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

C15H20F3NOS — CID 105145863

IUPACN-[thiolan-3-yl-[3-(trifluoromethoxy)phenyl]methyl]propan-1-amine
SMILESCCCNC(c1cccc(OC(F)(F)F)c1)C1CCSC1
InChIInChI=1S/C15H20F3NOS/c1-2-7-19-14(12-6-8-21-10-12)11-4-3-5-13(9-11)20-15(16,17)18/h3-5,9,12,14,19H,2,6-8,10H2,1H3
InChIKeyXWVDKKPMWLFPBF-UHFFFAOYSA-N
MW319.39 g/mol
LogP4.38
Rot. Bonds6

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

N-[thiolan-3-yl-[3-(trifluoromethoxy)phenyl]methyl]propan-1-amine (PubChem CID 105145863) has the molecular formula C15H20F3NOS and a molecular weight of 319.39 g/mol. Its IUPAC name is N-[thiolan-3-yl-[3-(trifluoromethoxy)phenyl]methyl]propan-1-amine.

Molecular Properties

Compound NameN-[thiolan-3-yl-[3-(trifluoromethoxy)phenyl]methyl]propan-1-amine
PubChem CID105145863
Molecular FormulaC15H20F3NOS
Molecular Weight319.39 g/mol
Exact Mass319.12
IUPAC NameN-[thiolan-3-yl-[3-(trifluoromethoxy)phenyl]methyl]propan-1-amine
SMILESCCCNC(c1cccc(OC(F)(F)F)c1)C1CCSC1
InChIInChI=1S/C15H20F3NOS/c1-2-7-19-14(12-6-8-21-10-12)11-4-3-5-13(9-11)20-15(16,17)18/h3-5,9,12,14,19H,2,6-8,10H2,1H3
InChIKeyXWVDKKPMWLFPBF-UHFFFAOYSA-N
XLogP4.38
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.39
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(3-ethylphenyl)-(thiolan-3-yl)methyl]propan-1-amine
CID 105171150
N-[[3-(2-methylpropyl)phenyl]-(thiolan-3-yl)methyl]propan-1-amine
CID 105188104
N-[[3-fluoro-4-(trifluoromethyl)phenyl]-(thiolan-3-yl)methyl]propan-1-amine
CID 107291699
N-[2,2-difluoro-1-[3-(trifluoromethoxy)phenyl]ethyl]propan-1-amine
CID 103516612
N-[cyclopropyl-(3-fluorophenyl)methyl]propan-1-amine
CID 60818901
N-[thiophen-3-yl-[3-(trifluoromethoxy)phenyl]methyl]propan-1-amine
CID 62916199
N-[cyclopentyl-(3-propoxyphenyl)methyl]propan-1-amine
CID 115778492
N-[(2-methylcyclopropyl)-[3-(trifluoromethoxy)phenyl]methyl]ethanamine
CID 65419758
N-[cyclobutyl-(3-propoxyphenyl)methyl]propan-1-amine
CID 105049374
N-[thiolan-3-yl-[4-(trifluoromethyl)-3-pyridinyl]methyl]propan-1-amine
CID 102709683
N-[(2-methylphenyl)-(thiolan-3-yl)methyl]propan-1-amine
CID 105094654
(R)-cyclopropyl-[3-(trifluoromethoxy)phenyl]methanamine;hydrochloride
CID 171210195

Frequently Asked Questions

What is the IUPAC name of N-[thiolan-3-yl-[3-(trifluoromethoxy)phenyl]methyl]propan-1-amine?
The IUPAC name of N-[thiolan-3-yl-[3-(trifluoromethoxy)phenyl]methyl]propan-1-amine (CID 105145863) is N-[thiolan-3-yl-[3-(trifluoromethoxy)phenyl]methyl]propan-1-amine.
What is the SMILES notation for N-[thiolan-3-yl-[3-(trifluoromethoxy)phenyl]methyl]propan-1-amine?
The canonical SMILES for N-[thiolan-3-yl-[3-(trifluoromethoxy)phenyl]methyl]propan-1-amine is CCCNC(c1cccc(OC(F)(F)F)c1)C1CCSC1.
What is the InChIKey of N-[thiolan-3-yl-[3-(trifluoromethoxy)phenyl]methyl]propan-1-amine?
The InChIKey is XWVDKKPMWLFPBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20F3NOS/c1-2-7-19-14(12-6-8-21-10-12)11-4-3-5-13(9-11)20-15(16,17)18/h3-5,9,12,14,19H,2,6-8,10H2,1H3.
What are the key properties of N-[thiolan-3-yl-[3-(trifluoromethoxy)phenyl]methyl]propan-1-amine?
N-[thiolan-3-yl-[3-(trifluoromethoxy)phenyl]methyl]propan-1-amine has a molecular weight of 319.39 g/mol, XLogP of 4.38, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[thiolan-3-yl-[3-(trifluoromethoxy)phenyl]methyl]propan-1-amine is sourced from PubChem (CID 105145863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).