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

C15H20F3NS — CID 80601126

IUPACN-(thian-2-ylmethyl)-1-[2-(trifluoromethyl)phenyl]ethanamine
SMILESCC(NCC1CCCCS1)c1ccccc1C(F)(F)F
InChIInChI=1S/C15H20F3NS/c1-11(19-10-12-6-4-5-9-20-12)13-7-2-3-8-14(13)15(16,17)18/h2-3,7-8,11-12,19H,4-6,9-10H2,1H3
InChIKeyDZBLDEVWWVXENC-UHFFFAOYSA-N
MW303.39 g/mol
LogP4.64
Rot. Bonds4

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

N-(thian-2-ylmethyl)-1-[2-(trifluoromethyl)phenyl]ethanamine (PubChem CID 80601126) has the molecular formula C15H20F3NS and a molecular weight of 303.39 g/mol. Its IUPAC name is N-(thian-2-ylmethyl)-1-[2-(trifluoromethyl)phenyl]ethanamine.

Molecular Properties

Compound NameN-(thian-2-ylmethyl)-1-[2-(trifluoromethyl)phenyl]ethanamine
PubChem CID80601126
Molecular FormulaC15H20F3NS
Molecular Weight303.39 g/mol
Exact Mass303.13
IUPAC NameN-(thian-2-ylmethyl)-1-[2-(trifluoromethyl)phenyl]ethanamine
SMILESCC(NCC1CCCCS1)c1ccccc1C(F)(F)F
InChIInChI=1S/C15H20F3NS/c1-11(19-10-12-6-4-5-9-20-12)13-7-2-3-8-14(13)15(16,17)18/h2-3,7-8,11-12,19H,4-6,9-10H2,1H3
InChIKeyDZBLDEVWWVXENC-UHFFFAOYSA-N
XLogP4.64
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.39
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-[1-(thian-2-ylmethylamino)ethyl]phenol
CID 80596152
1-(2,5-dimethylphenyl)-N-(thian-2-ylmethyl)ethanamine
CID 80600271
N-(thiolan-2-ylmethyl)-1-[3-(trifluoromethyl)phenyl]ethanamine
CID 80584198
5-fluoro-2-[1-(thian-2-ylmethylamino)ethyl]phenol
CID 80601318
1,1-diphenyl-N-(thian-2-ylmethyl)methanamine
CID 80594842
1-(2-fluorophenyl)-N-(thiolan-2-ylmethyl)propan-1-amine
CID 112634293
thiolan-2-yl-[2-(trifluoromethyl)phenyl]methanamine
CID 80621510
N-[(1-methylcyclopropyl)methyl]-1-[2-(trifluoromethyl)phenyl]ethanamine
CID 113348726
1-(1,3-dimethylpyrazol-4-yl)-N-(thian-2-ylmethyl)ethanamine
CID 80600445
1-(3-fluoro-4-methylphenyl)-N-(thian-2-ylmethyl)ethanamine
CID 80600563
N-(dicyclopropylmethyl)-1-[2-(trifluoromethyl)phenyl]ethanamine
CID 43111630
1-(3-chloro-4-fluorophenyl)-N-(thian-2-ylmethyl)ethanamine
CID 80594883

Frequently Asked Questions

What is the IUPAC name of N-(thian-2-ylmethyl)-1-[2-(trifluoromethyl)phenyl]ethanamine?
The IUPAC name of N-(thian-2-ylmethyl)-1-[2-(trifluoromethyl)phenyl]ethanamine (CID 80601126) is N-(thian-2-ylmethyl)-1-[2-(trifluoromethyl)phenyl]ethanamine.
What is the SMILES notation for N-(thian-2-ylmethyl)-1-[2-(trifluoromethyl)phenyl]ethanamine?
The canonical SMILES for N-(thian-2-ylmethyl)-1-[2-(trifluoromethyl)phenyl]ethanamine is CC(NCC1CCCCS1)c1ccccc1C(F)(F)F.
What is the InChIKey of N-(thian-2-ylmethyl)-1-[2-(trifluoromethyl)phenyl]ethanamine?
The InChIKey is DZBLDEVWWVXENC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20F3NS/c1-11(19-10-12-6-4-5-9-20-12)13-7-2-3-8-14(13)15(16,17)18/h2-3,7-8,11-12,19H,4-6,9-10H2,1H3.
What are the key properties of N-(thian-2-ylmethyl)-1-[2-(trifluoromethyl)phenyl]ethanamine?
N-(thian-2-ylmethyl)-1-[2-(trifluoromethyl)phenyl]ethanamine has a molecular weight of 303.39 g/mol, XLogP of 4.64, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(thian-2-ylmethyl)-1-[2-(trifluoromethyl)phenyl]ethanamine is sourced from PubChem (CID 80601126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).