1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-(4-nitrophenyl)urea

C14H9F4N3O3 — CID 2955030

IUPAC1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-(4-nitrophenyl)urea
SMILESO=C(Nc1ccc([N+](=O)[O-])cc1)Nc1cc(C(F)(F)F)ccc1F
InChIInChI=1S/C14H9F4N3O3/c15-11-6-1-8(14(16,17)18)7-12(11)20-13(22)19-9-2-4-10(5-3-9)21(23)24/h1-7H,(H2,19,20,22)
InChIKeyMGFSPKQSEPFKQP-UHFFFAOYSA-N
MW343.24 g/mol
LogP4.40
Rot. Bonds3

About 1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-(4-nitrophenyl)urea

1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-(4-nitrophenyl)urea (PubChem CID 2955030) has the molecular formula C14H9F4N3O3 and a molecular weight of 343.24 g/mol. Its IUPAC name is 1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-(4-nitrophenyl)urea.

Molecular Properties

Compound Name1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-(4-nitrophenyl)urea
PubChem CID2955030
Molecular FormulaC14H9F4N3O3
Molecular Weight343.24 g/mol
Exact Mass343.06
IUPAC Name1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-(4-nitrophenyl)urea
SMILESO=C(Nc1ccc([N+](=O)[O-])cc1)Nc1cc(C(F)(F)F)ccc1F
InChIInChI=1S/C14H9F4N3O3/c15-11-6-1-8(14(16,17)18)7-12(11)20-13(22)19-9-2-4-10(5-3-9)21(23)24/h1-7H,(H2,19,20,22)
InChIKeyMGFSPKQSEPFKQP-UHFFFAOYSA-N
XLogP4.40
TPSA84.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.24
LogP ≤ 54.40
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-Phenyl-3-(3-(trifluoromethyl)phenyl)urea
CID 265996
1,3-Bis(3,5-bis(trifluoromethyl)phenyl)urea
CID 478241
N,N'-Di-(m-trifluoromethylphenyl)urea
CID 136250
1-(4-Nitrophenyl)-3-phenylurea
CID 233601
4-Nitro-3-trifluoromethylacetanilide
CID 246769
4'-Nitro-2'-(trifluoromethyl)acetanilide
CID 540430
1-(4-Fluorobenzyl)-3-(4-nitrophenyl)thiourea
CID 2897464
N-(2-fluorobenzyl)-N'-(4-nitrophenyl)urea
CID 2955413
1-(3-Nitro-phenyl)-3-(3-trifluoromethyl-phenyl)-urea
CID 306337
N-(2-methyl-4-nitrophenyl){[3-(trifluoromethyl)phenyl]amino}carboxamide
CID 310430
1,3-Bis[4-(trifluoromethyl)phenyl]urea
CID 472928

Frequently Asked Questions

What is the IUPAC name of 1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-(4-nitrophenyl)urea?
The IUPAC name of 1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-(4-nitrophenyl)urea (CID 2955030) is 1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-(4-nitrophenyl)urea.
What is the SMILES notation for 1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-(4-nitrophenyl)urea?
The canonical SMILES for 1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-(4-nitrophenyl)urea is O=C(Nc1ccc([N+](=O)[O-])cc1)Nc1cc(C(F)(F)F)ccc1F.
What is the InChIKey of 1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-(4-nitrophenyl)urea?
The InChIKey is MGFSPKQSEPFKQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9F4N3O3/c15-11-6-1-8(14(16,17)18)7-12(11)20-13(22)19-9-2-4-10(5-3-9)21(23)24/h1-7H,(H2,19,20,22).
What are the key properties of 1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-(4-nitrophenyl)urea?
1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-(4-nitrophenyl)urea has a molecular weight of 343.24 g/mol, XLogP of 4.40, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-(4-nitrophenyl)urea is sourced from PubChem (CID 2955030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).