2-(1-chloroethyl)-4,6-difluoro-1-(4-methoxybutan-2-yl)benzimidazole

C14H17ClF2N2O — CID 115509580

IUPAC2-(1-chloroethyl)-4,6-difluoro-1-(4-methoxybutan-2-yl)benzimidazole
SMILESCOCCC(C)n1c(C(C)Cl)nc2c(F)cc(F)cc21
InChIInChI=1S/C14H17ClF2N2O/c1-8(4-5-20-3)19-12-7-10(16)6-11(17)13(12)18-14(19)9(2)15/h6-9H,4-5H2,1-3H3
InChIKeyLSGNEHIBGLYZLG-UHFFFAOYSA-N
MW302.75 g/mol
LogP4.21
Rot. Bonds5

About 2-(1-chloroethyl)-4,6-difluoro-1-(4-methoxybutan-2-yl)benzimidazole

2-(1-chloroethyl)-4,6-difluoro-1-(4-methoxybutan-2-yl)benzimidazole (PubChem CID 115509580) has the molecular formula C14H17ClF2N2O and a molecular weight of 302.75 g/mol. Its IUPAC name is 2-(1-chloroethyl)-4,6-difluoro-1-(4-methoxybutan-2-yl)benzimidazole.

Molecular Properties

Compound Name2-(1-chloroethyl)-4,6-difluoro-1-(4-methoxybutan-2-yl)benzimidazole
PubChem CID115509580
Molecular FormulaC14H17ClF2N2O
Molecular Weight302.75 g/mol
Exact Mass302.10
IUPAC Name2-(1-chloroethyl)-4,6-difluoro-1-(4-methoxybutan-2-yl)benzimidazole
SMILESCOCCC(C)n1c(C(C)Cl)nc2c(F)cc(F)cc21
InChIInChI=1S/C14H17ClF2N2O/c1-8(4-5-20-3)19-12-7-10(16)6-11(17)13(12)18-14(19)9(2)15/h6-9H,4-5H2,1-3H3
InChIKeyLSGNEHIBGLYZLG-UHFFFAOYSA-N
XLogP4.21
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.75
LogP ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-chloro-2-(1-chloroethyl)-6-fluoro-1-(4-methoxybutan-2-yl)benzimidazole
CID 66110641
methyl 2-[2-(1-chloroethyl)-4,6-difluorobenzimidazol-1-yl]acetate
CID 113325656
2-[2-(1-chloroethyl)-4,6-difluorobenzimidazol-1-yl]ethyl carbamate
CID 83205268
2-(1-chloroethyl)-4,6-difluoro-1-(2,2,3,3-tetramethylcyclopropyl)benzimidazole
CID 115509619
5-bromo-2-(1-chloroethyl)-6-fluoro-1-pentan-2-ylbenzimidazole
CID 66086519
1-butan-2-yl-2-(1-chloroethyl)-4-fluorobenzimidazole
CID 60790347
2-(1-chloroethyl)-4,6-difluoro-1-(3-methylsulfonylpropyl)benzimidazole
CID 115509367
3-[[2-(1-chloroethyl)-4,6-difluorobenzimidazol-1-yl]methyl]-5-methyl-1,2,4-oxadiazole
CID 106406767
2-[2-(1-chloroethyl)-4,6-difluorobenzimidazol-1-yl]-2-methylpropanamide
CID 115509407
2-(1-chloroethyl)-4,6-difluoro-1-[(4-methyl-1,2,4-triazol-3-yl)methyl]benzimidazole
CID 115509436
2-(1-chloroethyl)-1-[(5-chlorothiophen-2-yl)methyl]-4,6-difluorobenzimidazole
CID 115509551
1-[(5-bromothiophen-2-yl)methyl]-2-(1-chloroethyl)-4,6-difluorobenzimidazole
CID 115509554

Frequently Asked Questions

What is the IUPAC name of 2-(1-chloroethyl)-4,6-difluoro-1-(4-methoxybutan-2-yl)benzimidazole?
The IUPAC name of 2-(1-chloroethyl)-4,6-difluoro-1-(4-methoxybutan-2-yl)benzimidazole (CID 115509580) is 2-(1-chloroethyl)-4,6-difluoro-1-(4-methoxybutan-2-yl)benzimidazole.
What is the SMILES notation for 2-(1-chloroethyl)-4,6-difluoro-1-(4-methoxybutan-2-yl)benzimidazole?
The canonical SMILES for 2-(1-chloroethyl)-4,6-difluoro-1-(4-methoxybutan-2-yl)benzimidazole is COCCC(C)n1c(C(C)Cl)nc2c(F)cc(F)cc21.
What is the InChIKey of 2-(1-chloroethyl)-4,6-difluoro-1-(4-methoxybutan-2-yl)benzimidazole?
The InChIKey is LSGNEHIBGLYZLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClF2N2O/c1-8(4-5-20-3)19-12-7-10(16)6-11(17)13(12)18-14(19)9(2)15/h6-9H,4-5H2,1-3H3.
What are the key properties of 2-(1-chloroethyl)-4,6-difluoro-1-(4-methoxybutan-2-yl)benzimidazole?
2-(1-chloroethyl)-4,6-difluoro-1-(4-methoxybutan-2-yl)benzimidazole has a molecular weight of 302.75 g/mol, XLogP of 4.21, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-chloroethyl)-4,6-difluoro-1-(4-methoxybutan-2-yl)benzimidazole is sourced from PubChem (CID 115509580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).