2-(chloromethyl)-4,6-difluoro-1-[(3-methylphenyl)methyl]benzimidazole

C16H13ClF2N2 — CID 115509254

IUPAC2-(chloromethyl)-4,6-difluoro-1-[(3-methylphenyl)methyl]benzimidazole
SMILESCc1cccc(Cn2c(CCl)nc3c(F)cc(F)cc32)c1
InChIInChI=1S/C16H13ClF2N2/c1-10-3-2-4-11(5-10)9-21-14-7-12(18)6-13(19)16(14)20-15(21)8-17/h2-7H,8-9H2,1H3
InChIKeyOUEVWZFSWNIVGN-UHFFFAOYSA-N
MW306.74 g/mol
LogP4.41
Rot. Bonds3

About 2-(chloromethyl)-4,6-difluoro-1-[(3-methylphenyl)methyl]benzimidazole

2-(chloromethyl)-4,6-difluoro-1-[(3-methylphenyl)methyl]benzimidazole (PubChem CID 115509254) has the molecular formula C16H13ClF2N2 and a molecular weight of 306.74 g/mol. Its IUPAC name is 2-(chloromethyl)-4,6-difluoro-1-[(3-methylphenyl)methyl]benzimidazole.

Molecular Properties

Compound Name2-(chloromethyl)-4,6-difluoro-1-[(3-methylphenyl)methyl]benzimidazole
PubChem CID115509254
Molecular FormulaC16H13ClF2N2
Molecular Weight306.74 g/mol
Exact Mass306.07
IUPAC Name2-(chloromethyl)-4,6-difluoro-1-[(3-methylphenyl)methyl]benzimidazole
SMILESCc1cccc(Cn2c(CCl)nc3c(F)cc(F)cc32)c1
InChIInChI=1S/C16H13ClF2N2/c1-10-3-2-4-11(5-10)9-21-14-7-12(18)6-13(19)16(14)20-15(21)8-17/h2-7H,8-9H2,1H3
InChIKeyOUEVWZFSWNIVGN-UHFFFAOYSA-N
XLogP4.41
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.74
LogP ≤ 54.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(chloromethyl)-4,6-difluoro-1-[(3-fluorophenyl)methyl]benzimidazole
CID 115509080
2-(chloromethyl)-4,6-difluoro-1-[(5-methylthiophen-2-yl)methyl]benzimidazole
CID 115509425
6-chloro-2-(chloromethyl)-1-[(3-methylphenyl)methyl]benzimidazole
CID 115471149
2-(2-chloroethyl)-6-fluoro-1-[(3-methylphenyl)methyl]benzimidazole
CID 62376867
2-(chloromethyl)-4,6-difluoro-1-(thiophen-2-ylmethyl)benzimidazole
CID 113325666
2-[[2-(chloromethyl)-4,6-difluorobenzimidazol-1-yl]methyl]-4-methyl-1,3-thiazole
CID 115509344
2-(chloromethyl)-4,6-difluoro-1-(2-methylpropyl)benzimidazole
CID 115509041
2-(1-chloroethyl)-4-fluoro-1-[(3-methylphenyl)methyl]benzimidazole
CID 60903372
2-(2-chloroethyl)-4,6-difluoro-1-(pyridin-3-ylmethyl)benzimidazole
CID 115509074
2-(chloromethyl)-4-fluoro-1-[(2-methoxy-4-pyridinyl)methyl]benzimidazole
CID 62989294
1-[(4-bromothiophen-2-yl)methyl]-2-(chloromethyl)-4,6-difluorobenzimidazole
CID 115509558
5-(chloromethyl)-3-ethyl-1-methyl-6-[(3-methylphenyl)methyl]imidazo[4,5-d]pyrazole
CID 79282481

Frequently Asked Questions

What is the IUPAC name of 2-(chloromethyl)-4,6-difluoro-1-[(3-methylphenyl)methyl]benzimidazole?
The IUPAC name of 2-(chloromethyl)-4,6-difluoro-1-[(3-methylphenyl)methyl]benzimidazole (CID 115509254) is 2-(chloromethyl)-4,6-difluoro-1-[(3-methylphenyl)methyl]benzimidazole.
What is the SMILES notation for 2-(chloromethyl)-4,6-difluoro-1-[(3-methylphenyl)methyl]benzimidazole?
The canonical SMILES for 2-(chloromethyl)-4,6-difluoro-1-[(3-methylphenyl)methyl]benzimidazole is Cc1cccc(Cn2c(CCl)nc3c(F)cc(F)cc32)c1.
What is the InChIKey of 2-(chloromethyl)-4,6-difluoro-1-[(3-methylphenyl)methyl]benzimidazole?
The InChIKey is OUEVWZFSWNIVGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClF2N2/c1-10-3-2-4-11(5-10)9-21-14-7-12(18)6-13(19)16(14)20-15(21)8-17/h2-7H,8-9H2,1H3.
What are the key properties of 2-(chloromethyl)-4,6-difluoro-1-[(3-methylphenyl)methyl]benzimidazole?
2-(chloromethyl)-4,6-difluoro-1-[(3-methylphenyl)methyl]benzimidazole has a molecular weight of 306.74 g/mol, XLogP of 4.41, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(chloromethyl)-4,6-difluoro-1-[(3-methylphenyl)methyl]benzimidazole is sourced from PubChem (CID 115509254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).