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

C15H9F4N3O5 — CID 2051828

IUPAC1-(4-fluoro-3-nitrophenyl)-3-[2-(trifluoromethyl)-1,3-benzodioxol-2-yl]urea
SMILESO=C(Nc1ccc(F)c([N+](=O)[O-])c1)NC1(C(F)(F)F)Oc2ccccc2O1
InChIInChI=1S/C15H9F4N3O5/c16-9-6-5-8(7-10(9)22(24)25)20-13(23)21-15(14(17,18)19)26-11-3-1-2-4-12(11)27-15/h1-7H,(H2,20,21,23)
InChIKeySNOZNVHRGPFIFU-UHFFFAOYSA-N
MW387.25 g/mol
LogP3.54
Rot. Bonds3

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

1-(4-fluoro-3-nitrophenyl)-3-[2-(trifluoromethyl)-1,3-benzodioxol-2-yl]urea (PubChem CID 2051828) has the molecular formula C15H9F4N3O5 and a molecular weight of 387.25 g/mol. Its IUPAC name is 1-(4-fluoro-3-nitrophenyl)-3-[2-(trifluoromethyl)-1,3-benzodioxol-2-yl]urea.

Molecular Properties

Compound Name1-(4-fluoro-3-nitrophenyl)-3-[2-(trifluoromethyl)-1,3-benzodioxol-2-yl]urea
PubChem CID2051828
Molecular FormulaC15H9F4N3O5
Molecular Weight387.25 g/mol
Exact Mass387.05
IUPAC Name1-(4-fluoro-3-nitrophenyl)-3-[2-(trifluoromethyl)-1,3-benzodioxol-2-yl]urea
SMILESO=C(Nc1ccc(F)c([N+](=O)[O-])c1)NC1(C(F)(F)F)Oc2ccccc2O1
InChIInChI=1S/C15H9F4N3O5/c16-9-6-5-8(7-10(9)22(24)25)20-13(23)21-15(14(17,18)19)26-11-3-1-2-4-12(11)27-15/h1-7H,(H2,20,21,23)
InChIKeySNOZNVHRGPFIFU-UHFFFAOYSA-N
XLogP3.54
TPSA102.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.25
LogP ≤ 53.54
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-[5-chloro-2-(trifluoromethyl)-1,3-benzodioxol-2-yl]-3-(4-fluoro-2-nitrophenyl)urea
CID 5211577
1-(4-sulfamoylphenyl)-3-[2-(trifluoromethyl)-1,3-benzodioxol-2-yl]urea
CID 1179235
1-(4-fluoro-3-nitrophenyl)-3-(3-fluorophenyl)urea
CID 4189707
(4-fluoro-3-nitrophenyl)carbamic acid
CID 22238368
1-(4-bromo-2,6-dimethylphenyl)-3-[2-(trifluoromethyl)-1,3-benzodioxol-2-yl]urea
CID 2160634
2-amino-3,3,3-trifluoro-N-(4-fluoro-3-nitrophenyl)-2-methylpropanamide
CID 79796657
1-cyclopentyl-3-(4-fluoro-3-nitrophenyl)urea
CID 107812710
1-(3-piperidin-1-ylsulfonylphenyl)-3-[2-(trifluoromethyl)-1,3-benzodioxol-2-yl]urea
CID 3671373
N-(4-fluoro-3-nitrophenyl)-2-(2-fluorophenoxy)acetamide
CID 7478517
naphthalen-2-yl N-(4-fluoro-3-nitrophenyl)carbamate
CID 4307047
N,N'-bis(4-fluoro-3-nitrophenyl)pentanediamide
CID 4303961
N-(4-fluoro-3-nitrophenyl)prop-2-enamide
CID 43422996

Frequently Asked Questions

What is the IUPAC name of 1-(4-fluoro-3-nitrophenyl)-3-[2-(trifluoromethyl)-1,3-benzodioxol-2-yl]urea?
The IUPAC name of 1-(4-fluoro-3-nitrophenyl)-3-[2-(trifluoromethyl)-1,3-benzodioxol-2-yl]urea (CID 2051828) is 1-(4-fluoro-3-nitrophenyl)-3-[2-(trifluoromethyl)-1,3-benzodioxol-2-yl]urea.
What is the SMILES notation for 1-(4-fluoro-3-nitrophenyl)-3-[2-(trifluoromethyl)-1,3-benzodioxol-2-yl]urea?
The canonical SMILES for 1-(4-fluoro-3-nitrophenyl)-3-[2-(trifluoromethyl)-1,3-benzodioxol-2-yl]urea is O=C(Nc1ccc(F)c([N+](=O)[O-])c1)NC1(C(F)(F)F)Oc2ccccc2O1.
What is the InChIKey of 1-(4-fluoro-3-nitrophenyl)-3-[2-(trifluoromethyl)-1,3-benzodioxol-2-yl]urea?
The InChIKey is SNOZNVHRGPFIFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9F4N3O5/c16-9-6-5-8(7-10(9)22(24)25)20-13(23)21-15(14(17,18)19)26-11-3-1-2-4-12(11)27-15/h1-7H,(H2,20,21,23).
What are the key properties of 1-(4-fluoro-3-nitrophenyl)-3-[2-(trifluoromethyl)-1,3-benzodioxol-2-yl]urea?
1-(4-fluoro-3-nitrophenyl)-3-[2-(trifluoromethyl)-1,3-benzodioxol-2-yl]urea has a molecular weight of 387.25 g/mol, XLogP of 3.54, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluoro-3-nitrophenyl)-3-[2-(trifluoromethyl)-1,3-benzodioxol-2-yl]urea is sourced from PubChem (CID 2051828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).