2-[3-fluoro-5-(trifluoromethyl)phenyl]-3H-benzimidazol-5-amine;2-[2-[3-fluoro-5-(trifluoromethyl)phenyl]-3H-benzimidazol-5-yl]-1-(5-methyl-1,2-oxazol-4-yl)ethanone;5-methyl-1,2-oxazole-4-carbonyl chloride

C39H26ClF8N7O4 — CID 167668970

IUPAC2-[3-fluoro-5-(trifluoromethyl)phenyl]-3H-benzimidazol-5-amine;2-[2-[3-fluoro-5-(trifluoromethyl)phenyl]-3H-benzimidazol-5-yl]-1-(5-methyl-1,2-oxazol-4-yl)ethanone;5-methyl-1,2-oxazole-4-carbonyl chloride
SMILESCc1oncc1C(=O)Cc1ccc2nc(-c3cc(F)cc(C(F)(F)F)c3)[nH]c2c1.Cc1oncc1C(=O)Cl.Nc1ccc2nc(-c3cc(F)cc(C(F)(F)F)c3)[nH]c2c1
InChIInChI=1S/C20H13F4N3O2.C14H9F4N3.C5H4ClNO2/c1-10-15(9-25-29-10)18(28)5-11-2-3-16-17(4-11)27-19(26-16)12-6-13(20(22,23)24)8-14(21)7-12;15-9-4-7(3-8(5-9)14(16,17)18)13-20-11-2-1-10(19)6-12(11)21-13;1-3-4(5(6)8)2-7-9-3/h2-4,6-9H,5H2,1H3,(H,26,27);1-6H,19H2,(H,20,21);2H,1H3
InChIKeyTUWFMUANSSQQHL-UHFFFAOYSA-N
MW844.12 g/mol
LogP10.44
Rot. Bonds6

About 2-[3-fluoro-5-(trifluoromethyl)phenyl]-3H-benzimidazol-5-amine;2-[2-[3-fluoro-5-(trifluoromethyl)phenyl]-3H-benzimidazol-5-yl]-1-(5-methyl-1,2-oxazol-4-yl)ethanone;5-methyl-1,2-oxazole-4-carbonyl chloride

2-[3-fluoro-5-(trifluoromethyl)phenyl]-3H-benzimidazol-5-amine;2-[2-[3-fluoro-5-(trifluoromethyl)phenyl]-3H-benzimidazol-5-yl]-1-(5-methyl-1,2-oxazol-4-yl)ethanone;5-methyl-1,2-oxazole-4-carbonyl chloride (PubChem CID 167668970) has the molecular formula C39H26ClF8N7O4 and a molecular weight of 844.12 g/mol. Its IUPAC name is 2-[3-fluoro-5-(trifluoromethyl)phenyl]-3H-benzimidazol-5-amine;2-[2-[3-fluoro-5-(trifluoromethyl)phenyl]-3H-benzimidazol-5-yl]-1-(5-methyl-1,2-oxazol-4-yl)ethanone;5-methyl-1,2-oxazole-4-carbonyl chloride.

Molecular Properties

Compound Name2-[3-fluoro-5-(trifluoromethyl)phenyl]-3H-benzimidazol-5-amine;2-[2-[3-fluoro-5-(trifluoromethyl)phenyl]-3H-benzimidazol-5-yl]-1-(5-methyl-1,2-oxazol-4-yl)ethanone;5-methyl-1,2-oxazole-4-carbonyl chloride
PubChem CID167668970
Molecular FormulaC39H26ClF8N7O4
Molecular Weight844.12 g/mol
Exact Mass843.16
IUPAC Name2-[3-fluoro-5-(trifluoromethyl)phenyl]-3H-benzimidazol-5-amine;2-[2-[3-fluoro-5-(trifluoromethyl)phenyl]-3H-benzimidazol-5-yl]-1-(5-methyl-1,2-oxazol-4-yl)ethanone;5-methyl-1,2-oxazole-4-carbonyl chloride
SMILESCc1oncc1C(=O)Cc1ccc2nc(-c3cc(F)cc(C(F)(F)F)c3)[nH]c2c1.Cc1oncc1C(=O)Cl.Nc1ccc2nc(-c3cc(F)cc(C(F)(F)F)c3)[nH]c2c1
InChIInChI=1S/C20H13F4N3O2.C14H9F4N3.C5H4ClNO2/c1-10-15(9-25-29-10)18(28)5-11-2-3-16-17(4-11)27-19(26-16)12-6-13(20(22,23)24)8-14(21)7-12;15-9-4-7(3-8(5-9)14(16,17)18)13-20-11-2-1-10(19)6-12(11)21-13;1-3-4(5(6)8)2-7-9-3/h2-4,6-9H,5H2,1H3,(H,26,27);1-6H,19H2,(H,20,21);2H,1H3
InChIKeyTUWFMUANSSQQHL-UHFFFAOYSA-N
XLogP10.44
TPSA169.58 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500844.12
LogP ≤ 510.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze 2-[3-fluoro-5-(trifluoromethyl)phenyl]-3H-benzimidazol-5-amine;2-[2-[3-fluoro-5-(trifluoromethyl)phenyl]-3H-benzimidazol-5-yl]-1-(5-methyl-1,2-oxazol-4-yl)ethanone;5-methyl-1,2-oxazole-4-carbonyl chloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[3-fluoro-5-(trifluoromethyl)phenyl]-3H-benzimidazol-5-amine;2-[2-[3-fluoro-5-(trifluoromethyl)phenyl]-3H-benzimidazol-5-yl]-1-(5-methyl-1,2-oxazol-4-yl)ethanone;5-methyl-1,2-oxazole-4-carbonyl chloride?
The IUPAC name of 2-[3-fluoro-5-(trifluoromethyl)phenyl]-3H-benzimidazol-5-amine;2-[2-[3-fluoro-5-(trifluoromethyl)phenyl]-3H-benzimidazol-5-yl]-1-(5-methyl-1,2-oxazol-4-yl)ethanone;5-methyl-1,2-oxazole-4-carbonyl chloride (CID 167668970) is 2-[3-fluoro-5-(trifluoromethyl)phenyl]-3H-benzimidazol-5-amine;2-[2-[3-fluoro-5-(trifluoromethyl)phenyl]-3H-benzimidazol-5-yl]-1-(5-methyl-1,2-oxazol-4-yl)ethanone;5-methyl-1,2-oxazole-4-carbonyl chloride.
What is the SMILES notation for 2-[3-fluoro-5-(trifluoromethyl)phenyl]-3H-benzimidazol-5-amine;2-[2-[3-fluoro-5-(trifluoromethyl)phenyl]-3H-benzimidazol-5-yl]-1-(5-methyl-1,2-oxazol-4-yl)ethanone;5-methyl-1,2-oxazole-4-carbonyl chloride?
The canonical SMILES for 2-[3-fluoro-5-(trifluoromethyl)phenyl]-3H-benzimidazol-5-amine;2-[2-[3-fluoro-5-(trifluoromethyl)phenyl]-3H-benzimidazol-5-yl]-1-(5-methyl-1,2-oxazol-4-yl)ethanone;5-methyl-1,2-oxazole-4-carbonyl chloride is Cc1oncc1C(=O)Cc1ccc2nc(-c3cc(F)cc(C(F)(F)F)c3)[nH]c2c1.Cc1oncc1C(=O)Cl.Nc1ccc2nc(-c3cc(F)cc(C(F)(F)F)c3)[nH]c2c1.
What is the InChIKey of 2-[3-fluoro-5-(trifluoromethyl)phenyl]-3H-benzimidazol-5-amine;2-[2-[3-fluoro-5-(trifluoromethyl)phenyl]-3H-benzimidazol-5-yl]-1-(5-methyl-1,2-oxazol-4-yl)ethanone;5-methyl-1,2-oxazole-4-carbonyl chloride?
The InChIKey is TUWFMUANSSQQHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13F4N3O2.C14H9F4N3.C5H4ClNO2/c1-10-15(9-25-29-10)18(28)5-11-2-3-16-17(4-11)27-19(26-16)12-6-13(20(22,23)24)8-14(21)7-12;15-9-4-7(3-8(5-9)14(16,17)18)13-20-11-2-1-10(19)6-12(11)21-13;1-3-4(5(6)8)2-7-9-3/h2-4,6-9H,5H2,1H3,(H,26,27);1-6H,19H2,(H,20,21);2H,1H3.
What are the key properties of 2-[3-fluoro-5-(trifluoromethyl)phenyl]-3H-benzimidazol-5-amine;2-[2-[3-fluoro-5-(trifluoromethyl)phenyl]-3H-benzimidazol-5-yl]-1-(5-methyl-1,2-oxazol-4-yl)ethanone;5-methyl-1,2-oxazole-4-carbonyl chloride?
2-[3-fluoro-5-(trifluoromethyl)phenyl]-3H-benzimidazol-5-amine;2-[2-[3-fluoro-5-(trifluoromethyl)phenyl]-3H-benzimidazol-5-yl]-1-(5-methyl-1,2-oxazol-4-yl)ethanone;5-methyl-1,2-oxazole-4-carbonyl chloride has a molecular weight of 844.12 g/mol, XLogP of 10.44, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-fluoro-5-(trifluoromethyl)phenyl]-3H-benzimidazol-5-amine;2-[2-[3-fluoro-5-(trifluoromethyl)phenyl]-3H-benzimidazol-5-yl]-1-(5-methyl-1,2-oxazol-4-yl)ethanone;5-methyl-1,2-oxazole-4-carbonyl chloride is sourced from PubChem (CID 167668970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).