2-(1-chloroethyl)-6,7-difluoro-1-(2-propan-2-yloxyethyl)benzimidazole

C14H17ClF2N2O — CID 104763347

IUPAC2-(1-chloroethyl)-6,7-difluoro-1-(2-propan-2-yloxyethyl)benzimidazole
SMILESCC(C)OCCn1c(C(C)Cl)nc2ccc(F)c(F)c21
InChIInChI=1S/C14H17ClF2N2O/c1-8(2)20-7-6-19-13-11(18-14(19)9(3)15)5-4-10(16)12(13)17/h4-5,8-9H,6-7H2,1-3H3
InChIKeyQLXBOQNKEMOWCP-UHFFFAOYSA-N
MW302.75 g/mol
LogP4.04
Rot. Bonds5

About 2-(1-chloroethyl)-6,7-difluoro-1-(2-propan-2-yloxyethyl)benzimidazole

2-(1-chloroethyl)-6,7-difluoro-1-(2-propan-2-yloxyethyl)benzimidazole (PubChem CID 104763347) has the molecular formula C14H17ClF2N2O and a molecular weight of 302.75 g/mol. Its IUPAC name is 2-(1-chloroethyl)-6,7-difluoro-1-(2-propan-2-yloxyethyl)benzimidazole.

Molecular Properties

Compound Name2-(1-chloroethyl)-6,7-difluoro-1-(2-propan-2-yloxyethyl)benzimidazole
PubChem CID104763347
Molecular FormulaC14H17ClF2N2O
Molecular Weight302.75 g/mol
Exact Mass302.10
IUPAC Name2-(1-chloroethyl)-6,7-difluoro-1-(2-propan-2-yloxyethyl)benzimidazole
SMILESCC(C)OCCn1c(C(C)Cl)nc2ccc(F)c(F)c21
InChIInChI=1S/C14H17ClF2N2O/c1-8(2)20-7-6-19-13-11(18-14(19)9(3)15)5-4-10(16)12(13)17/h4-5,8-9H,6-7H2,1-3H3
InChIKeyQLXBOQNKEMOWCP-UHFFFAOYSA-N
XLogP4.04
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 ≤ 54.04
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

2-(2-chloroethyl)-6,7-difluoro-1-(2-propan-2-yloxyethyl)benzimidazole
CID 104763416
ethyl 3-[2-(1-chloroethyl)-6,7-difluorobenzimidazol-1-yl]propanoate
CID 62535237
2-(1-chloroethyl)-6,7-difluoro-1-(2-imidazol-1-ylethyl)benzimidazole
CID 62533887
1-[2-(1-chloroethyl)-6,7-difluorobenzimidazol-1-yl]-N,N-dimethylpropan-2-amine
CID 62532231
3-[[2-(1-chloroethyl)-6,7-difluorobenzimidazol-1-yl]methyl]-1,2,4-oxadiazole
CID 106406915
2-[[2-(1-chloroethyl)-6,7-difluorobenzimidazol-1-yl]methyl]-1,3-thiazole
CID 62531884
2-(1-chloroethyl)-1-(1,3-dimethylpyrazol-4-yl)-6,7-difluorobenzimidazole
CID 102806405
1-(2-bromophenyl)-2-(1-chloroethyl)-6,7-difluorobenzimidazole
CID 63547596
6-chloro-2-(1-chloroethyl)-1-(2-ethoxyethyl)benzimidazole
CID 113316296
2-(1-chloroethyl)-6,7-difluoro-1-(3-methylphenyl)benzimidazole
CID 63547243
2-(chloromethyl)-6,7-difluoro-1-(4-methylpentyl)benzimidazole
CID 63004461
2-[2-(1-chloroethyl)-6,7-difluorobenzimidazol-1-yl]-N-ethylpropanamide
CID 62533908

Frequently Asked Questions

What is the IUPAC name of 2-(1-chloroethyl)-6,7-difluoro-1-(2-propan-2-yloxyethyl)benzimidazole?
The IUPAC name of 2-(1-chloroethyl)-6,7-difluoro-1-(2-propan-2-yloxyethyl)benzimidazole (CID 104763347) is 2-(1-chloroethyl)-6,7-difluoro-1-(2-propan-2-yloxyethyl)benzimidazole.
What is the SMILES notation for 2-(1-chloroethyl)-6,7-difluoro-1-(2-propan-2-yloxyethyl)benzimidazole?
The canonical SMILES for 2-(1-chloroethyl)-6,7-difluoro-1-(2-propan-2-yloxyethyl)benzimidazole is CC(C)OCCn1c(C(C)Cl)nc2ccc(F)c(F)c21.
What is the InChIKey of 2-(1-chloroethyl)-6,7-difluoro-1-(2-propan-2-yloxyethyl)benzimidazole?
The InChIKey is QLXBOQNKEMOWCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClF2N2O/c1-8(2)20-7-6-19-13-11(18-14(19)9(3)15)5-4-10(16)12(13)17/h4-5,8-9H,6-7H2,1-3H3.
What are the key properties of 2-(1-chloroethyl)-6,7-difluoro-1-(2-propan-2-yloxyethyl)benzimidazole?
2-(1-chloroethyl)-6,7-difluoro-1-(2-propan-2-yloxyethyl)benzimidazole has a molecular weight of 302.75 g/mol, XLogP of 4.04, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-chloroethyl)-6,7-difluoro-1-(2-propan-2-yloxyethyl)benzimidazole is sourced from PubChem (CID 104763347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).