4,4,4-trifluoro-1-[6-(1,3-oxazol-5-yl)-1H-benzimidazol-2-yl]-3-(trifluoromethyl)butan-1-amine

C15H12F6N4O — CID 118880563

IUPAC4,4,4-trifluoro-1-[6-(1,3-oxazol-5-yl)-1H-benzimidazol-2-yl]-3-(trifluoromethyl)butan-1-amine
SMILESNC(CC(C(F)(F)F)C(F)(F)F)c1nc2ccc(-c3cnco3)cc2[nH]1
InChIInChI=1S/C15H12F6N4O/c16-14(17,18)12(15(19,20)21)4-8(22)13-24-9-2-1-7(3-10(9)25-13)11-5-23-6-26-11/h1-3,5-6,8,12H,4,22H2,(H,24,25)
InChIKeyMOZFKIPQJITTSH-UHFFFAOYSA-N
MW378.28 g/mol
LogP4.35
Rot. Bonds4

About 4,4,4-trifluoro-1-[6-(1,3-oxazol-5-yl)-1H-benzimidazol-2-yl]-3-(trifluoromethyl)butan-1-amine

4,4,4-trifluoro-1-[6-(1,3-oxazol-5-yl)-1H-benzimidazol-2-yl]-3-(trifluoromethyl)butan-1-amine (PubChem CID 118880563) has the molecular formula C15H12F6N4O and a molecular weight of 378.28 g/mol. Its IUPAC name is 4,4,4-trifluoro-1-[6-(1,3-oxazol-5-yl)-1H-benzimidazol-2-yl]-3-(trifluoromethyl)butan-1-amine.

Molecular Properties

Compound Name4,4,4-trifluoro-1-[6-(1,3-oxazol-5-yl)-1H-benzimidazol-2-yl]-3-(trifluoromethyl)butan-1-amine
PubChem CID118880563
Molecular FormulaC15H12F6N4O
Molecular Weight378.28 g/mol
Exact Mass378.09
IUPAC Name4,4,4-trifluoro-1-[6-(1,3-oxazol-5-yl)-1H-benzimidazol-2-yl]-3-(trifluoromethyl)butan-1-amine
SMILESNC(CC(C(F)(F)F)C(F)(F)F)c1nc2ccc(-c3cnco3)cc2[nH]1
InChIInChI=1S/C15H12F6N4O/c16-14(17,18)12(15(19,20)21)4-8(22)13-24-9-2-1-7(3-10(9)25-13)11-5-23-6-26-11/h1-3,5-6,8,12H,4,22H2,(H,24,25)
InChIKeyMOZFKIPQJITTSH-UHFFFAOYSA-N
XLogP4.35
TPSA80.73 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.28
LogP ≤ 54.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4,4,4-trifluoro-1-[6-(1,3-oxazol-5-yl)-1H-benzimidazol-2-yl]-3-(trifluoromethyl)butan-1-amine?
The IUPAC name of 4,4,4-trifluoro-1-[6-(1,3-oxazol-5-yl)-1H-benzimidazol-2-yl]-3-(trifluoromethyl)butan-1-amine (CID 118880563) is 4,4,4-trifluoro-1-[6-(1,3-oxazol-5-yl)-1H-benzimidazol-2-yl]-3-(trifluoromethyl)butan-1-amine.
What is the SMILES notation for 4,4,4-trifluoro-1-[6-(1,3-oxazol-5-yl)-1H-benzimidazol-2-yl]-3-(trifluoromethyl)butan-1-amine?
The canonical SMILES for 4,4,4-trifluoro-1-[6-(1,3-oxazol-5-yl)-1H-benzimidazol-2-yl]-3-(trifluoromethyl)butan-1-amine is NC(CC(C(F)(F)F)C(F)(F)F)c1nc2ccc(-c3cnco3)cc2[nH]1.
What is the InChIKey of 4,4,4-trifluoro-1-[6-(1,3-oxazol-5-yl)-1H-benzimidazol-2-yl]-3-(trifluoromethyl)butan-1-amine?
The InChIKey is MOZFKIPQJITTSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12F6N4O/c16-14(17,18)12(15(19,20)21)4-8(22)13-24-9-2-1-7(3-10(9)25-13)11-5-23-6-26-11/h1-3,5-6,8,12H,4,22H2,(H,24,25).
What are the key properties of 4,4,4-trifluoro-1-[6-(1,3-oxazol-5-yl)-1H-benzimidazol-2-yl]-3-(trifluoromethyl)butan-1-amine?
4,4,4-trifluoro-1-[6-(1,3-oxazol-5-yl)-1H-benzimidazol-2-yl]-3-(trifluoromethyl)butan-1-amine has a molecular weight of 378.28 g/mol, XLogP of 4.35, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,4-trifluoro-1-[6-(1,3-oxazol-5-yl)-1H-benzimidazol-2-yl]-3-(trifluoromethyl)butan-1-amine is sourced from PubChem (CID 118880563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).