3-[2-[2-(2-chloroethyl)-6-fluorobenzimidazol-1-yl]ethyl]-1,1-dimethylurea

C14H18ClFN4O — CID 83112604

IUPAC3-[2-[2-(2-chloroethyl)-6-fluorobenzimidazol-1-yl]ethyl]-1,1-dimethylurea
SMILESCN(C)C(=O)NCCn1c(CCCl)nc2ccc(F)cc21
InChIInChI=1S/C14H18ClFN4O/c1-19(2)14(21)17-7-8-20-12-9-10(16)3-4-11(12)18-13(20)5-6-15/h3-4,9H,5-8H2,1-2H3,(H,17,21)
InChIKeySKRJRKLUQYDDLM-UHFFFAOYSA-N
MW312.78 g/mol
LogP2.23
Rot. Bonds5

About 3-[2-[2-(2-chloroethyl)-6-fluorobenzimidazol-1-yl]ethyl]-1,1-dimethylurea

3-[2-[2-(2-chloroethyl)-6-fluorobenzimidazol-1-yl]ethyl]-1,1-dimethylurea (PubChem CID 83112604) has the molecular formula C14H18ClFN4O and a molecular weight of 312.78 g/mol. Its IUPAC name is 3-[2-[2-(2-chloroethyl)-6-fluorobenzimidazol-1-yl]ethyl]-1,1-dimethylurea.

Molecular Properties

Compound Name3-[2-[2-(2-chloroethyl)-6-fluorobenzimidazol-1-yl]ethyl]-1,1-dimethylurea
PubChem CID83112604
Molecular FormulaC14H18ClFN4O
Molecular Weight312.78 g/mol
Exact Mass312.12
IUPAC Name3-[2-[2-(2-chloroethyl)-6-fluorobenzimidazol-1-yl]ethyl]-1,1-dimethylurea
SMILESCN(C)C(=O)NCCn1c(CCCl)nc2ccc(F)cc21
InChIInChI=1S/C14H18ClFN4O/c1-19(2)14(21)17-7-8-20-12-9-10(16)3-4-11(12)18-13(20)5-6-15/h3-4,9H,5-8H2,1-2H3,(H,17,21)
InChIKeySKRJRKLUQYDDLM-UHFFFAOYSA-N
XLogP2.23
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.78
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[2-[6-chloro-2-(chloromethyl)benzimidazol-1-yl]ethyl]-1,1-dimethylurea
CID 83115200
3-[2-(2-chloroethyl)-6-fluorobenzimidazol-1-yl]-N-propylpropanamide
CID 62375851
N-[2-[2-(chloromethyl)-6-fluorobenzimidazol-1-yl]ethyl]acetamide
CID 62376522
2-(2-chloroethyl)-1-ethyl-6-fluorobenzimidazole
CID 62377536
2-[2-(2-chloroethyl)-6-fluorobenzimidazol-1-yl]-N-(2-methoxyethyl)-N-methylethanamine
CID 62845041
2-[5-chloro-2-(2-chloroethyl)-6-fluorobenzimidazol-1-yl]ethylurea
CID 83115130
2-(2-chloroethyl)-6-fluoro-1-[2-(3-methylbutoxy)ethyl]benzimidazole
CID 62376014
5-[2-[2-(2-chloroethyl)-6-fluorobenzimidazol-1-yl]ethyl]-3-methyl-1,2,4-oxadiazole
CID 106420320
N-[2-[5-bromo-2-(2-chloroethyl)benzimidazol-1-yl]ethyl]acetamide
CID 43667678
2-(chloromethyl)-6-fluoro-1-propylbenzimidazole
CID 62378241
2-(2-chloroethyl)-1-(3-cyclopentylpropyl)-6-fluorobenzimidazole
CID 106005321
N-[3-[2-(2-chloroethyl)-5-fluorobenzimidazol-1-yl]propyl]methanesulfonamide
CID 106339159

Frequently Asked Questions

What is the IUPAC name of 3-[2-[2-(2-chloroethyl)-6-fluorobenzimidazol-1-yl]ethyl]-1,1-dimethylurea?
The IUPAC name of 3-[2-[2-(2-chloroethyl)-6-fluorobenzimidazol-1-yl]ethyl]-1,1-dimethylurea (CID 83112604) is 3-[2-[2-(2-chloroethyl)-6-fluorobenzimidazol-1-yl]ethyl]-1,1-dimethylurea.
What is the SMILES notation for 3-[2-[2-(2-chloroethyl)-6-fluorobenzimidazol-1-yl]ethyl]-1,1-dimethylurea?
The canonical SMILES for 3-[2-[2-(2-chloroethyl)-6-fluorobenzimidazol-1-yl]ethyl]-1,1-dimethylurea is CN(C)C(=O)NCCn1c(CCCl)nc2ccc(F)cc21.
What is the InChIKey of 3-[2-[2-(2-chloroethyl)-6-fluorobenzimidazol-1-yl]ethyl]-1,1-dimethylurea?
The InChIKey is SKRJRKLUQYDDLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClFN4O/c1-19(2)14(21)17-7-8-20-12-9-10(16)3-4-11(12)18-13(20)5-6-15/h3-4,9H,5-8H2,1-2H3,(H,17,21).
What are the key properties of 3-[2-[2-(2-chloroethyl)-6-fluorobenzimidazol-1-yl]ethyl]-1,1-dimethylurea?
3-[2-[2-(2-chloroethyl)-6-fluorobenzimidazol-1-yl]ethyl]-1,1-dimethylurea has a molecular weight of 312.78 g/mol, XLogP of 2.23, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[2-(2-chloroethyl)-6-fluorobenzimidazol-1-yl]ethyl]-1,1-dimethylurea is sourced from PubChem (CID 83112604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).