2-[5-chloro-2-(2-chloroethyl)-6-fluorobenzimidazol-1-yl]ethylurea

C12H13Cl2FN4O — CID 83115130

IUPAC2-[5-chloro-2-(2-chloroethyl)-6-fluorobenzimidazol-1-yl]ethylurea
SMILESNC(=O)NCCn1c(CCCl)nc2cc(Cl)c(F)cc21
InChIInChI=1S/C12H13Cl2FN4O/c13-2-1-11-18-9-5-7(14)8(15)6-10(9)19(11)4-3-17-12(16)20/h5-6H,1-4H2,(H3,16,17,20)
InChIKeyZHDFIXPGUCJVPZ-UHFFFAOYSA-N
MW319.17 g/mol
LogP2.28
Rot. Bonds5

About 2-[5-chloro-2-(2-chloroethyl)-6-fluorobenzimidazol-1-yl]ethylurea

2-[5-chloro-2-(2-chloroethyl)-6-fluorobenzimidazol-1-yl]ethylurea (PubChem CID 83115130) has the molecular formula C12H13Cl2FN4O and a molecular weight of 319.17 g/mol. Its IUPAC name is 2-[5-chloro-2-(2-chloroethyl)-6-fluorobenzimidazol-1-yl]ethylurea.

Molecular Properties

Compound Name2-[5-chloro-2-(2-chloroethyl)-6-fluorobenzimidazol-1-yl]ethylurea
PubChem CID83115130
Molecular FormulaC12H13Cl2FN4O
Molecular Weight319.17 g/mol
Exact Mass318.05
IUPAC Name2-[5-chloro-2-(2-chloroethyl)-6-fluorobenzimidazol-1-yl]ethylurea
SMILESNC(=O)NCCn1c(CCCl)nc2cc(Cl)c(F)cc21
InChIInChI=1S/C12H13Cl2FN4O/c13-2-1-11-18-9-5-7(14)8(15)6-10(9)19(11)4-3-17-12(16)20/h5-6H,1-4H2,(H3,16,17,20)
InChIKeyZHDFIXPGUCJVPZ-UHFFFAOYSA-N
XLogP2.28
TPSA72.94 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.17
LogP ≤ 52.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[5-chloro-2-(chloromethyl)benzimidazol-1-yl]ethylurea
CID 83115048
5-[[5-chloro-2-(2-chloroethyl)-6-fluorobenzimidazol-1-yl]methyl]pyrrolidin-2-one
CID 66109854
5-chloro-2-(2-chloroethyl)-1-(cyclopropylmethyl)-6-fluorobenzimidazole
CID 66077348
3-[2-[2-(2-chloroethyl)-6-fluorobenzimidazol-1-yl]ethyl]-1,1-dimethylurea
CID 83112604
3-[5-chloro-2-(chloromethyl)-6-fluorobenzimidazol-1-yl]-N-methylpropanamide
CID 66110041
N-[2-[5-bromo-2-(2-chloroethyl)benzimidazol-1-yl]ethyl]acetamide
CID 43667678
5-chloro-2-(2-chloroethyl)-6-fluoro-1-[(1-methylcyclopentyl)methyl]benzimidazole
CID 66112399
N-[2-[2-(2-chloroethyl)-5-fluoro-6-methylbenzimidazol-1-yl]ethyl]methanesulfonamide
CID 103593423
2-[5-chloro-2-(2-chloroethyl)-6-fluorobenzimidazol-1-yl]-N,N-dimethylpropanamide
CID 66112385
N-[2-[2-(2-chloroethyl)-4-fluorobenzimidazol-1-yl]ethyl]acetamide
CID 60788652
3-[2-(2-chloroethyl)-6-fluorobenzimidazol-1-yl]-N-propylpropanamide
CID 62375851
2-[5-chloro-2-(chloromethyl)-6-fluorobenzimidazol-1-yl]-2-methylpropanamide
CID 66111023

Frequently Asked Questions

What is the IUPAC name of 2-[5-chloro-2-(2-chloroethyl)-6-fluorobenzimidazol-1-yl]ethylurea?
The IUPAC name of 2-[5-chloro-2-(2-chloroethyl)-6-fluorobenzimidazol-1-yl]ethylurea (CID 83115130) is 2-[5-chloro-2-(2-chloroethyl)-6-fluorobenzimidazol-1-yl]ethylurea.
What is the SMILES notation for 2-[5-chloro-2-(2-chloroethyl)-6-fluorobenzimidazol-1-yl]ethylurea?
The canonical SMILES for 2-[5-chloro-2-(2-chloroethyl)-6-fluorobenzimidazol-1-yl]ethylurea is NC(=O)NCCn1c(CCCl)nc2cc(Cl)c(F)cc21.
What is the InChIKey of 2-[5-chloro-2-(2-chloroethyl)-6-fluorobenzimidazol-1-yl]ethylurea?
The InChIKey is ZHDFIXPGUCJVPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13Cl2FN4O/c13-2-1-11-18-9-5-7(14)8(15)6-10(9)19(11)4-3-17-12(16)20/h5-6H,1-4H2,(H3,16,17,20).
What are the key properties of 2-[5-chloro-2-(2-chloroethyl)-6-fluorobenzimidazol-1-yl]ethylurea?
2-[5-chloro-2-(2-chloroethyl)-6-fluorobenzimidazol-1-yl]ethylurea has a molecular weight of 319.17 g/mol, XLogP of 2.28, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-chloro-2-(2-chloroethyl)-6-fluorobenzimidazol-1-yl]ethylurea is sourced from PubChem (CID 83115130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).