1-(1,3-benzodioxol-5-yl)-3-(4-chloro-2-fluorophenyl)urea

C14H10ClFN2O3 — CID 6465931

IUPAC1-(1,3-benzodioxol-5-yl)-3-(4-chloro-2-fluorophenyl)urea
SMILESO=C(Nc1ccc2c(c1)OCO2)Nc1ccc(Cl)cc1F
InChIInChI=1S/C14H10ClFN2O3/c15-8-1-3-11(10(16)5-8)18-14(19)17-9-2-4-12-13(6-9)21-7-20-12/h1-6H,7H2,(H2,17,18,19)
InChIKeyAIIWHHVRBBOXIW-UHFFFAOYSA-N
MW308.70 g/mol
LogP3.85
Rot. Bonds2

About 1-(1,3-benzodioxol-5-yl)-3-(4-chloro-2-fluorophenyl)urea

1-(1,3-benzodioxol-5-yl)-3-(4-chloro-2-fluorophenyl)urea (PubChem CID 6465931) has the molecular formula C14H10ClFN2O3 and a molecular weight of 308.70 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-yl)-3-(4-chloro-2-fluorophenyl)urea.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-yl)-3-(4-chloro-2-fluorophenyl)urea
PubChem CID6465931
Molecular FormulaC14H10ClFN2O3
Molecular Weight308.70 g/mol
Exact Mass308.04
IUPAC Name1-(1,3-benzodioxol-5-yl)-3-(4-chloro-2-fluorophenyl)urea
SMILESO=C(Nc1ccc2c(c1)OCO2)Nc1ccc(Cl)cc1F
InChIInChI=1S/C14H10ClFN2O3/c15-8-1-3-11(10(16)5-8)18-14(19)17-9-2-4-12-13(6-9)21-7-20-12/h1-6H,7H2,(H2,17,18,19)
InChIKeyAIIWHHVRBBOXIW-UHFFFAOYSA-N
XLogP3.85
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.70
LogP ≤ 53.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-(1,3-benzodioxol-5-yl)-3-(5-chloro-2-fluorophenyl)urea
CID 46860085
1-(1,3-benzodioxol-5-yl)-3-(3,4-difluorophenyl)urea
CID 6468432
1-(1,3-benzodioxol-5-yl)-3-(4-hydroxyphenyl)urea
CID 14545057
N-(1,3-benzodioxol-5-ylmethyl)-N'-(4-chloro-2-fluorophenyl)oxamide
CID 44999501
1-(1,3-benzodioxol-5-yl)-3-[2-(2,4-dichlorophenyl)ethyl]urea
CID 110372008
N-[2-(1,3-benzodioxol-5-yl)ethyl]-N'-(4-chloro-2-fluorophenyl)oxamide
CID 86996452
1-(1,3-benzodioxol-5-yl)-3-(4-fluoroanilino)urea
CID 10589488
1-(1,3-benzodioxol-5-yl)-3-(4-methylsulfanylphenyl)urea
CID 46860083
N-(1,3-benzodioxol-5-yl)-N'-(3,5-dichlorophenyl)oxamide
CID 108531049
1-N-(1,3-benzodioxol-5-yl)-3-N-(2,4-difluorophenyl)benzene-1,3-dicarboxamide
CID 109057767
N-(1,3-benzodioxol-5-yl)-2,4-dichloro-5-fluorobenzamide
CID 9191596
1-(1,3-benzodioxol-5-yl)-3-[(2-chlorophenyl)methyl]urea
CID 35524616

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-yl)-3-(4-chloro-2-fluorophenyl)urea?
The IUPAC name of 1-(1,3-benzodioxol-5-yl)-3-(4-chloro-2-fluorophenyl)urea (CID 6465931) is 1-(1,3-benzodioxol-5-yl)-3-(4-chloro-2-fluorophenyl)urea.
What is the SMILES notation for 1-(1,3-benzodioxol-5-yl)-3-(4-chloro-2-fluorophenyl)urea?
The canonical SMILES for 1-(1,3-benzodioxol-5-yl)-3-(4-chloro-2-fluorophenyl)urea is O=C(Nc1ccc2c(c1)OCO2)Nc1ccc(Cl)cc1F.
What is the InChIKey of 1-(1,3-benzodioxol-5-yl)-3-(4-chloro-2-fluorophenyl)urea?
The InChIKey is AIIWHHVRBBOXIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10ClFN2O3/c15-8-1-3-11(10(16)5-8)18-14(19)17-9-2-4-12-13(6-9)21-7-20-12/h1-6H,7H2,(H2,17,18,19).
What are the key properties of 1-(1,3-benzodioxol-5-yl)-3-(4-chloro-2-fluorophenyl)urea?
1-(1,3-benzodioxol-5-yl)-3-(4-chloro-2-fluorophenyl)urea has a molecular weight of 308.70 g/mol, XLogP of 3.85, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-yl)-3-(4-chloro-2-fluorophenyl)urea is sourced from PubChem (CID 6465931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).