5,6-dichloro-2-[3-fluoro-4-(trifluoromethyl)phenyl]-1H-benzimidazole-4,7-dione

C14H4Cl2F4N2O2 — CID 165129388

IUPAC5,6-dichloro-2-[3-fluoro-4-(trifluoromethyl)phenyl]-1H-benzimidazole-4,7-dione
SMILESO=C1C(Cl)=C(Cl)C(=O)c2[nH]c(-c3ccc(C(F)(F)F)c(F)c3)nc21
InChIInChI=1S/C14H4Cl2F4N2O2/c15-7-8(16)12(24)10-9(11(7)23)21-13(22-10)4-1-2-5(6(17)3-4)14(18,19)20/h1-3H,(H,21,22)
InChIKeyGNXYXLVBVJDSLR-UHFFFAOYSA-N
MW379.10 g/mol
LogP4.30
Rot. Bonds1

About 5,6-dichloro-2-[3-fluoro-4-(trifluoromethyl)phenyl]-1H-benzimidazole-4,7-dione

5,6-dichloro-2-[3-fluoro-4-(trifluoromethyl)phenyl]-1H-benzimidazole-4,7-dione (PubChem CID 165129388) has the molecular formula C14H4Cl2F4N2O2 and a molecular weight of 379.10 g/mol. Its IUPAC name is 5,6-dichloro-2-[3-fluoro-4-(trifluoromethyl)phenyl]-1H-benzimidazole-4,7-dione.

Molecular Properties

Compound Name5,6-dichloro-2-[3-fluoro-4-(trifluoromethyl)phenyl]-1H-benzimidazole-4,7-dione
PubChem CID165129388
Molecular FormulaC14H4Cl2F4N2O2
Molecular Weight379.10 g/mol
Exact Mass377.96
IUPAC Name5,6-dichloro-2-[3-fluoro-4-(trifluoromethyl)phenyl]-1H-benzimidazole-4,7-dione
SMILESO=C1C(Cl)=C(Cl)C(=O)c2[nH]c(-c3ccc(C(F)(F)F)c(F)c3)nc21
InChIInChI=1S/C14H4Cl2F4N2O2/c15-7-8(16)12(24)10-9(11(7)23)21-13(22-10)4-1-2-5(6(17)3-4)14(18,19)20/h1-3H,(H,21,22)
InChIKeyGNXYXLVBVJDSLR-UHFFFAOYSA-N
XLogP4.30
TPSA62.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.10
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'ene_one_hal(17)', 'substructure': 'N/A'}

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Related Compounds

6-chloro-2-[3-fluoro-4-(trifluoromethyl)phenyl]-5-[[(3S)-2-oxopiperidin-3-yl]amino]-1H-benzimidazole-4,7-dione
CID 165129360
6-chloro-2-(3,4-difluorophenyl)-5-methoxy-1H-benzimidazole-4,7-dione
CID 165129352
5,6-difluoro-2-[3-fluoro-4-(trifluoromethyl)phenyl]-1H-benzimidazole
CID 166873230
6-chloro-2-[4-fluoro-3-(trifluoromethyl)phenyl]-5-[[(3S)-2-oxopiperidin-3-yl]amino]-1H-benzimidazole-4,7-dione
CID 165129345
2-(4-bromo-3-fluorophenyl)-6-chloro-5-[(3S,4S)-3,4-dihydroxypyrrolidin-1-yl]-1H-benzimidazole-4,7-dione
CID 165129343
1,2,4-trichloro-5-[3-fluoro-4-(trifluoromethyl)phenyl]benzene
CID 134626732
4-chloro-2-[3-fluoro-4-(trifluoromethyl)phenyl]benzaldehyde
CID 107289657
5,6-dichloro-2-pyridin-2-yl-1H-benzimidazole-4,7-dione
CID 500949
1,3-dichloro-5-[3-fluoro-4-(trifluoromethyl)phenyl]benzene
CID 134623705
2-[3-[3-fluoro-4-(trifluoromethyl)phenyl]phenyl]-8-methyl-3H-quinazolin-4-one
CID 137108961
3-chloro-6-[3-fluoro-4-(trifluoromethyl)phenyl]pyridazine
CID 107290372
3-[2-(3-chlorophenyl)-4-phenyl-1H-imidazol-5-yl]-6-[2-(3-chlorophenyl)-5-phenyl-1H-imidazol-4-yl]fluoren-9-one
CID 135498143

Frequently Asked Questions

What is the IUPAC name of 5,6-dichloro-2-[3-fluoro-4-(trifluoromethyl)phenyl]-1H-benzimidazole-4,7-dione?
The IUPAC name of 5,6-dichloro-2-[3-fluoro-4-(trifluoromethyl)phenyl]-1H-benzimidazole-4,7-dione (CID 165129388) is 5,6-dichloro-2-[3-fluoro-4-(trifluoromethyl)phenyl]-1H-benzimidazole-4,7-dione.
What is the SMILES notation for 5,6-dichloro-2-[3-fluoro-4-(trifluoromethyl)phenyl]-1H-benzimidazole-4,7-dione?
The canonical SMILES for 5,6-dichloro-2-[3-fluoro-4-(trifluoromethyl)phenyl]-1H-benzimidazole-4,7-dione is O=C1C(Cl)=C(Cl)C(=O)c2[nH]c(-c3ccc(C(F)(F)F)c(F)c3)nc21.
What is the InChIKey of 5,6-dichloro-2-[3-fluoro-4-(trifluoromethyl)phenyl]-1H-benzimidazole-4,7-dione?
The InChIKey is GNXYXLVBVJDSLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H4Cl2F4N2O2/c15-7-8(16)12(24)10-9(11(7)23)21-13(22-10)4-1-2-5(6(17)3-4)14(18,19)20/h1-3H,(H,21,22).
What are the key properties of 5,6-dichloro-2-[3-fluoro-4-(trifluoromethyl)phenyl]-1H-benzimidazole-4,7-dione?
5,6-dichloro-2-[3-fluoro-4-(trifluoromethyl)phenyl]-1H-benzimidazole-4,7-dione has a molecular weight of 379.10 g/mol, XLogP of 4.30, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-dichloro-2-[3-fluoro-4-(trifluoromethyl)phenyl]-1H-benzimidazole-4,7-dione is sourced from PubChem (CID 165129388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).