2-(1-methylimidazol-2-yl)sulfanyl-N-(2,2,2-trifluoroethyl)propan-1-amine

C9H14F3N3S — CID 62578970

IUPAC2-(1-methylimidazol-2-yl)sulfanyl-N-(2,2,2-trifluoroethyl)propan-1-amine
SMILESCC(CNCC(F)(F)F)Sc1nccn1C
InChIInChI=1S/C9H14F3N3S/c1-7(5-13-6-9(10,11)12)16-8-14-3-4-15(8)2/h3-4,7,13H,5-6H2,1-2H3
InChIKeyBHZSPXHYMQRDIN-UHFFFAOYSA-N
MW253.29 g/mol
LogP2.05
Rot. Bonds5

About 2-(1-methylimidazol-2-yl)sulfanyl-N-(2,2,2-trifluoroethyl)propan-1-amine

2-(1-methylimidazol-2-yl)sulfanyl-N-(2,2,2-trifluoroethyl)propan-1-amine (PubChem CID 62578970) has the molecular formula C9H14F3N3S and a molecular weight of 253.29 g/mol. Its IUPAC name is 2-(1-methylimidazol-2-yl)sulfanyl-N-(2,2,2-trifluoroethyl)propan-1-amine.

Molecular Properties

Compound Name2-(1-methylimidazol-2-yl)sulfanyl-N-(2,2,2-trifluoroethyl)propan-1-amine
PubChem CID62578970
Molecular FormulaC9H14F3N3S
Molecular Weight253.29 g/mol
Exact Mass253.09
IUPAC Name2-(1-methylimidazol-2-yl)sulfanyl-N-(2,2,2-trifluoroethyl)propan-1-amine
SMILESCC(CNCC(F)(F)F)Sc1nccn1C
InChIInChI=1S/C9H14F3N3S/c1-7(5-13-6-9(10,11)12)16-8-14-3-4-15(8)2/h3-4,7,13H,5-6H2,1-2H3
InChIKeyBHZSPXHYMQRDIN-UHFFFAOYSA-N
XLogP2.05
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.29
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(1-methylimidazol-2-yl)sulfanyl-N-(2,2,2-trifluoroethyl)propan-1-amine?
The IUPAC name of 2-(1-methylimidazol-2-yl)sulfanyl-N-(2,2,2-trifluoroethyl)propan-1-amine (CID 62578970) is 2-(1-methylimidazol-2-yl)sulfanyl-N-(2,2,2-trifluoroethyl)propan-1-amine.
What is the SMILES notation for 2-(1-methylimidazol-2-yl)sulfanyl-N-(2,2,2-trifluoroethyl)propan-1-amine?
The canonical SMILES for 2-(1-methylimidazol-2-yl)sulfanyl-N-(2,2,2-trifluoroethyl)propan-1-amine is CC(CNCC(F)(F)F)Sc1nccn1C.
What is the InChIKey of 2-(1-methylimidazol-2-yl)sulfanyl-N-(2,2,2-trifluoroethyl)propan-1-amine?
The InChIKey is BHZSPXHYMQRDIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14F3N3S/c1-7(5-13-6-9(10,11)12)16-8-14-3-4-15(8)2/h3-4,7,13H,5-6H2,1-2H3.
What are the key properties of 2-(1-methylimidazol-2-yl)sulfanyl-N-(2,2,2-trifluoroethyl)propan-1-amine?
2-(1-methylimidazol-2-yl)sulfanyl-N-(2,2,2-trifluoroethyl)propan-1-amine has a molecular weight of 253.29 g/mol, XLogP of 2.05, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-methylimidazol-2-yl)sulfanyl-N-(2,2,2-trifluoroethyl)propan-1-amine is sourced from PubChem (CID 62578970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).