2-[2-methyl-1-(3,3,3-trifluoropropyl)benzimidazol-5-yl]-1,3-benzoxazole

C18H14F3N3O — CID 67498868

IUPAC2-[2-methyl-1-(3,3,3-trifluoropropyl)benzimidazol-5-yl]-1,3-benzoxazole
SMILESCc1nc2cc(-c3nc4ccccc4o3)ccc2n1CCC(F)(F)F
InChIInChI=1S/C18H14F3N3O/c1-11-22-14-10-12(17-23-13-4-2-3-5-16(13)25-17)6-7-15(14)24(11)9-8-18(19,20)21/h2-7,10H,8-9H2,1H3
InChIKeyBGOOZNPNWVRDGR-UHFFFAOYSA-N
MW345.32 g/mol
LogP5.11
Rot. Bonds3

About 2-[2-methyl-1-(3,3,3-trifluoropropyl)benzimidazol-5-yl]-1,3-benzoxazole

2-[2-methyl-1-(3,3,3-trifluoropropyl)benzimidazol-5-yl]-1,3-benzoxazole (PubChem CID 67498868) has the molecular formula C18H14F3N3O and a molecular weight of 345.32 g/mol. Its IUPAC name is 2-[2-methyl-1-(3,3,3-trifluoropropyl)benzimidazol-5-yl]-1,3-benzoxazole.

Molecular Properties

Compound Name2-[2-methyl-1-(3,3,3-trifluoropropyl)benzimidazol-5-yl]-1,3-benzoxazole
PubChem CID67498868
Molecular FormulaC18H14F3N3O
Molecular Weight345.32 g/mol
Exact Mass345.11
IUPAC Name2-[2-methyl-1-(3,3,3-trifluoropropyl)benzimidazol-5-yl]-1,3-benzoxazole
SMILESCc1nc2cc(-c3nc4ccccc4o3)ccc2n1CCC(F)(F)F
InChIInChI=1S/C18H14F3N3O/c1-11-22-14-10-12(17-23-13-4-2-3-5-16(13)25-17)6-7-15(14)24(11)9-8-18(19,20)21/h2-7,10H,8-9H2,1H3
InChIKeyBGOOZNPNWVRDGR-UHFFFAOYSA-N
XLogP5.11
TPSA43.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500345.32
LogP ≤ 55.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[2-methyl-1-(3,3,3-trifluoropropyl)benzimidazol-5-yl]-1,3-benzoxazole?
The IUPAC name of 2-[2-methyl-1-(3,3,3-trifluoropropyl)benzimidazol-5-yl]-1,3-benzoxazole (CID 67498868) is 2-[2-methyl-1-(3,3,3-trifluoropropyl)benzimidazol-5-yl]-1,3-benzoxazole.
What is the SMILES notation for 2-[2-methyl-1-(3,3,3-trifluoropropyl)benzimidazol-5-yl]-1,3-benzoxazole?
The canonical SMILES for 2-[2-methyl-1-(3,3,3-trifluoropropyl)benzimidazol-5-yl]-1,3-benzoxazole is Cc1nc2cc(-c3nc4ccccc4o3)ccc2n1CCC(F)(F)F.
What is the InChIKey of 2-[2-methyl-1-(3,3,3-trifluoropropyl)benzimidazol-5-yl]-1,3-benzoxazole?
The InChIKey is BGOOZNPNWVRDGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14F3N3O/c1-11-22-14-10-12(17-23-13-4-2-3-5-16(13)25-17)6-7-15(14)24(11)9-8-18(19,20)21/h2-7,10H,8-9H2,1H3.
What are the key properties of 2-[2-methyl-1-(3,3,3-trifluoropropyl)benzimidazol-5-yl]-1,3-benzoxazole?
2-[2-methyl-1-(3,3,3-trifluoropropyl)benzimidazol-5-yl]-1,3-benzoxazole has a molecular weight of 345.32 g/mol, XLogP of 5.11, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-methyl-1-(3,3,3-trifluoropropyl)benzimidazol-5-yl]-1,3-benzoxazole is sourced from PubChem (CID 67498868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).