N-methyl-3-phenyl-3-[4-(trifluoromethyl)phenyl]sulfanylpropan-1-amine

C17H18F3NS — CID 11834825

IUPACN-methyl-3-phenyl-3-[4-(trifluoromethyl)phenyl]sulfanylpropan-1-amine
SMILESCNCCC(Sc1ccc(C(F)(F)F)cc1)c1ccccc1
InChIInChI=1S/C17H18F3NS/c1-21-12-11-16(13-5-3-2-4-6-13)22-15-9-7-14(8-10-15)17(18,19)20/h2-10,16,21H,11-12H2,1H3
InChIKeyFNDOIOWNVFFQBG-UHFFFAOYSA-N
MW325.40 g/mol
LogP5.15
Rot. Bonds6

About N-methyl-3-phenyl-3-[4-(trifluoromethyl)phenyl]sulfanylpropan-1-amine

N-methyl-3-phenyl-3-[4-(trifluoromethyl)phenyl]sulfanylpropan-1-amine (PubChem CID 11834825) has the molecular formula C17H18F3NS and a molecular weight of 325.40 g/mol. Its IUPAC name is N-methyl-3-phenyl-3-[4-(trifluoromethyl)phenyl]sulfanylpropan-1-amine.

Molecular Properties

Compound NameN-methyl-3-phenyl-3-[4-(trifluoromethyl)phenyl]sulfanylpropan-1-amine
PubChem CID11834825
Molecular FormulaC17H18F3NS
Molecular Weight325.40 g/mol
Exact Mass325.11
IUPAC NameN-methyl-3-phenyl-3-[4-(trifluoromethyl)phenyl]sulfanylpropan-1-amine
SMILESCNCCC(Sc1ccc(C(F)(F)F)cc1)c1ccccc1
InChIInChI=1S/C17H18F3NS/c1-21-12-11-16(13-5-3-2-4-6-13)22-15-9-7-14(8-10-15)17(18,19)20/h2-10,16,21H,11-12H2,1H3
InChIKeyFNDOIOWNVFFQBG-UHFFFAOYSA-N
XLogP5.15
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500325.40
LogP ≤ 55.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-methyl-3-phenyl-3-[4-(trifluoromethyl)phenyl]sulfanylpropan-1-amine?
The IUPAC name of N-methyl-3-phenyl-3-[4-(trifluoromethyl)phenyl]sulfanylpropan-1-amine (CID 11834825) is N-methyl-3-phenyl-3-[4-(trifluoromethyl)phenyl]sulfanylpropan-1-amine.
What is the SMILES notation for N-methyl-3-phenyl-3-[4-(trifluoromethyl)phenyl]sulfanylpropan-1-amine?
The canonical SMILES for N-methyl-3-phenyl-3-[4-(trifluoromethyl)phenyl]sulfanylpropan-1-amine is CNCCC(Sc1ccc(C(F)(F)F)cc1)c1ccccc1.
What is the InChIKey of N-methyl-3-phenyl-3-[4-(trifluoromethyl)phenyl]sulfanylpropan-1-amine?
The InChIKey is FNDOIOWNVFFQBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18F3NS/c1-21-12-11-16(13-5-3-2-4-6-13)22-15-9-7-14(8-10-15)17(18,19)20/h2-10,16,21H,11-12H2,1H3.
What are the key properties of N-methyl-3-phenyl-3-[4-(trifluoromethyl)phenyl]sulfanylpropan-1-amine?
N-methyl-3-phenyl-3-[4-(trifluoromethyl)phenyl]sulfanylpropan-1-amine has a molecular weight of 325.40 g/mol, XLogP of 5.15, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-3-phenyl-3-[4-(trifluoromethyl)phenyl]sulfanylpropan-1-amine is sourced from PubChem (CID 11834825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).