(1R)-3-methyl-1-[6-(1,3-oxazol-5-yl)-1-(2,2,2-trifluoroethyl)benzimidazol-2-yl]butan-1-amine

C17H19F3N4O — CID 118880633

IUPAC(1R)-3-methyl-1-[6-(1,3-oxazol-5-yl)-1-(2,2,2-trifluoroethyl)benzimidazol-2-yl]butan-1-amine
SMILESCC(C)C[C@@H](N)c1nc2ccc(-c3cnco3)cc2n1CC(F)(F)F
InChIInChI=1S/C17H19F3N4O/c1-10(2)5-12(21)16-23-13-4-3-11(15-7-22-9-25-15)6-14(13)24(16)8-17(18,19)20/h3-4,6-7,9-10,12H,5,8,21H2,1-2H3/t12-/m1/s1
InChIKeyDNNXAFXKBWDSRP-GFCCVEGCSA-N
MW352.36 g/mol
LogP4.30
Rot. Bonds5

About (1R)-3-methyl-1-[6-(1,3-oxazol-5-yl)-1-(2,2,2-trifluoroethyl)benzimidazol-2-yl]butan-1-amine

(1R)-3-methyl-1-[6-(1,3-oxazol-5-yl)-1-(2,2,2-trifluoroethyl)benzimidazol-2-yl]butan-1-amine (PubChem CID 118880633) has the molecular formula C17H19F3N4O and a molecular weight of 352.36 g/mol. Its IUPAC name is (1R)-3-methyl-1-[6-(1,3-oxazol-5-yl)-1-(2,2,2-trifluoroethyl)benzimidazol-2-yl]butan-1-amine.

Molecular Properties

Compound Name(1R)-3-methyl-1-[6-(1,3-oxazol-5-yl)-1-(2,2,2-trifluoroethyl)benzimidazol-2-yl]butan-1-amine
PubChem CID118880633
Molecular FormulaC17H19F3N4O
Molecular Weight352.36 g/mol
Exact Mass352.15
IUPAC Name(1R)-3-methyl-1-[6-(1,3-oxazol-5-yl)-1-(2,2,2-trifluoroethyl)benzimidazol-2-yl]butan-1-amine
SMILESCC(C)C[C@@H](N)c1nc2ccc(-c3cnco3)cc2n1CC(F)(F)F
InChIInChI=1S/C17H19F3N4O/c1-10(2)5-12(21)16-23-13-4-3-11(15-7-22-9-25-15)6-14(13)24(16)8-17(18,19)20/h3-4,6-7,9-10,12H,5,8,21H2,1-2H3/t12-/m1/s1
InChIKeyDNNXAFXKBWDSRP-GFCCVEGCSA-N
XLogP4.30
TPSA69.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.36
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (1R)-3-methyl-1-[6-(1,3-oxazol-5-yl)-1-(2,2,2-trifluoroethyl)benzimidazol-2-yl]butan-1-amine?
The IUPAC name of (1R)-3-methyl-1-[6-(1,3-oxazol-5-yl)-1-(2,2,2-trifluoroethyl)benzimidazol-2-yl]butan-1-amine (CID 118880633) is (1R)-3-methyl-1-[6-(1,3-oxazol-5-yl)-1-(2,2,2-trifluoroethyl)benzimidazol-2-yl]butan-1-amine.
What is the SMILES notation for (1R)-3-methyl-1-[6-(1,3-oxazol-5-yl)-1-(2,2,2-trifluoroethyl)benzimidazol-2-yl]butan-1-amine?
The canonical SMILES for (1R)-3-methyl-1-[6-(1,3-oxazol-5-yl)-1-(2,2,2-trifluoroethyl)benzimidazol-2-yl]butan-1-amine is CC(C)C[C@@H](N)c1nc2ccc(-c3cnco3)cc2n1CC(F)(F)F.
What is the InChIKey of (1R)-3-methyl-1-[6-(1,3-oxazol-5-yl)-1-(2,2,2-trifluoroethyl)benzimidazol-2-yl]butan-1-amine?
The InChIKey is DNNXAFXKBWDSRP-GFCCVEGCSA-N. The full InChI is InChI=1S/C17H19F3N4O/c1-10(2)5-12(21)16-23-13-4-3-11(15-7-22-9-25-15)6-14(13)24(16)8-17(18,19)20/h3-4,6-7,9-10,12H,5,8,21H2,1-2H3/t12-/m1/s1.
What are the key properties of (1R)-3-methyl-1-[6-(1,3-oxazol-5-yl)-1-(2,2,2-trifluoroethyl)benzimidazol-2-yl]butan-1-amine?
(1R)-3-methyl-1-[6-(1,3-oxazol-5-yl)-1-(2,2,2-trifluoroethyl)benzimidazol-2-yl]butan-1-amine has a molecular weight of 352.36 g/mol, XLogP of 4.30, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-3-methyl-1-[6-(1,3-oxazol-5-yl)-1-(2,2,2-trifluoroethyl)benzimidazol-2-yl]butan-1-amine is sourced from PubChem (CID 118880633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).