N-[thiolan-2-yl-[3-(trifluoromethyl)phenyl]methyl]propan-1-amine

C15H20F3NS — CID 80626433

IUPACN-[thiolan-2-yl-[3-(trifluoromethyl)phenyl]methyl]propan-1-amine
SMILESCCCNC(c1cccc(C(F)(F)F)c1)C1CCCS1
InChIInChI=1S/C15H20F3NS/c1-2-8-19-14(13-7-4-9-20-13)11-5-3-6-12(10-11)15(16,17)18/h3,5-6,10,13-14,19H,2,4,7-9H2,1H3
InChIKeyKPMVVLZMZHNVRY-UHFFFAOYSA-N
MW303.39 g/mol
LogP4.64
Rot. Bonds5

About N-[thiolan-2-yl-[3-(trifluoromethyl)phenyl]methyl]propan-1-amine

N-[thiolan-2-yl-[3-(trifluoromethyl)phenyl]methyl]propan-1-amine (PubChem CID 80626433) has the molecular formula C15H20F3NS and a molecular weight of 303.39 g/mol. Its IUPAC name is N-[thiolan-2-yl-[3-(trifluoromethyl)phenyl]methyl]propan-1-amine.

Molecular Properties

Compound NameN-[thiolan-2-yl-[3-(trifluoromethyl)phenyl]methyl]propan-1-amine
PubChem CID80626433
Molecular FormulaC15H20F3NS
Molecular Weight303.39 g/mol
Exact Mass303.13
IUPAC NameN-[thiolan-2-yl-[3-(trifluoromethyl)phenyl]methyl]propan-1-amine
SMILESCCCNC(c1cccc(C(F)(F)F)c1)C1CCCS1
InChIInChI=1S/C15H20F3NS/c1-2-8-19-14(13-7-4-9-20-13)11-5-3-6-12(10-11)15(16,17)18/h3,5-6,10,13-14,19H,2,4,7-9H2,1H3
InChIKeyKPMVVLZMZHNVRY-UHFFFAOYSA-N
XLogP4.64
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 ≤ 54.64
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-[6-bicyclo[3.1.0]hexanyl-[3-(trifluoromethyl)phenyl]methyl]propan-1-amine
CID 115850627
N-[(4-tert-butylphenyl)-(thiolan-2-yl)methyl]propan-1-amine
CID 80626646
N-[thiolan-2-yl-[4-(trifluoromethyl)phenyl]methyl]ethanamine
CID 80626863
N-[(3,5-dimethylphenyl)-(thiolan-2-yl)methyl]propan-1-amine
CID 80626640
N-[(3-fluoro-5-methylphenyl)-(thiolan-2-yl)methyl]propan-1-amine
CID 80627878
N-[furan-3-yl(thiolan-2-yl)methyl]propan-1-amine
CID 80627639
N-(thiolan-2-ylmethyl)-1-[3-(trifluoromethyl)phenyl]ethanamine
CID 80584198
N-[naphthalen-1-yl(thiolan-2-yl)methyl]propan-1-amine
CID 80627227
N-[thiolan-2-yl-[2-(trifluoromethyl)-1,3-thiazol-5-yl]methyl]propan-1-amine
CID 106783552
N-[2-cyclopentyl-2-[3-(trifluoromethyl)phenyl]ethyl]propan-1-amine
CID 82925286
N-[(2,4-difluorophenyl)-(thiolan-2-yl)methyl]propan-1-amine
CID 80627749

Frequently Asked Questions

What is the IUPAC name of N-[thiolan-2-yl-[3-(trifluoromethyl)phenyl]methyl]propan-1-amine?
The IUPAC name of N-[thiolan-2-yl-[3-(trifluoromethyl)phenyl]methyl]propan-1-amine (CID 80626433) is N-[thiolan-2-yl-[3-(trifluoromethyl)phenyl]methyl]propan-1-amine.
What is the SMILES notation for N-[thiolan-2-yl-[3-(trifluoromethyl)phenyl]methyl]propan-1-amine?
The canonical SMILES for N-[thiolan-2-yl-[3-(trifluoromethyl)phenyl]methyl]propan-1-amine is CCCNC(c1cccc(C(F)(F)F)c1)C1CCCS1.
What is the InChIKey of N-[thiolan-2-yl-[3-(trifluoromethyl)phenyl]methyl]propan-1-amine?
The InChIKey is KPMVVLZMZHNVRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20F3NS/c1-2-8-19-14(13-7-4-9-20-13)11-5-3-6-12(10-11)15(16,17)18/h3,5-6,10,13-14,19H,2,4,7-9H2,1H3.
What are the key properties of N-[thiolan-2-yl-[3-(trifluoromethyl)phenyl]methyl]propan-1-amine?
N-[thiolan-2-yl-[3-(trifluoromethyl)phenyl]methyl]propan-1-amine has a molecular weight of 303.39 g/mol, XLogP of 4.64, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[thiolan-2-yl-[3-(trifluoromethyl)phenyl]methyl]propan-1-amine is sourced from PubChem (CID 80626433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).