2-(1H-imidazol-5-yl)-N-methyl-3-[4-(trifluoromethyl)phenyl]sulfanylpropan-1-amine

C14H16F3N3S — CID 46930924

IUPAC2-(1H-imidazol-5-yl)-N-methyl-3-[4-(trifluoromethyl)phenyl]sulfanylpropan-1-amine
SMILESCNCC(CSc1ccc(C(F)(F)F)cc1)c1cnc[nH]1
InChIInChI=1S/C14H16F3N3S/c1-18-6-10(13-7-19-9-20-13)8-21-12-4-2-11(3-5-12)14(15,16)17/h2-5,7,9-10,18H,6,8H2,1H3,(H,19,20)
InChIKeyMJFULYPEKJAFJK-UHFFFAOYSA-N
MW315.36 g/mol
LogP3.52
Rot. Bonds6

About 2-(1H-imidazol-5-yl)-N-methyl-3-[4-(trifluoromethyl)phenyl]sulfanylpropan-1-amine

2-(1H-imidazol-5-yl)-N-methyl-3-[4-(trifluoromethyl)phenyl]sulfanylpropan-1-amine (PubChem CID 46930924) has the molecular formula C14H16F3N3S and a molecular weight of 315.36 g/mol. Its IUPAC name is 2-(1H-imidazol-5-yl)-N-methyl-3-[4-(trifluoromethyl)phenyl]sulfanylpropan-1-amine.

Molecular Properties

Compound Name2-(1H-imidazol-5-yl)-N-methyl-3-[4-(trifluoromethyl)phenyl]sulfanylpropan-1-amine
PubChem CID46930924
Molecular FormulaC14H16F3N3S
Molecular Weight315.36 g/mol
Exact Mass315.10
IUPAC Name2-(1H-imidazol-5-yl)-N-methyl-3-[4-(trifluoromethyl)phenyl]sulfanylpropan-1-amine
SMILESCNCC(CSc1ccc(C(F)(F)F)cc1)c1cnc[nH]1
InChIInChI=1S/C14H16F3N3S/c1-18-6-10(13-7-19-9-20-13)8-21-12-4-2-11(3-5-12)14(15,16)17/h2-5,7,9-10,18H,6,8H2,1H3,(H,19,20)
InChIKeyMJFULYPEKJAFJK-UHFFFAOYSA-N
XLogP3.52
TPSA40.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.36
LogP ≤ 53.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(1H-imidazol-5-yl)-N-methyl-3-[4-(trifluoromethyl)phenyl]sulfanylpropan-1-amine?
The IUPAC name of 2-(1H-imidazol-5-yl)-N-methyl-3-[4-(trifluoromethyl)phenyl]sulfanylpropan-1-amine (CID 46930924) is 2-(1H-imidazol-5-yl)-N-methyl-3-[4-(trifluoromethyl)phenyl]sulfanylpropan-1-amine.
What is the SMILES notation for 2-(1H-imidazol-5-yl)-N-methyl-3-[4-(trifluoromethyl)phenyl]sulfanylpropan-1-amine?
The canonical SMILES for 2-(1H-imidazol-5-yl)-N-methyl-3-[4-(trifluoromethyl)phenyl]sulfanylpropan-1-amine is CNCC(CSc1ccc(C(F)(F)F)cc1)c1cnc[nH]1.
What is the InChIKey of 2-(1H-imidazol-5-yl)-N-methyl-3-[4-(trifluoromethyl)phenyl]sulfanylpropan-1-amine?
The InChIKey is MJFULYPEKJAFJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16F3N3S/c1-18-6-10(13-7-19-9-20-13)8-21-12-4-2-11(3-5-12)14(15,16)17/h2-5,7,9-10,18H,6,8H2,1H3,(H,19,20).
What are the key properties of 2-(1H-imidazol-5-yl)-N-methyl-3-[4-(trifluoromethyl)phenyl]sulfanylpropan-1-amine?
2-(1H-imidazol-5-yl)-N-methyl-3-[4-(trifluoromethyl)phenyl]sulfanylpropan-1-amine has a molecular weight of 315.36 g/mol, XLogP of 3.52, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1H-imidazol-5-yl)-N-methyl-3-[4-(trifluoromethyl)phenyl]sulfanylpropan-1-amine is sourced from PubChem (CID 46930924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).