1-[5-chloro-2-(trifluoromethyl)-1,3-benzodioxol-2-yl]-3-(4-fluoro-2-nitrophenyl)urea

C15H8ClF4N3O5 — CID 5211577

IUPAC1-[5-chloro-2-(trifluoromethyl)-1,3-benzodioxol-2-yl]-3-(4-fluoro-2-nitrophenyl)urea
SMILESO=C(Nc1ccc(F)cc1[N+](=O)[O-])NC1(C(F)(F)F)Oc2ccc(Cl)cc2O1
InChIInChI=1S/C15H8ClF4N3O5/c16-7-1-4-11-12(5-7)28-15(27-11,14(18,19)20)22-13(24)21-9-3-2-8(17)6-10(9)23(25)26/h1-6H,(H2,21,22,24)
InChIKeySGWTVSKHSGJZLY-UHFFFAOYSA-N
MW421.69 g/mol
LogP4.20
Rot. Bonds3

About 1-[5-chloro-2-(trifluoromethyl)-1,3-benzodioxol-2-yl]-3-(4-fluoro-2-nitrophenyl)urea

1-[5-chloro-2-(trifluoromethyl)-1,3-benzodioxol-2-yl]-3-(4-fluoro-2-nitrophenyl)urea (PubChem CID 5211577) has the molecular formula C15H8ClF4N3O5 and a molecular weight of 421.69 g/mol. Its IUPAC name is 1-[5-chloro-2-(trifluoromethyl)-1,3-benzodioxol-2-yl]-3-(4-fluoro-2-nitrophenyl)urea.

Molecular Properties

Compound Name1-[5-chloro-2-(trifluoromethyl)-1,3-benzodioxol-2-yl]-3-(4-fluoro-2-nitrophenyl)urea
PubChem CID5211577
Molecular FormulaC15H8ClF4N3O5
Molecular Weight421.69 g/mol
Exact Mass421.01
IUPAC Name1-[5-chloro-2-(trifluoromethyl)-1,3-benzodioxol-2-yl]-3-(4-fluoro-2-nitrophenyl)urea
SMILESO=C(Nc1ccc(F)cc1[N+](=O)[O-])NC1(C(F)(F)F)Oc2ccc(Cl)cc2O1
InChIInChI=1S/C15H8ClF4N3O5/c16-7-1-4-11-12(5-7)28-15(27-11,14(18,19)20)22-13(24)21-9-3-2-8(17)6-10(9)23(25)26/h1-6H,(H2,21,22,24)
InChIKeySGWTVSKHSGJZLY-UHFFFAOYSA-N
XLogP4.20
TPSA102.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.69
LogP ≤ 54.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-(4-fluoro-3-nitrophenyl)-3-[2-(trifluoromethyl)-1,3-benzodioxol-2-yl]urea
CID 2051828
dimethyl 2-[[5-chloro-2-(trifluoromethyl)-1,3-benzodioxol-2-yl]carbamoylamino]benzene-1,4-dicarboxylate
CID 5192460
dimethyl 2-[[(2S)-5-chloro-2-(trifluoromethyl)-1,3-benzodioxol-2-yl]carbamoylamino]benzene-1,4-dicarboxylate
CID 2160723
1-(4-bromo-3-methylphenyl)-3-[(2R)-5-chloro-2-(trifluoromethyl)-1,3-benzodioxol-2-yl]urea
CID 2160674
1-[5-chloro-2-(trifluoromethyl)-1,3-benzodioxol-2-yl]-3-cyclododecylurea
CID 3623231
1-tert-butyl-3-(4-chloro-2-nitrophenyl)urea
CID 113218543
(4-fluoro-2-nitrophenyl)urea
CID 69476086
3-[[(2S)-5-chloro-2-(trifluoromethyl)-1,3-benzodioxol-2-yl]carbamoylamino]propyl-dimethylazanium
CID 2160751
1-(4-chloro-2-nitrophenyl)-3-dichlorophosphorylurea
CID 91621927
S-phenyl N-[(2R)-5-chloro-2-(trifluoromethyl)-1,3-benzodioxol-2-yl]carbamothioate
CID 1101688
5-chloro-N-(4-fluoro-2-nitrophenyl)-2-methoxybenzamide
CID 56827700
N-[(2R)-5-chloro-2-(trichloromethyl)-1,3-benzodioxol-2-yl]-2,2,2-trifluoroacetamide
CID 7025017

Frequently Asked Questions

What is the IUPAC name of 1-[5-chloro-2-(trifluoromethyl)-1,3-benzodioxol-2-yl]-3-(4-fluoro-2-nitrophenyl)urea?
The IUPAC name of 1-[5-chloro-2-(trifluoromethyl)-1,3-benzodioxol-2-yl]-3-(4-fluoro-2-nitrophenyl)urea (CID 5211577) is 1-[5-chloro-2-(trifluoromethyl)-1,3-benzodioxol-2-yl]-3-(4-fluoro-2-nitrophenyl)urea.
What is the SMILES notation for 1-[5-chloro-2-(trifluoromethyl)-1,3-benzodioxol-2-yl]-3-(4-fluoro-2-nitrophenyl)urea?
The canonical SMILES for 1-[5-chloro-2-(trifluoromethyl)-1,3-benzodioxol-2-yl]-3-(4-fluoro-2-nitrophenyl)urea is O=C(Nc1ccc(F)cc1[N+](=O)[O-])NC1(C(F)(F)F)Oc2ccc(Cl)cc2O1.
What is the InChIKey of 1-[5-chloro-2-(trifluoromethyl)-1,3-benzodioxol-2-yl]-3-(4-fluoro-2-nitrophenyl)urea?
The InChIKey is SGWTVSKHSGJZLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H8ClF4N3O5/c16-7-1-4-11-12(5-7)28-15(27-11,14(18,19)20)22-13(24)21-9-3-2-8(17)6-10(9)23(25)26/h1-6H,(H2,21,22,24).
What are the key properties of 1-[5-chloro-2-(trifluoromethyl)-1,3-benzodioxol-2-yl]-3-(4-fluoro-2-nitrophenyl)urea?
1-[5-chloro-2-(trifluoromethyl)-1,3-benzodioxol-2-yl]-3-(4-fluoro-2-nitrophenyl)urea has a molecular weight of 421.69 g/mol, XLogP of 4.20, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-chloro-2-(trifluoromethyl)-1,3-benzodioxol-2-yl]-3-(4-fluoro-2-nitrophenyl)urea is sourced from PubChem (CID 5211577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).