5-bromo-2-(chloromethyl)-6-(1,1-difluoroethyl)-3-methyl-1,2-dihydrobenzimidazole

C11H12BrClF2N2 — CID 139398925

IUPAC5-bromo-2-(chloromethyl)-6-(1,1-difluoroethyl)-3-methyl-1,2-dihydrobenzimidazole
SMILESCN1c2cc(Br)c(C(C)(F)F)cc2NC1CCl
InChIInChI=1S/C11H12BrClF2N2/c1-11(14,15)6-3-8-9(4-7(6)12)17(2)10(5-13)16-8/h3-4,10,16H,5H2,1-2H3
InChIKeyPHSXZYHLQIDHOX-UHFFFAOYSA-N
MW325.58 g/mol
LogP3.99
Rot. Bonds2

About 5-bromo-2-(chloromethyl)-6-(1,1-difluoroethyl)-3-methyl-1,2-dihydrobenzimidazole

5-bromo-2-(chloromethyl)-6-(1,1-difluoroethyl)-3-methyl-1,2-dihydrobenzimidazole (PubChem CID 139398925) has the molecular formula C11H12BrClF2N2 and a molecular weight of 325.58 g/mol. Its IUPAC name is 5-bromo-2-(chloromethyl)-6-(1,1-difluoroethyl)-3-methyl-1,2-dihydrobenzimidazole.

Molecular Properties

Compound Name5-bromo-2-(chloromethyl)-6-(1,1-difluoroethyl)-3-methyl-1,2-dihydrobenzimidazole
PubChem CID139398925
Molecular FormulaC11H12BrClF2N2
Molecular Weight325.58 g/mol
Exact Mass323.98
IUPAC Name5-bromo-2-(chloromethyl)-6-(1,1-difluoroethyl)-3-methyl-1,2-dihydrobenzimidazole
SMILESCN1c2cc(Br)c(C(C)(F)F)cc2NC1CCl
InChIInChI=1S/C11H12BrClF2N2/c1-11(14,15)6-3-8-9(4-7(6)12)17(2)10(5-13)16-8/h3-4,10,16H,5H2,1-2H3
InChIKeyPHSXZYHLQIDHOX-UHFFFAOYSA-N
XLogP3.99
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.58
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-Bromo-N1-ethyl-5-trifluoromethyl-benzene-1,2-diamine
CID 59176983
6-bromo-1-(4-piperidinyl)-5-(trifluoromethyl)-1,3-dihydro-2H-benzimidazol-2-one
CID 59850200
6-Bromo-1-(4-piperidinyl)-5-(trifluoromethyl)-1,3-dihydro-2H-benzimidazol-2-one hydrochloride
CID 69128669
5-bromo-N-(2-chloroethyl)-N1-methyl-4-(trifluoromethyl)benzene-1,2-diamine
CID 121365309
5-bromo-N-(2-chloroethyl)-4-(difluoromethyl)-N-methylbenzene-1,2-diamine
CID 121376811
5-bromo-N1-(1-chloropropan-2-yl)-N1-methyl-4-(trifluoromethyl)benzene-1,2-diamine
CID 121376829
4-bromo-2-N-(1-chloropropan-2-yl)-5-(1,1-difluoroethyl)-2-N-methylbenzene-1,2-diamine
CID 139398924
3-[(4-Bromophenyl)methyl]-6-(trifluoromethyl)-1,2-dihydrobenzimidazole
CID 141432339
4-bromo-2-N-(2-chloroethyl)-5-(1,1-difluoroethyl)-2-N-methylbenzene-1,2-diamine
CID 145090670
[5-Bromo-3-methyl-6-(trifluoromethyl)-1,2-dihydrobenzimidazol-2-yl]methanol
CID 145105759
4-bromo-2-N-(2-chloroethyl)-5-(1-fluoroethyl)-2-N-methylbenzene-1,2-diamine
CID 145105939
6-bromo-3-methyl-5-(trifluoromethyl)-1H-benzimidazol-2-one
CID 172074294

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-(chloromethyl)-6-(1,1-difluoroethyl)-3-methyl-1,2-dihydrobenzimidazole?
The IUPAC name of 5-bromo-2-(chloromethyl)-6-(1,1-difluoroethyl)-3-methyl-1,2-dihydrobenzimidazole (CID 139398925) is 5-bromo-2-(chloromethyl)-6-(1,1-difluoroethyl)-3-methyl-1,2-dihydrobenzimidazole.
What is the SMILES notation for 5-bromo-2-(chloromethyl)-6-(1,1-difluoroethyl)-3-methyl-1,2-dihydrobenzimidazole?
The canonical SMILES for 5-bromo-2-(chloromethyl)-6-(1,1-difluoroethyl)-3-methyl-1,2-dihydrobenzimidazole is CN1c2cc(Br)c(C(C)(F)F)cc2NC1CCl.
What is the InChIKey of 5-bromo-2-(chloromethyl)-6-(1,1-difluoroethyl)-3-methyl-1,2-dihydrobenzimidazole?
The InChIKey is PHSXZYHLQIDHOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrClF2N2/c1-11(14,15)6-3-8-9(4-7(6)12)17(2)10(5-13)16-8/h3-4,10,16H,5H2,1-2H3.
What are the key properties of 5-bromo-2-(chloromethyl)-6-(1,1-difluoroethyl)-3-methyl-1,2-dihydrobenzimidazole?
5-bromo-2-(chloromethyl)-6-(1,1-difluoroethyl)-3-methyl-1,2-dihydrobenzimidazole has a molecular weight of 325.58 g/mol, XLogP of 3.99, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-(chloromethyl)-6-(1,1-difluoroethyl)-3-methyl-1,2-dihydrobenzimidazole is sourced from PubChem (CID 139398925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).