1-(3H-benzimidazol-5-yl)-3-(3-chloro-4-fluorophenyl)urea

C14H10ClFN4O — CID 108885972

IUPAC1-(3H-benzimidazol-5-yl)-3-(3-chloro-4-fluorophenyl)urea
SMILESO=C(Nc1ccc(F)c(Cl)c1)Nc1ccc2nc[nH]c2c1
InChIInChI=1S/C14H10ClFN4O/c15-10-5-8(1-3-11(10)16)19-14(21)20-9-2-4-12-13(6-9)18-7-17-12/h1-7H,(H,17,18)(H2,19,20,21)
InChIKeyIYHJIZWGKDQPPV-UHFFFAOYSA-N
MW304.71 g/mol
LogP4.00
Rot. Bonds2

About 1-(3H-benzimidazol-5-yl)-3-(3-chloro-4-fluorophenyl)urea

1-(3H-benzimidazol-5-yl)-3-(3-chloro-4-fluorophenyl)urea (PubChem CID 108885972) has the molecular formula C14H10ClFN4O and a molecular weight of 304.71 g/mol. Its IUPAC name is 1-(3H-benzimidazol-5-yl)-3-(3-chloro-4-fluorophenyl)urea.

Molecular Properties

Compound Name1-(3H-benzimidazol-5-yl)-3-(3-chloro-4-fluorophenyl)urea
PubChem CID108885972
Molecular FormulaC14H10ClFN4O
Molecular Weight304.71 g/mol
Exact Mass304.05
IUPAC Name1-(3H-benzimidazol-5-yl)-3-(3-chloro-4-fluorophenyl)urea
SMILESO=C(Nc1ccc(F)c(Cl)c1)Nc1ccc2nc[nH]c2c1
InChIInChI=1S/C14H10ClFN4O/c15-10-5-8(1-3-11(10)16)19-14(21)20-9-2-4-12-13(6-9)18-7-17-12/h1-7H,(H,17,18)(H2,19,20,21)
InChIKeyIYHJIZWGKDQPPV-UHFFFAOYSA-N
XLogP4.00
TPSA69.81 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.71
LogP ≤ 54.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

1-(3H-benzimidazol-5-yl)-3-(2,4-difluorophenyl)urea
CID 108886039
1-(3H-benzimidazol-5-yl)-3-(4-hydroxyphenyl)urea
CID 108885789
1-(3H-benzimidazol-5-yl)-3-(4-iodophenyl)urea
CID 108886002
1-amino-3-(3H-benzimidazol-5-yl)urea
CID 115192411
N-(3H-benzimidazol-5-yl)carbamoyl chloride
CID 115194411
N-(3-chloro-4-fluorophenyl)-3H-benzimidazole-5-sulfonamide
CID 110760029
1-(3H-benzimidazol-5-yl)-3-(1H-indazol-6-yl)urea
CID 108885965
1-(3H-benzimidazol-5-yl)-3-(2,6-dimethylphenyl)urea
CID 108886016
N-(3H-benzimidazol-5-yl)-2-fluorobenzamide
CID 110724315
N'-(3H-benzimidazol-5-yl)-N-[4-chloro-3-(trifluoromethyl)phenyl]oxamide
CID 108515847
N-(3-chloro-4-hydroxyphenyl)-3H-benzimidazole-5-carboxamide
CID 64788874
1-(3H-benzimidazol-5-yl)-3-(3-methoxyphenyl)urea
CID 108869161

Frequently Asked Questions

What is the IUPAC name of 1-(3H-benzimidazol-5-yl)-3-(3-chloro-4-fluorophenyl)urea?
The IUPAC name of 1-(3H-benzimidazol-5-yl)-3-(3-chloro-4-fluorophenyl)urea (CID 108885972) is 1-(3H-benzimidazol-5-yl)-3-(3-chloro-4-fluorophenyl)urea.
What is the SMILES notation for 1-(3H-benzimidazol-5-yl)-3-(3-chloro-4-fluorophenyl)urea?
The canonical SMILES for 1-(3H-benzimidazol-5-yl)-3-(3-chloro-4-fluorophenyl)urea is O=C(Nc1ccc(F)c(Cl)c1)Nc1ccc2nc[nH]c2c1.
What is the InChIKey of 1-(3H-benzimidazol-5-yl)-3-(3-chloro-4-fluorophenyl)urea?
The InChIKey is IYHJIZWGKDQPPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10ClFN4O/c15-10-5-8(1-3-11(10)16)19-14(21)20-9-2-4-12-13(6-9)18-7-17-12/h1-7H,(H,17,18)(H2,19,20,21).
What are the key properties of 1-(3H-benzimidazol-5-yl)-3-(3-chloro-4-fluorophenyl)urea?
1-(3H-benzimidazol-5-yl)-3-(3-chloro-4-fluorophenyl)urea has a molecular weight of 304.71 g/mol, XLogP of 4.00, 2 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3H-benzimidazol-5-yl)-3-(3-chloro-4-fluorophenyl)urea is sourced from PubChem (CID 108885972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).