1-(1-methylbenzimidazol-2-yl)-3-(2,2,2-trifluoroethylamino)propan-2-one

C13H14F3N3O — CID 116588576

IUPAC1-(1-methylbenzimidazol-2-yl)-3-(2,2,2-trifluoroethylamino)propan-2-one
SMILESCn1c(CC(=O)CNCC(F)(F)F)nc2ccccc21
InChIInChI=1S/C13H14F3N3O/c1-19-11-5-3-2-4-10(11)18-12(19)6-9(20)7-17-8-13(14,15)16/h2-5,17H,6-8H2,1H3
InChIKeyYTHCHJZZFHYDIA-UHFFFAOYSA-N
MW285.27 g/mol
LogP1.84
Rot. Bonds5

About 1-(1-methylbenzimidazol-2-yl)-3-(2,2,2-trifluoroethylamino)propan-2-one

1-(1-methylbenzimidazol-2-yl)-3-(2,2,2-trifluoroethylamino)propan-2-one (PubChem CID 116588576) has the molecular formula C13H14F3N3O and a molecular weight of 285.27 g/mol. Its IUPAC name is 1-(1-methylbenzimidazol-2-yl)-3-(2,2,2-trifluoroethylamino)propan-2-one.

Molecular Properties

Compound Name1-(1-methylbenzimidazol-2-yl)-3-(2,2,2-trifluoroethylamino)propan-2-one
PubChem CID116588576
Molecular FormulaC13H14F3N3O
Molecular Weight285.27 g/mol
Exact Mass285.11
IUPAC Name1-(1-methylbenzimidazol-2-yl)-3-(2,2,2-trifluoroethylamino)propan-2-one
SMILESCn1c(CC(=O)CNCC(F)(F)F)nc2ccccc21
InChIInChI=1S/C13H14F3N3O/c1-19-11-5-3-2-4-10(11)18-12(19)6-9(20)7-17-8-13(14,15)16/h2-5,17H,6-8H2,1H3
InChIKeyYTHCHJZZFHYDIA-UHFFFAOYSA-N
XLogP1.84
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.27
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

6-(1-methylbenzimidazol-2-yl)-5-oxohexanoic acid
CID 58580438
1-(1-methylbenzimidazol-2-yl)-3-(2-methylphenyl)propan-2-one
CID 79755659
4,5,5-trimethyl-1-(1-methylbenzimidazol-2-yl)hexan-2-one
CID 115782482
potassium 6-(1-methylbenzimidazol-2-yl)-5-oxohexanoate
CID 58580442
1-(1-methylbenzimidazol-2-yl)-3-propan-2-ylsulfanylpropan-2-one
CID 79754011
1-ethoxy-3-(1-methylbenzimidazol-2-yl)propan-2-one
CID 79754349
1-cycloheptyl-3-(1-methylbenzimidazol-2-yl)propan-2-one
CID 115782360
1-(ethylamino)-3-(1-ethylbenzimidazol-2-yl)propan-2-one
CID 116562664
1-(4-bromophenyl)-3-(1-methylbenzimidazol-2-yl)propan-2-one
CID 79755509
1-(1-methylbenzimidazol-2-yl)-3-pyridin-2-ylpropan-2-one
CID 79753774
1-(1-ethylbenzimidazol-2-yl)-3-(propylamino)propan-2-one
CID 116562942
1-(3-ethoxycyclobutyl)-3-(1-methylbenzimidazol-2-yl)propan-2-one
CID 103167962

Frequently Asked Questions

What is the IUPAC name of 1-(1-methylbenzimidazol-2-yl)-3-(2,2,2-trifluoroethylamino)propan-2-one?
The IUPAC name of 1-(1-methylbenzimidazol-2-yl)-3-(2,2,2-trifluoroethylamino)propan-2-one (CID 116588576) is 1-(1-methylbenzimidazol-2-yl)-3-(2,2,2-trifluoroethylamino)propan-2-one.
What is the SMILES notation for 1-(1-methylbenzimidazol-2-yl)-3-(2,2,2-trifluoroethylamino)propan-2-one?
The canonical SMILES for 1-(1-methylbenzimidazol-2-yl)-3-(2,2,2-trifluoroethylamino)propan-2-one is Cn1c(CC(=O)CNCC(F)(F)F)nc2ccccc21.
What is the InChIKey of 1-(1-methylbenzimidazol-2-yl)-3-(2,2,2-trifluoroethylamino)propan-2-one?
The InChIKey is YTHCHJZZFHYDIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F3N3O/c1-19-11-5-3-2-4-10(11)18-12(19)6-9(20)7-17-8-13(14,15)16/h2-5,17H,6-8H2,1H3.
What are the key properties of 1-(1-methylbenzimidazol-2-yl)-3-(2,2,2-trifluoroethylamino)propan-2-one?
1-(1-methylbenzimidazol-2-yl)-3-(2,2,2-trifluoroethylamino)propan-2-one has a molecular weight of 285.27 g/mol, XLogP of 1.84, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-methylbenzimidazol-2-yl)-3-(2,2,2-trifluoroethylamino)propan-2-one is sourced from PubChem (CID 116588576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).