1-[4-chloro-3-(trifluoromethyl)phenyl]-3-(3-nitrophenyl)urea

C14H9ClF3N3O3 — CID 2211551

IUPAC1-[4-chloro-3-(trifluoromethyl)phenyl]-3-(3-nitrophenyl)urea
SMILESO=C(Nc1cccc([N+](=O)[O-])c1)Nc1ccc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C14H9ClF3N3O3/c15-12-5-4-9(7-11(12)14(16,17)18)20-13(22)19-8-2-1-3-10(6-8)21(23)24/h1-7H,(H2,19,20,22)
InChIKeyPMJUYFSFXWILEO-UHFFFAOYSA-N
MW359.69 g/mol
LogP4.91
Rot. Bonds3

About 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-(3-nitrophenyl)urea

1-[4-chloro-3-(trifluoromethyl)phenyl]-3-(3-nitrophenyl)urea (PubChem CID 2211551) has the molecular formula C14H9ClF3N3O3 and a molecular weight of 359.69 g/mol. Its IUPAC name is 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-(3-nitrophenyl)urea.

Molecular Properties

Compound Name1-[4-chloro-3-(trifluoromethyl)phenyl]-3-(3-nitrophenyl)urea
PubChem CID2211551
Molecular FormulaC14H9ClF3N3O3
Molecular Weight359.69 g/mol
Exact Mass359.03
IUPAC Name1-[4-chloro-3-(trifluoromethyl)phenyl]-3-(3-nitrophenyl)urea
SMILESO=C(Nc1cccc([N+](=O)[O-])c1)Nc1ccc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C14H9ClF3N3O3/c15-12-5-4-9(7-11(12)14(16,17)18)20-13(22)19-8-2-1-3-10(6-8)21(23)24/h1-7H,(H2,19,20,22)
InChIKeyPMJUYFSFXWILEO-UHFFFAOYSA-N
XLogP4.91
TPSA84.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.69
LogP ≤ 54.91
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

Halocarban
CID 9719
Flucofuron
CID 67788
1-[4-Chloro-3-(trifluoromethyl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea
CID 4532427
N-[4-chloro-3-(trifluoromethyl)phenyl]-N'-(3,4-dichlorophenyl)urea
CID 1188013
1-(3-Nitro-phenyl)-3-(3-trifluoromethyl-phenyl)-urea
CID 306337
1-(4-Chloro-3-nitrophenyl)-3-phenylurea
CID 681326
1-(4-Fluoro-3-nitrophenyl)-3-(3-(trifluoromethyl)phenyl)urea
CID 4465955
1-(4-Chlorophenyl)-3-[2-(4-nitrophenyl)ethyl]urea
CID 110294452
1-(4-Chlorophenyl)-3-[3-(3-nitrophenyl)phenyl]urea
CID 135376388
1-(4-Chlorophenyl)-3-(3-nitrophenyl)urea
CID 787983
1-(3-Chlorophenyl)-3-(3-trifluoromethylphenyl)urea
CID 255868
N-[2-chloro-5-(trifluoromethyl)phenyl]-N'-(4-fluoro-3-nitrophenyl)urea
CID 307631

Frequently Asked Questions

What is the IUPAC name of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-(3-nitrophenyl)urea?
The IUPAC name of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-(3-nitrophenyl)urea (CID 2211551) is 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-(3-nitrophenyl)urea.
What is the SMILES notation for 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-(3-nitrophenyl)urea?
The canonical SMILES for 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-(3-nitrophenyl)urea is O=C(Nc1cccc([N+](=O)[O-])c1)Nc1ccc(Cl)c(C(F)(F)F)c1.
What is the InChIKey of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-(3-nitrophenyl)urea?
The InChIKey is PMJUYFSFXWILEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9ClF3N3O3/c15-12-5-4-9(7-11(12)14(16,17)18)20-13(22)19-8-2-1-3-10(6-8)21(23)24/h1-7H,(H2,19,20,22).
What are the key properties of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-(3-nitrophenyl)urea?
1-[4-chloro-3-(trifluoromethyl)phenyl]-3-(3-nitrophenyl)urea has a molecular weight of 359.69 g/mol, XLogP of 4.91, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-(3-nitrophenyl)urea is sourced from PubChem (CID 2211551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).