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

C16H12ClF3N2O2 — CID 2208709

IUPAC1-(4-acetylphenyl)-3-[4-chloro-3-(trifluoromethyl)phenyl]urea
SMILESCC(=O)c1ccc(NC(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)cc1
InChIInChI=1S/C16H12ClF3N2O2/c1-9(23)10-2-4-11(5-3-10)21-15(24)22-12-6-7-14(17)13(8-12)16(18,19)20/h2-8H,1H3,(H2,21,22,24)
InChIKeyNCLRUYUHGZFTIP-UHFFFAOYSA-N
MW356.73 g/mol
LogP5.21
Rot. Bonds3

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

1-(4-acetylphenyl)-3-[4-chloro-3-(trifluoromethyl)phenyl]urea (PubChem CID 2208709) has the molecular formula C16H12ClF3N2O2 and a molecular weight of 356.73 g/mol. Its IUPAC name is 1-(4-acetylphenyl)-3-[4-chloro-3-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-(4-acetylphenyl)-3-[4-chloro-3-(trifluoromethyl)phenyl]urea
PubChem CID2208709
Molecular FormulaC16H12ClF3N2O2
Molecular Weight356.73 g/mol
Exact Mass356.05
IUPAC Name1-(4-acetylphenyl)-3-[4-chloro-3-(trifluoromethyl)phenyl]urea
SMILESCC(=O)c1ccc(NC(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)cc1
InChIInChI=1S/C16H12ClF3N2O2/c1-9(23)10-2-4-11(5-3-10)21-15(24)22-12-6-7-14(17)13(8-12)16(18,19)20/h2-8H,1H3,(H2,21,22,24)
InChIKeyNCLRUYUHGZFTIP-UHFFFAOYSA-N
XLogP5.21
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500356.73
LogP ≤ 55.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(4-acetylphenyl)-3-[4-chloro-3-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-(4-acetylphenyl)-3-[4-chloro-3-(trifluoromethyl)phenyl]urea (CID 2208709) is 1-(4-acetylphenyl)-3-[4-chloro-3-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-(4-acetylphenyl)-3-[4-chloro-3-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-(4-acetylphenyl)-3-[4-chloro-3-(trifluoromethyl)phenyl]urea is CC(=O)c1ccc(NC(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)cc1.
What is the InChIKey of 1-(4-acetylphenyl)-3-[4-chloro-3-(trifluoromethyl)phenyl]urea?
The InChIKey is NCLRUYUHGZFTIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12ClF3N2O2/c1-9(23)10-2-4-11(5-3-10)21-15(24)22-12-6-7-14(17)13(8-12)16(18,19)20/h2-8H,1H3,(H2,21,22,24).
What are the key properties of 1-(4-acetylphenyl)-3-[4-chloro-3-(trifluoromethyl)phenyl]urea?
1-(4-acetylphenyl)-3-[4-chloro-3-(trifluoromethyl)phenyl]urea has a molecular weight of 356.73 g/mol, XLogP of 5.21, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-acetylphenyl)-3-[4-chloro-3-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 2208709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).