3-(6-chloro-1-methylbenzimidazol-2-yl)-2,5,6-trifluorophenol

C14H8ClF3N2O — CID 115473390

IUPAC3-(6-chloro-1-methylbenzimidazol-2-yl)-2,5,6-trifluorophenol
SMILESCn1c(-c2cc(F)c(F)c(O)c2F)nc2ccc(Cl)cc21
InChIInChI=1S/C14H8ClF3N2O/c1-20-10-4-6(15)2-3-9(10)19-14(20)7-5-8(16)12(18)13(21)11(7)17/h2-5,21H,1H3
InChIKeyCDPCNLRVYXKUKE-UHFFFAOYSA-N
MW312.68 g/mol
LogP4.02
Rot. Bonds1

About 3-(6-chloro-1-methylbenzimidazol-2-yl)-2,5,6-trifluorophenol

3-(6-chloro-1-methylbenzimidazol-2-yl)-2,5,6-trifluorophenol (PubChem CID 115473390) has the molecular formula C14H8ClF3N2O and a molecular weight of 312.68 g/mol. Its IUPAC name is 3-(6-chloro-1-methylbenzimidazol-2-yl)-2,5,6-trifluorophenol.

Molecular Properties

Compound Name3-(6-chloro-1-methylbenzimidazol-2-yl)-2,5,6-trifluorophenol
PubChem CID115473390
Molecular FormulaC14H8ClF3N2O
Molecular Weight312.68 g/mol
Exact Mass312.03
IUPAC Name3-(6-chloro-1-methylbenzimidazol-2-yl)-2,5,6-trifluorophenol
SMILESCn1c(-c2cc(F)c(F)c(O)c2F)nc2ccc(Cl)cc21
InChIInChI=1S/C14H8ClF3N2O/c1-20-10-4-6(15)2-3-9(10)19-14(20)7-5-8(16)12(18)13(21)11(7)17/h2-5,21H,1H3
InChIKeyCDPCNLRVYXKUKE-UHFFFAOYSA-N
XLogP4.02
TPSA38.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.68
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

4-(6-chloro-1-methylbenzimidazol-2-yl)-3-fluorophenol
CID 136751620
2-(6-chloro-1-methylbenzimidazol-2-yl)phenol
CID 137002817
2-chloro-6-(6-chloro-1-methylbenzimidazol-2-yl)aniline
CID 107050019
6-chloro-1-methyl-2-phenylbenzimidazole
CID 12738431
6-chloro-1-methyl-2-(trifluoromethyl)benzimidazole
CID 10331616
5-chloro-2-(5-chloro-1-methylbenzimidazol-2-yl)aniline
CID 60785031
6-chloro-1-methylbenzimidazole-2-carboxylic acid
CID 83868060
6-chloro-1-methyl-2-(trichloromethyl)benzimidazole
CID 131628985
6-chloro-1-(2,6-difluoro-3-methylphenyl)benzimidazol-2-amine
CID 82820117
5-chloro-2-(6-chloro-1-ethylbenzimidazol-2-yl)phenol
CID 136968059
3-(3-ethylimidazo[4,5-b]pyridin-2-yl)-2,5,6-trifluorophenol
CID 63757477
6-chloro-1-methylbenzimidazole-2-carbaldehyde
CID 45078056

Frequently Asked Questions

What is the IUPAC name of 3-(6-chloro-1-methylbenzimidazol-2-yl)-2,5,6-trifluorophenol?
The IUPAC name of 3-(6-chloro-1-methylbenzimidazol-2-yl)-2,5,6-trifluorophenol (CID 115473390) is 3-(6-chloro-1-methylbenzimidazol-2-yl)-2,5,6-trifluorophenol.
What is the SMILES notation for 3-(6-chloro-1-methylbenzimidazol-2-yl)-2,5,6-trifluorophenol?
The canonical SMILES for 3-(6-chloro-1-methylbenzimidazol-2-yl)-2,5,6-trifluorophenol is Cn1c(-c2cc(F)c(F)c(O)c2F)nc2ccc(Cl)cc21.
What is the InChIKey of 3-(6-chloro-1-methylbenzimidazol-2-yl)-2,5,6-trifluorophenol?
The InChIKey is CDPCNLRVYXKUKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8ClF3N2O/c1-20-10-4-6(15)2-3-9(10)19-14(20)7-5-8(16)12(18)13(21)11(7)17/h2-5,21H,1H3.
What are the key properties of 3-(6-chloro-1-methylbenzimidazol-2-yl)-2,5,6-trifluorophenol?
3-(6-chloro-1-methylbenzimidazol-2-yl)-2,5,6-trifluorophenol has a molecular weight of 312.68 g/mol, XLogP of 4.02, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-chloro-1-methylbenzimidazol-2-yl)-2,5,6-trifluorophenol is sourced from PubChem (CID 115473390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).