1-[4-amino-3-(trifluoromethyl)phenyl]-3-(4-fluorophenyl)urea

C14H11F4N3O — CID 16777157

IUPAC1-[4-amino-3-(trifluoromethyl)phenyl]-3-(4-fluorophenyl)urea
SMILESNc1ccc(NC(=O)Nc2ccc(F)cc2)cc1C(F)(F)F
InChIInChI=1S/C14H11F4N3O/c15-8-1-3-9(4-2-8)20-13(22)21-10-5-6-12(19)11(7-10)14(16,17)18/h1-7H,19H2,(H2,20,21,22)
InChIKeyVQJZFNQFQZSMNU-UHFFFAOYSA-N
MW313.25 g/mol
LogP4.07
Rot. Bonds2

About 1-[4-amino-3-(trifluoromethyl)phenyl]-3-(4-fluorophenyl)urea

1-[4-amino-3-(trifluoromethyl)phenyl]-3-(4-fluorophenyl)urea (PubChem CID 16777157) has the molecular formula C14H11F4N3O and a molecular weight of 313.25 g/mol. Its IUPAC name is 1-[4-amino-3-(trifluoromethyl)phenyl]-3-(4-fluorophenyl)urea.

Molecular Properties

Compound Name1-[4-amino-3-(trifluoromethyl)phenyl]-3-(4-fluorophenyl)urea
PubChem CID16777157
Molecular FormulaC14H11F4N3O
Molecular Weight313.25 g/mol
Exact Mass313.08
IUPAC Name1-[4-amino-3-(trifluoromethyl)phenyl]-3-(4-fluorophenyl)urea
SMILESNc1ccc(NC(=O)Nc2ccc(F)cc2)cc1C(F)(F)F
InChIInChI=1S/C14H11F4N3O/c15-8-1-3-9(4-2-8)20-13(22)21-10-5-6-12(19)11(7-10)14(16,17)18/h1-7H,19H2,(H2,20,21,22)
InChIKeyVQJZFNQFQZSMNU-UHFFFAOYSA-N
XLogP4.07
TPSA67.15 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.25
LogP ≤ 54.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[4-amino-3-(trifluoromethyl)phenyl]-3-(4-fluorophenyl)urea?
The IUPAC name of 1-[4-amino-3-(trifluoromethyl)phenyl]-3-(4-fluorophenyl)urea (CID 16777157) is 1-[4-amino-3-(trifluoromethyl)phenyl]-3-(4-fluorophenyl)urea.
What is the SMILES notation for 1-[4-amino-3-(trifluoromethyl)phenyl]-3-(4-fluorophenyl)urea?
The canonical SMILES for 1-[4-amino-3-(trifluoromethyl)phenyl]-3-(4-fluorophenyl)urea is Nc1ccc(NC(=O)Nc2ccc(F)cc2)cc1C(F)(F)F.
What is the InChIKey of 1-[4-amino-3-(trifluoromethyl)phenyl]-3-(4-fluorophenyl)urea?
The InChIKey is VQJZFNQFQZSMNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11F4N3O/c15-8-1-3-9(4-2-8)20-13(22)21-10-5-6-12(19)11(7-10)14(16,17)18/h1-7H,19H2,(H2,20,21,22).
What are the key properties of 1-[4-amino-3-(trifluoromethyl)phenyl]-3-(4-fluorophenyl)urea?
1-[4-amino-3-(trifluoromethyl)phenyl]-3-(4-fluorophenyl)urea has a molecular weight of 313.25 g/mol, XLogP of 4.07, 2 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-amino-3-(trifluoromethyl)phenyl]-3-(4-fluorophenyl)urea is sourced from PubChem (CID 16777157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).