N-ethyl-2-(thian-4-yl)-1-(2,3,4-trifluorophenyl)ethanamine

C15H20F3NS — CID 105146575

IUPACN-ethyl-2-(thian-4-yl)-1-(2,3,4-trifluorophenyl)ethanamine
SMILESCCNC(CC1CCSCC1)c1ccc(F)c(F)c1F
InChIInChI=1S/C15H20F3NS/c1-2-19-13(9-10-5-7-20-8-6-10)11-3-4-12(16)15(18)14(11)17/h3-4,10,13,19H,2,5-9H2,1H3
InChIKeyHMKOSKDSHKDKFJ-UHFFFAOYSA-N
MW303.39 g/mol
LogP4.29
Rot. Bonds5

About N-ethyl-2-(thian-4-yl)-1-(2,3,4-trifluorophenyl)ethanamine

N-ethyl-2-(thian-4-yl)-1-(2,3,4-trifluorophenyl)ethanamine (PubChem CID 105146575) has the molecular formula C15H20F3NS and a molecular weight of 303.39 g/mol. Its IUPAC name is N-ethyl-2-(thian-4-yl)-1-(2,3,4-trifluorophenyl)ethanamine.

Molecular Properties

Compound NameN-ethyl-2-(thian-4-yl)-1-(2,3,4-trifluorophenyl)ethanamine
PubChem CID105146575
Molecular FormulaC15H20F3NS
Molecular Weight303.39 g/mol
Exact Mass303.13
IUPAC NameN-ethyl-2-(thian-4-yl)-1-(2,3,4-trifluorophenyl)ethanamine
SMILESCCNC(CC1CCSCC1)c1ccc(F)c(F)c1F
InChIInChI=1S/C15H20F3NS/c1-2-19-13(9-10-5-7-20-8-6-10)11-3-4-12(16)15(18)14(11)17/h3-4,10,13,19H,2,5-9H2,1H3
InChIKeyHMKOSKDSHKDKFJ-UHFFFAOYSA-N
XLogP4.29
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.39
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

N-ethyl-1-(5-fluoro-2-methylphenyl)-2-(thian-4-yl)ethanamine
CID 105142551
3-cyclopropyl-N-ethyl-1-(2,3,4-trifluorophenyl)propan-1-amine
CID 104994836
N-[2-cyclopentyl-1-(2,3,4-trifluorophenyl)ethyl]propan-1-amine
CID 115847145
1-(2,3-dimethylphenyl)-N-ethyl-2-(thian-4-yl)ethanamine
CID 105140728
N-ethyl-1-(2-propan-2-yloxyphenyl)-2-(thian-4-yl)ethanamine
CID 105171035
N-[(4-methylcyclohexyl)-(2,3,4-trifluorophenyl)methyl]ethanamine
CID 63415395
1-(4-chloro-2-fluorophenyl)-2-cyclohexyl-N-ethylethanamine
CID 63418000
2-cyclopropyl-1-(2,6-difluoro-3-methylphenyl)-N-ethylethanamine
CID 82823061
1-(3-chlorothiophen-2-yl)-N-ethyl-2-(thian-4-yl)ethanamine
CID 107361859
2-cyclohexyl-N-ethyl-1-(2-fluoro-5-methylphenyl)ethanamine
CID 115842003
N-[thiolan-2-yl-(2,3,4-trifluorophenyl)methyl]ethanamine
CID 80622741
1-(3,4-dichlorophenyl)-N-ethyl-2-(thian-4-yl)ethanamine
CID 105077128

Frequently Asked Questions

What is the IUPAC name of N-ethyl-2-(thian-4-yl)-1-(2,3,4-trifluorophenyl)ethanamine?
The IUPAC name of N-ethyl-2-(thian-4-yl)-1-(2,3,4-trifluorophenyl)ethanamine (CID 105146575) is N-ethyl-2-(thian-4-yl)-1-(2,3,4-trifluorophenyl)ethanamine.
What is the SMILES notation for N-ethyl-2-(thian-4-yl)-1-(2,3,4-trifluorophenyl)ethanamine?
The canonical SMILES for N-ethyl-2-(thian-4-yl)-1-(2,3,4-trifluorophenyl)ethanamine is CCNC(CC1CCSCC1)c1ccc(F)c(F)c1F.
What is the InChIKey of N-ethyl-2-(thian-4-yl)-1-(2,3,4-trifluorophenyl)ethanamine?
The InChIKey is HMKOSKDSHKDKFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20F3NS/c1-2-19-13(9-10-5-7-20-8-6-10)11-3-4-12(16)15(18)14(11)17/h3-4,10,13,19H,2,5-9H2,1H3.
What are the key properties of N-ethyl-2-(thian-4-yl)-1-(2,3,4-trifluorophenyl)ethanamine?
N-ethyl-2-(thian-4-yl)-1-(2,3,4-trifluorophenyl)ethanamine has a molecular weight of 303.39 g/mol, XLogP of 4.29, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-2-(thian-4-yl)-1-(2,3,4-trifluorophenyl)ethanamine is sourced from PubChem (CID 105146575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).