1-(oxolan-2-yl)-N-[[4-(trifluoromethylsulfanyl)phenyl]methyl]ethanamine

C14H18F3NOS — CID 43101228

IUPAC1-(oxolan-2-yl)-N-[[4-(trifluoromethylsulfanyl)phenyl]methyl]ethanamine
SMILESCC(NCc1ccc(SC(F)(F)F)cc1)C1CCCO1
InChIInChI=1S/C14H18F3NOS/c1-10(13-3-2-8-19-13)18-9-11-4-6-12(7-5-11)20-14(15,16)17/h4-7,10,13,18H,2-3,8-9H2,1H3
InChIKeyKQMOIOLBLOUJPM-UHFFFAOYSA-N
MW305.37 g/mol
LogP3.96
Rot. Bonds5

About 1-(oxolan-2-yl)-N-[[4-(trifluoromethylsulfanyl)phenyl]methyl]ethanamine

1-(oxolan-2-yl)-N-[[4-(trifluoromethylsulfanyl)phenyl]methyl]ethanamine (PubChem CID 43101228) has the molecular formula C14H18F3NOS and a molecular weight of 305.37 g/mol. Its IUPAC name is 1-(oxolan-2-yl)-N-[[4-(trifluoromethylsulfanyl)phenyl]methyl]ethanamine.

Molecular Properties

Compound Name1-(oxolan-2-yl)-N-[[4-(trifluoromethylsulfanyl)phenyl]methyl]ethanamine
PubChem CID43101228
Molecular FormulaC14H18F3NOS
Molecular Weight305.37 g/mol
Exact Mass305.11
IUPAC Name1-(oxolan-2-yl)-N-[[4-(trifluoromethylsulfanyl)phenyl]methyl]ethanamine
SMILESCC(NCc1ccc(SC(F)(F)F)cc1)C1CCCO1
InChIInChI=1S/C14H18F3NOS/c1-10(13-3-2-8-19-13)18-9-11-4-6-12(7-5-11)20-14(15,16)17/h4-7,10,13,18H,2-3,8-9H2,1H3
InChIKeyKQMOIOLBLOUJPM-UHFFFAOYSA-N
XLogP3.96
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.37
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(4-Methylsulfanyl-benzyl)-(tetrahydro-furan-2-ylmethyl)-amine hydrochloride
CID 6458264
(2-Methoxy-1-methyl-ethyl)-(4-methylsulfanyl-benzyl)-amine
CID 3126332
(4-Methylsulfanyl-benzyl)-(tetrahydro-furan-2-ylmethyl)-amine
CID 3156808
1-[[2-Fluoro-4-(trifluoromethylsulfanyl)phenyl]methyl]-3-(oxolan-2-ylmethyl)urea
CID 69122737
3-(2-methylpropoxy)-N-[[4-(trifluoromethylsulfanyl)phenyl]methyl]propan-1-amine
CID 28105176
2-methoxy-N-[[4-(trifluoromethylsulfanyl)phenyl]methyl]ethanamine
CID 28425831
3-ethoxy-N-[[4-(trifluoromethylsulfanyl)phenyl]methyl]propan-1-amine
CID 28486958
3-methoxy-N-[[4-(trifluoromethylsulfanyl)phenyl]methyl]propan-1-amine
CID 28673350
(2S)-2-[[4-(trifluoromethylsulfanyl)phenyl]methylamino]butan-1-ol
CID 28723352
(2R)-2-[[4-(trifluoromethylsulfanyl)phenyl]methylamino]butan-1-ol
CID 28723355
3-propan-2-yloxy-N-[[4-(trifluoromethylsulfanyl)phenyl]methyl]propan-1-amine
CID 29551630
N-[(1R)-1-[(2S)-oxolan-2-yl]ethyl]-4-(trifluoromethylsulfanyl)benzamide
CID 35240794

Frequently Asked Questions

What is the IUPAC name of 1-(oxolan-2-yl)-N-[[4-(trifluoromethylsulfanyl)phenyl]methyl]ethanamine?
The IUPAC name of 1-(oxolan-2-yl)-N-[[4-(trifluoromethylsulfanyl)phenyl]methyl]ethanamine (CID 43101228) is 1-(oxolan-2-yl)-N-[[4-(trifluoromethylsulfanyl)phenyl]methyl]ethanamine.
What is the SMILES notation for 1-(oxolan-2-yl)-N-[[4-(trifluoromethylsulfanyl)phenyl]methyl]ethanamine?
The canonical SMILES for 1-(oxolan-2-yl)-N-[[4-(trifluoromethylsulfanyl)phenyl]methyl]ethanamine is CC(NCc1ccc(SC(F)(F)F)cc1)C1CCCO1.
What is the InChIKey of 1-(oxolan-2-yl)-N-[[4-(trifluoromethylsulfanyl)phenyl]methyl]ethanamine?
The InChIKey is KQMOIOLBLOUJPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18F3NOS/c1-10(13-3-2-8-19-13)18-9-11-4-6-12(7-5-11)20-14(15,16)17/h4-7,10,13,18H,2-3,8-9H2,1H3.
What are the key properties of 1-(oxolan-2-yl)-N-[[4-(trifluoromethylsulfanyl)phenyl]methyl]ethanamine?
1-(oxolan-2-yl)-N-[[4-(trifluoromethylsulfanyl)phenyl]methyl]ethanamine has a molecular weight of 305.37 g/mol, XLogP of 3.96, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(oxolan-2-yl)-N-[[4-(trifluoromethylsulfanyl)phenyl]methyl]ethanamine is sourced from PubChem (CID 43101228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).