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

C14H18F3NS — CID 80626863

IUPACN-[thiolan-2-yl-[4-(trifluoromethyl)phenyl]methyl]ethanamine
SMILESCCNC(c1ccc(C(F)(F)F)cc1)C1CCCS1
InChIInChI=1S/C14H18F3NS/c1-2-18-13(12-4-3-9-19-12)10-5-7-11(8-6-10)14(15,16)17/h5-8,12-13,18H,2-4,9H2,1H3
InChIKeyWFGSSWLDSFLTSX-UHFFFAOYSA-N
MW289.37 g/mol
LogP4.25
Rot. Bonds4

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

N-[thiolan-2-yl-[4-(trifluoromethyl)phenyl]methyl]ethanamine (PubChem CID 80626863) has the molecular formula C14H18F3NS and a molecular weight of 289.37 g/mol. Its IUPAC name is N-[thiolan-2-yl-[4-(trifluoromethyl)phenyl]methyl]ethanamine.

Molecular Properties

Compound NameN-[thiolan-2-yl-[4-(trifluoromethyl)phenyl]methyl]ethanamine
PubChem CID80626863
Molecular FormulaC14H18F3NS
Molecular Weight289.37 g/mol
Exact Mass289.11
IUPAC NameN-[thiolan-2-yl-[4-(trifluoromethyl)phenyl]methyl]ethanamine
SMILESCCNC(c1ccc(C(F)(F)F)cc1)C1CCCS1
InChIInChI=1S/C14H18F3NS/c1-2-18-13(12-4-3-9-19-12)10-5-7-11(8-6-10)14(15,16)17/h5-8,12-13,18H,2-4,9H2,1H3
InChIKeyWFGSSWLDSFLTSX-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-[thian-2-yl-[4-(trifluoromethyl)phenyl]methyl]propan-1-amine
CID 80626465
N-ethyl-1-(thiolan-2-yl)-2-[4-(trifluoromethyl)phenyl]ethanamine
CID 80622626
N-[(4-tert-butylphenyl)-(thiolan-2-yl)methyl]propan-1-amine
CID 80626646
N-[(4-fluoro-3-methylphenyl)-(thiolan-2-yl)methyl]ethanamine
CID 80622510
N-[thiolan-2-yl(thiophen-3-yl)methyl]ethanamine
CID 80626981
N-[thiolan-2-yl-[3-(trifluoromethyl)phenyl]methyl]propan-1-amine
CID 80626433
thiolan-2-yl-[4-(trifluoromethyl)phenyl]methanamine
CID 80622365
N-[thiolan-2-yl(thiophen-2-yl)methyl]ethanamine
CID 80626522
N-[thiolan-2-yl-(2,3,4-trifluorophenyl)methyl]ethanamine
CID 80622741
N-[(2-methylphenyl)-(thiolan-2-yl)methyl]ethanamine
CID 80622267
N-[quinolin-7-yl(thiolan-2-yl)methyl]ethanamine
CID 81224734
N-[(2-chlorophenyl)-(thiolan-2-yl)methyl]ethanamine
CID 80627512

Frequently Asked Questions

What is the IUPAC name of N-[thiolan-2-yl-[4-(trifluoromethyl)phenyl]methyl]ethanamine?
The IUPAC name of N-[thiolan-2-yl-[4-(trifluoromethyl)phenyl]methyl]ethanamine (CID 80626863) is N-[thiolan-2-yl-[4-(trifluoromethyl)phenyl]methyl]ethanamine.
What is the SMILES notation for N-[thiolan-2-yl-[4-(trifluoromethyl)phenyl]methyl]ethanamine?
The canonical SMILES for N-[thiolan-2-yl-[4-(trifluoromethyl)phenyl]methyl]ethanamine is CCNC(c1ccc(C(F)(F)F)cc1)C1CCCS1.
What is the InChIKey of N-[thiolan-2-yl-[4-(trifluoromethyl)phenyl]methyl]ethanamine?
The InChIKey is WFGSSWLDSFLTSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18F3NS/c1-2-18-13(12-4-3-9-19-12)10-5-7-11(8-6-10)14(15,16)17/h5-8,12-13,18H,2-4,9H2,1H3.
What are the key properties of N-[thiolan-2-yl-[4-(trifluoromethyl)phenyl]methyl]ethanamine?
N-[thiolan-2-yl-[4-(trifluoromethyl)phenyl]methyl]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-yl-[4-(trifluoromethyl)phenyl]methyl]ethanamine is sourced from PubChem (CID 80626863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).