2-(4-chlorobutyl)-4,5-difluoro-1H-benzimidazole

C11H11ClF2N2 — CID 112556642

IUPAC2-(4-chlorobutyl)-4,5-difluoro-1H-benzimidazole
SMILESFc1ccc2[nH]c(CCCCCl)nc2c1F
InChIInChI=1S/C11H11ClF2N2/c12-6-2-1-3-9-15-8-5-4-7(13)10(14)11(8)16-9/h4-5H,1-3,6H2,(H,15,16)
InChIKeyRWDPAYPJSZLLFX-UHFFFAOYSA-N
MW244.67 g/mol
LogP3.40
Rot. Bonds4

About 2-(4-chlorobutyl)-4,5-difluoro-1H-benzimidazole

2-(4-chlorobutyl)-4,5-difluoro-1H-benzimidazole (PubChem CID 112556642) has the molecular formula C11H11ClF2N2 and a molecular weight of 244.67 g/mol. Its IUPAC name is 2-(4-chlorobutyl)-4,5-difluoro-1H-benzimidazole.

Molecular Properties

Compound Name2-(4-chlorobutyl)-4,5-difluoro-1H-benzimidazole
PubChem CID112556642
Molecular FormulaC11H11ClF2N2
Molecular Weight244.67 g/mol
Exact Mass244.06
IUPAC Name2-(4-chlorobutyl)-4,5-difluoro-1H-benzimidazole
SMILESFc1ccc2[nH]c(CCCCCl)nc2c1F
InChIInChI=1S/C11H11ClF2N2/c12-6-2-1-3-9-15-8-5-4-7(13)10(14)11(8)16-9/h4-5H,1-3,6H2,(H,15,16)
InChIKeyRWDPAYPJSZLLFX-UHFFFAOYSA-N
XLogP3.40
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.67
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

5-(4,5-difluoro-1H-benzimidazol-2-yl)pentan-2-amine
CID 112556455
2-(cyclopropylmethyl)-4,5-difluoro-1H-benzimidazole
CID 112556693
2-[2-(4,5-difluoro-1H-benzimidazol-2-yl)ethyl]aniline
CID 107272709
2-(5-chloro-4-fluoro-1H-benzimidazol-2-yl)ethanamine
CID 126972905
N-[2-(4,5-difluoro-1H-benzimidazol-2-yl)ethyl]acetamide
CID 110477254
4,5-difluoro-2-[2-(3-methylphenoxy)ethyl]-1H-benzimidazole
CID 115911909
1-(4,5-difluoro-1H-benzimidazol-2-yl)-2-methylpropan-2-amine
CID 83857791
4-[(4,5-difluoro-1H-benzimidazol-2-yl)methyl]phenol
CID 112556656
3-[2-(4,5-difluoro-1H-benzimidazol-2-yl)ethyl]-1,1-dimethylurea
CID 110478751
5-chloro-2-(chloromethyl)-4-fluoro-1H-benzimidazole
CID 130658186
5-bromo-2-(4-chlorobutyl)-6-fluoro-1H-benzimidazole
CID 79631505
2-[(4,5-difluoro-1H-benzimidazol-2-yl)methoxy]aniline
CID 115911857

Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorobutyl)-4,5-difluoro-1H-benzimidazole?
The IUPAC name of 2-(4-chlorobutyl)-4,5-difluoro-1H-benzimidazole (CID 112556642) is 2-(4-chlorobutyl)-4,5-difluoro-1H-benzimidazole.
What is the SMILES notation for 2-(4-chlorobutyl)-4,5-difluoro-1H-benzimidazole?
The canonical SMILES for 2-(4-chlorobutyl)-4,5-difluoro-1H-benzimidazole is Fc1ccc2[nH]c(CCCCCl)nc2c1F.
What is the InChIKey of 2-(4-chlorobutyl)-4,5-difluoro-1H-benzimidazole?
The InChIKey is RWDPAYPJSZLLFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11ClF2N2/c12-6-2-1-3-9-15-8-5-4-7(13)10(14)11(8)16-9/h4-5H,1-3,6H2,(H,15,16).
What are the key properties of 2-(4-chlorobutyl)-4,5-difluoro-1H-benzimidazole?
2-(4-chlorobutyl)-4,5-difluoro-1H-benzimidazole has a molecular weight of 244.67 g/mol, XLogP of 3.40, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorobutyl)-4,5-difluoro-1H-benzimidazole is sourced from PubChem (CID 112556642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).