18F3NS/c1-10(18-9-13-6-3-7-19-13)11-4-2-5-12(8-11)14(15,16)17/h2,4-5,8,10,13,18H,3,6-7,9H2,1H3
InChIKeyQSNJHDIJLUESKX-UHFFFAOYSA-N
MW289.37 g/mol
LogP4.25
Rot. Bonds4

About N-(thiolan-2-ylmethyl)-1-[3-(trifluoromethyl)phenyl]ethanamine

N-(thiolan-2-ylmethyl)-1-[3-(trifluoromethyl)phenyl]ethanamine (PubChem CID 80584198) has the molecular formula C14H18F3NS and a molecular weight of 289.37 g/mol. Its IUPAC name is N-(thiolan-2-ylmethyl)-1-[3-(trifluoromethyl)phenyl]ethanamine.

Molecular Properties

Compound NameN-(thiolan-2-ylmethyl)-1-[3-(trifluoromethyl)phenyl]ethanamine
PubChem CID80584198
Molecular FormulaC14H18F3NS
Molecular Weight289.37 g/mol
Exact Mass289.11
IUPAC NameN-(thiolan-2-ylmethyl)-1-[3-(trifluoromethyl)phenyl]ethanamine
SMILESCC(NCC1CCCS1)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C14H18F3NS/c1-10(18-9-13-6-3-7-19-13)11-4-2-5-12(8-11)14(15,16)17/h2,4-5,8,10,13,18H,3,6-7,9H2,1H3
InChIKeyQSNJHDIJLUESKX-UHFFFAOYSA-N
XLogP4.25
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.37
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[(4-methylcyclohexyl)methyl]-1-[3-(trifluoromethyl)phenyl]ethanamine
CID 63464067
2-(thian-2-ylmethylamino)-1-[3-(trifluoromethyl)phenyl]ethanol
CID 80595597
3-[[1-[3-(trifluoromethyl)phenyl]ethylamino]methyl]cyclohexan-1-ol
CID 103785891
N-(2-cyclopentylethyl)-1-[3-(trifluoromethyl)phenyl]ethanamine
CID 63450355
1-(3,5-dimethylphenyl)-N-(thiolan-2-ylmethyl)ethanamine
CID 81343587
N-[thiolan-2-yl-[3-(trifluoromethyl)phenyl]methyl]propan-1-amine
CID 80626433
1-(3-fluoro-4-methylphenyl)-N-(thian-2-ylmethyl)ethanamine
CID 80600563
N-(thian-2-ylmethyl)-1-[2-(trifluoromethyl)phenyl]ethanamine
CID 80601126
1-(4-ethylphenyl)-N-(thiolan-2-ylmethyl)ethanamine
CID 80584060
1-(3-bromo-4-fluorophenyl)-N-(thian-2-ylmethyl)ethanamine
CID 80600440
1-(3-chloro-4-fluorophenyl)-N-(thian-2-ylmethyl)ethanamine
CID 80594883
N-[1-[3-(trifluoromethyl)phenyl]ethyl]thiolan-3-amine
CID 43223825

Frequently Asked Questions

What is the IUPAC name of N-(thiolan-2-ylmethyl)-1-[3-(trifluoromethyl)phenyl]ethanamine?
The IUPAC name of N-(thiolan-2-ylmethyl)-1-[3-(trifluoromethyl)phenyl]ethanamine (CID 80584198) is N-(thiolan-2-ylmethyl)-1-[3-(trifluoromethyl)phenyl]ethanamine.
What is the SMILES notation for N-(thiolan-2-ylmethyl)-1-[3-(trifluoromethyl)phenyl]ethanamine?
The canonical SMILES for N-(thiolan-2-ylmethyl)-1-[3-(trifluoromethyl)phenyl]ethanamine is CC(NCC1CCCS1)c1cccc(C(F)(F)F)c1.
What is the InChIKey of N-(thiolan-2-ylmethyl)-1-[3-(trifluoromethyl)phenyl]ethanamine?
The InChIKey is QSNJHDIJLUESKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18F3NS/c1-10(18-9-13-6-3-7-19-13)11-4-2-5-12(8-11)14(15,16)17/h2,4-5,8,10,13,18H,3,6-7,9H2,1H3.
What are the key properties of N-(thiolan-2-ylmethyl)-1-[3-(trifluoromethyl)phenyl]ethanamine?
N-(thiolan-2-ylmethyl)-1-[3-(trifluoromethyl)phenyl]ethanamine has a molecular weight of 289.37 g/mol, XLogP of 4.25, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(thiolan-2-ylmethyl)-1-[3-(trifluoromethyl)phenyl]ethanamine is sourced from PubChem (CID 80584198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).