1-[(2-fluorophenyl)methyl]-3-(4-nitrophenyl)urea

C14H12FN3O3 — CID 2955413

IUPAC1-[(2-fluorophenyl)methyl]-3-(4-nitrophenyl)urea
SMILESO=C(NCc1ccccc1F)Nc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C14H12FN3O3/c15-13-4-2-1-3-10(13)9-16-14(19)17-11-5-7-12(8-6-11)18(20)21/h1-8H,9H2,(H2,16,17,19)
InChIKeyVKDOXMXUYSOCMZ-UHFFFAOYSA-N
MW289.27 g/mol
LogP3.06
Rot. Bonds4

About 1-[(2-fluorophenyl)methyl]-3-(4-nitrophenyl)urea

1-[(2-fluorophenyl)methyl]-3-(4-nitrophenyl)urea (PubChem CID 2955413) has the molecular formula C14H12FN3O3 and a molecular weight of 289.27 g/mol. Its IUPAC name is 1-[(2-fluorophenyl)methyl]-3-(4-nitrophenyl)urea.

Molecular Properties

Compound Name1-[(2-fluorophenyl)methyl]-3-(4-nitrophenyl)urea
PubChem CID2955413
Molecular FormulaC14H12FN3O3
Molecular Weight289.27 g/mol
Exact Mass289.09
IUPAC Name1-[(2-fluorophenyl)methyl]-3-(4-nitrophenyl)urea
SMILESO=C(NCc1ccccc1F)Nc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C14H12FN3O3/c15-13-4-2-1-3-10(13)9-16-14(19)17-11-5-7-12(8-6-11)18(20)21/h1-8H,9H2,(H2,16,17,19)
InChIKeyVKDOXMXUYSOCMZ-UHFFFAOYSA-N
XLogP3.06
TPSA84.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.27
LogP ≤ 53.06
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

4,4'-Dinitrocarbanilide
CID 9509
1-(4-Fluorobenzyl)-3-phenylurea
CID 896691
N-(4-nitrophenyl)-3,4-dihydroisoquinoline-2(1H)-carboxamide
CID 2903278
1-(4-Fluorophenyl)-3-(4-phenylbutyl)urea
CID 24818667
N-(4-nitrophenyl)piperidine-1-carboxamide
CID 270383
1-Phenyl-3-(3-phenylpropyl)urea
CID 280361
1-(4-Nitrophenyl)-3-phenylurea
CID 233601
1,1-Diethyl-3-(4-nitrophenyl)urea
CID 270326
1-Benzyl-3-phenylurea
CID 280363
1,1-Dibenzyl-3-(3-nitrophenyl)urea
CID 4415058
N-benzyl-4-nitroaniline
CID 84342
1-Cyclohexyl-3-(4-nitrophenyl)urea
CID 4299916

Frequently Asked Questions

What is the IUPAC name of 1-[(2-fluorophenyl)methyl]-3-(4-nitrophenyl)urea?
The IUPAC name of 1-[(2-fluorophenyl)methyl]-3-(4-nitrophenyl)urea (CID 2955413) is 1-[(2-fluorophenyl)methyl]-3-(4-nitrophenyl)urea.
What is the SMILES notation for 1-[(2-fluorophenyl)methyl]-3-(4-nitrophenyl)urea?
The canonical SMILES for 1-[(2-fluorophenyl)methyl]-3-(4-nitrophenyl)urea is O=C(NCc1ccccc1F)Nc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 1-[(2-fluorophenyl)methyl]-3-(4-nitrophenyl)urea?
The InChIKey is VKDOXMXUYSOCMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12FN3O3/c15-13-4-2-1-3-10(13)9-16-14(19)17-11-5-7-12(8-6-11)18(20)21/h1-8H,9H2,(H2,16,17,19).
What are the key properties of 1-[(2-fluorophenyl)methyl]-3-(4-nitrophenyl)urea?
1-[(2-fluorophenyl)methyl]-3-(4-nitrophenyl)urea has a molecular weight of 289.27 g/mol, XLogP of 3.06, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-fluorophenyl)methyl]-3-(4-nitrophenyl)urea is sourced from PubChem (CID 2955413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).