1-(2-fluoro-4-nitrophenyl)-3-(2,2,2-trifluoroethyl)urea

C9H7F4N3O3 — CID 116655173

IUPAC1-(2-fluoro-4-nitrophenyl)-3-(2,2,2-trifluoroethyl)urea
SMILESO=C(NCC(F)(F)F)Nc1ccc([N+](=O)[O-])cc1F
InChIInChI=1S/C9H7F4N3O3/c10-6-3-5(16(18)19)1-2-7(6)15-8(17)14-4-9(11,12)13/h1-3H,4H2,(H2,14,15,17)
InChIKeyKNABYPPORLRUNB-UHFFFAOYSA-N
MW281.17 g/mol
LogP2.42
Rot. Bonds3

About 1-(2-fluoro-4-nitrophenyl)-3-(2,2,2-trifluoroethyl)urea

1-(2-fluoro-4-nitrophenyl)-3-(2,2,2-trifluoroethyl)urea (PubChem CID 116655173) has the molecular formula C9H7F4N3O3 and a molecular weight of 281.17 g/mol. Its IUPAC name is 1-(2-fluoro-4-nitrophenyl)-3-(2,2,2-trifluoroethyl)urea.

Molecular Properties

Compound Name1-(2-fluoro-4-nitrophenyl)-3-(2,2,2-trifluoroethyl)urea
PubChem CID116655173
Molecular FormulaC9H7F4N3O3
Molecular Weight281.17 g/mol
Exact Mass281.04
IUPAC Name1-(2-fluoro-4-nitrophenyl)-3-(2,2,2-trifluoroethyl)urea
SMILESO=C(NCC(F)(F)F)Nc1ccc([N+](=O)[O-])cc1F
InChIInChI=1S/C9H7F4N3O3/c10-6-3-5(16(18)19)1-2-7(6)15-8(17)14-4-9(11,12)13/h1-3H,4H2,(H2,14,15,17)
InChIKeyKNABYPPORLRUNB-UHFFFAOYSA-N
XLogP2.42
TPSA84.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.17
LogP ≤ 52.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-(2-chloro-5-nitrophenyl)-3-(2,2,2-trifluoroethyl)urea
CID 116655175
1-(4-methyl-2-nitrophenyl)-3-(2,2,2-trifluoroethyl)urea
CID 116657554
3-[(2-fluoro-5-nitrophenyl)carbamoylamino]-2-hydroxy-2-methylpropanoic acid
CID 66177625
(2S)-2-amino-N-(2-fluoro-4-nitrophenyl)butanamide
CID 79023514
N-(2-fluoro-4-nitrophenyl)-2-[(2-methylpropan-2-yl)oxy]acetamide
CID 112605418
N-(2,2-dimethylpropyl)-2-fluoro-4-nitroaniline
CID 61167832
3-(ethylamino)-N-(2-fluoro-4-nitrophenyl)-2-methylpropanamide
CID 62837323
1-(2-fluoro-4-nitrophenyl)-3-(4-sulfamoylphenyl)urea
CID 141330135
2-(2-fluoro-4-nitroanilino)ethene-1,1,2-tricarbonitrile
CID 168606099
2-bromo-4-nitro-N-(2,2,2-trifluoroethyl)benzamide
CID 155490129
3-[(2-bromo-4-nitrophenyl)carbamoylamino]-2-hydroxy-2-methylpropanoic acid
CID 107810900
4-amino-N-(2-fluoro-4-nitrophenyl)-3-methoxybutanamide
CID 103155684

Frequently Asked Questions

What is the IUPAC name of 1-(2-fluoro-4-nitrophenyl)-3-(2,2,2-trifluoroethyl)urea?
The IUPAC name of 1-(2-fluoro-4-nitrophenyl)-3-(2,2,2-trifluoroethyl)urea (CID 116655173) is 1-(2-fluoro-4-nitrophenyl)-3-(2,2,2-trifluoroethyl)urea.
What is the SMILES notation for 1-(2-fluoro-4-nitrophenyl)-3-(2,2,2-trifluoroethyl)urea?
The canonical SMILES for 1-(2-fluoro-4-nitrophenyl)-3-(2,2,2-trifluoroethyl)urea is O=C(NCC(F)(F)F)Nc1ccc([N+](=O)[O-])cc1F.
What is the InChIKey of 1-(2-fluoro-4-nitrophenyl)-3-(2,2,2-trifluoroethyl)urea?
The InChIKey is KNABYPPORLRUNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7F4N3O3/c10-6-3-5(16(18)19)1-2-7(6)15-8(17)14-4-9(11,12)13/h1-3H,4H2,(H2,14,15,17).
What are the key properties of 1-(2-fluoro-4-nitrophenyl)-3-(2,2,2-trifluoroethyl)urea?
1-(2-fluoro-4-nitrophenyl)-3-(2,2,2-trifluoroethyl)urea has a molecular weight of 281.17 g/mol, XLogP of 2.42, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-fluoro-4-nitrophenyl)-3-(2,2,2-trifluoroethyl)urea is sourced from PubChem (CID 116655173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).