4-(trifluoromethyl)-1,7a-dihydrobenzimidazol-2-one

C8H5F3N2O — CID 76847770

IUPAC4-(trifluoromethyl)-1,7a-dihydrobenzimidazol-2-one
SMILESO=C1N=C2C(C(F)(F)F)=CC=CC2N1
InChIInChI=1S/C8H5F3N2O/c9-8(10,11)4-2-1-3-5-6(4)13-7(14)12-5/h1-3,5H,(H,12,14)
InChIKeyMYZQYNJLBXGNEM-UHFFFAOYSA-N
MW202.13 g/mol
LogP1.58
Rot. Bonds

About 4-(trifluoromethyl)-1,7a-dihydrobenzimidazol-2-one

4-(trifluoromethyl)-1,7a-dihydrobenzimidazol-2-one (PubChem CID 76847770) has the molecular formula C8H5F3N2O and a molecular weight of 202.13 g/mol. Its IUPAC name is 4-(trifluoromethyl)-1,7a-dihydrobenzimidazol-2-one.

Molecular Properties

Compound Name4-(trifluoromethyl)-1,7a-dihydrobenzimidazol-2-one
PubChem CID76847770
Molecular FormulaC8H5F3N2O
Molecular Weight202.13 g/mol
Exact Mass202.04
IUPAC Name4-(trifluoromethyl)-1,7a-dihydrobenzimidazol-2-one
SMILESO=C1N=C2C(C(F)(F)F)=CC=CC2N1
InChIInChI=1S/C8H5F3N2O/c9-8(10,11)4-2-1-3-5-6(4)13-7(14)12-5/h1-3,5H,(H,12,14)
InChIKeyMYZQYNJLBXGNEM-UHFFFAOYSA-N
XLogP1.58
TPSA41.46 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.13
LogP ≤ 51.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 4-(trifluoromethyl)-1,7a-dihydrobenzimidazol-2-one?
The IUPAC name of 4-(trifluoromethyl)-1,7a-dihydrobenzimidazol-2-one (CID 76847770) is 4-(trifluoromethyl)-1,7a-dihydrobenzimidazol-2-one.
What is the SMILES notation for 4-(trifluoromethyl)-1,7a-dihydrobenzimidazol-2-one?
The canonical SMILES for 4-(trifluoromethyl)-1,7a-dihydrobenzimidazol-2-one is O=C1N=C2C(C(F)(F)F)=CC=CC2N1.
What is the InChIKey of 4-(trifluoromethyl)-1,7a-dihydrobenzimidazol-2-one?
The InChIKey is MYZQYNJLBXGNEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5F3N2O/c9-8(10,11)4-2-1-3-5-6(4)13-7(14)12-5/h1-3,5H,(H,12,14).
What are the key properties of 4-(trifluoromethyl)-1,7a-dihydrobenzimidazol-2-one?
4-(trifluoromethyl)-1,7a-dihydrobenzimidazol-2-one has a molecular weight of 202.13 g/mol, XLogP of 1.58, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(trifluoromethyl)-1,7a-dihydrobenzimidazol-2-one is sourced from PubChem (CID 76847770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).