5-amino-6-[2-(trifluoromethoxy)phenyl]-1,3-dihydrobenzimidazol-2-one

C14H10F3N3O2 — CID 16768729

IUPAC5-amino-6-[2-(trifluoromethoxy)phenyl]-1,3-dihydrobenzimidazol-2-one
SMILESNc1cc2[nH]c(=O)[nH]c2cc1-c1ccccc1OC(F)(F)F
InChIInChI=1S/C14H10F3N3O2/c15-14(16,17)22-12-4-2-1-3-7(12)8-5-10-11(6-9(8)18)20-13(21)19-10/h1-6H,18H2,(H2,19,20,21)
InChIKeyMXYOUPINSVXJQF-UHFFFAOYSA-N
MW309.25 g/mol
LogP3.00
Rot. Bonds2

About 5-amino-6-[2-(trifluoromethoxy)phenyl]-1,3-dihydrobenzimidazol-2-one

5-amino-6-[2-(trifluoromethoxy)phenyl]-1,3-dihydrobenzimidazol-2-one (PubChem CID 16768729) has the molecular formula C14H10F3N3O2 and a molecular weight of 309.25 g/mol. Its IUPAC name is 5-amino-6-[2-(trifluoromethoxy)phenyl]-1,3-dihydrobenzimidazol-2-one.

Molecular Properties

Compound Name5-amino-6-[2-(trifluoromethoxy)phenyl]-1,3-dihydrobenzimidazol-2-one
PubChem CID16768729
Molecular FormulaC14H10F3N3O2
Molecular Weight309.25 g/mol
Exact Mass309.07
IUPAC Name5-amino-6-[2-(trifluoromethoxy)phenyl]-1,3-dihydrobenzimidazol-2-one
SMILESNc1cc2[nH]c(=O)[nH]c2cc1-c1ccccc1OC(F)(F)F
InChIInChI=1S/C14H10F3N3O2/c15-14(16,17)22-12-4-2-1-3-7(12)8-5-10-11(6-9(8)18)20-13(21)19-10/h1-6H,18H2,(H2,19,20,21)
InChIKeyMXYOUPINSVXJQF-UHFFFAOYSA-N
XLogP3.00
TPSA83.90 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.25
LogP ≤ 53.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(trifluoromethoxy)-2-[2-(trifluoromethoxy)phenyl]benzene
CID 18785200
6-methyl-3,5-bis[2-(trifluoromethoxy)phenyl]-1H-pyridin-2-one
CID 133091442
3-[2-(trifluoromethoxy)phenyl]-6-(trifluoromethyl)-1H-pyridin-2-one
CID 133091691
6-methyl-3-[2-(trifluoromethoxy)phenyl]-1H-pyridin-2-one
CID 133091598
4-[2-(trifluoromethoxy)phenyl]-2-(trifluoromethyl)aniline
CID 118805901
2-[2-(trifluoromethoxy)phenyl]-1H-quinolin-4-one
CID 169257027
4-fluoro-3-[2-(trifluoromethoxy)phenyl]aniline
CID 112694311
4-[2-(trifluoromethoxy)phenyl]aniline
CID 16768545
2-(trifluoromethoxy)aniline;dihydrochloride
CID 69022411
3,5-difluoro-4-[2-(trifluoromethoxy)phenyl]aniline
CID 89422799
1-(trifluoromethoxy)-2-[2-(trifluoromethyl)phenyl]benzene
CID 91059190
[2-[2-(trifluoromethoxy)phenyl]phenyl]azanium
CID 147037666

Frequently Asked Questions

What is the IUPAC name of 5-amino-6-[2-(trifluoromethoxy)phenyl]-1,3-dihydrobenzimidazol-2-one?
The IUPAC name of 5-amino-6-[2-(trifluoromethoxy)phenyl]-1,3-dihydrobenzimidazol-2-one (CID 16768729) is 5-amino-6-[2-(trifluoromethoxy)phenyl]-1,3-dihydrobenzimidazol-2-one.
What is the SMILES notation for 5-amino-6-[2-(trifluoromethoxy)phenyl]-1,3-dihydrobenzimidazol-2-one?
The canonical SMILES for 5-amino-6-[2-(trifluoromethoxy)phenyl]-1,3-dihydrobenzimidazol-2-one is Nc1cc2[nH]c(=O)[nH]c2cc1-c1ccccc1OC(F)(F)F.
What is the InChIKey of 5-amino-6-[2-(trifluoromethoxy)phenyl]-1,3-dihydrobenzimidazol-2-one?
The InChIKey is MXYOUPINSVXJQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10F3N3O2/c15-14(16,17)22-12-4-2-1-3-7(12)8-5-10-11(6-9(8)18)20-13(21)19-10/h1-6H,18H2,(H2,19,20,21).
What are the key properties of 5-amino-6-[2-(trifluoromethoxy)phenyl]-1,3-dihydrobenzimidazol-2-one?
5-amino-6-[2-(trifluoromethoxy)phenyl]-1,3-dihydrobenzimidazol-2-one has a molecular weight of 309.25 g/mol, XLogP of 3.00, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-6-[2-(trifluoromethoxy)phenyl]-1,3-dihydrobenzimidazol-2-one is sourced from PubChem (CID 16768729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).