1-[4-chloro-2-(trifluoromethyl)phenyl]-3-[(E)-2-phenylethenyl]urea

C16H12ClF3N2O — CID 108903352

IUPAC1-[4-chloro-2-(trifluoromethyl)phenyl]-3-[(E)-2-phenylethenyl]urea
SMILESO=C(N/C=C/c1ccccc1)Nc1ccc(Cl)cc1C(F)(F)F
InChIInChI=1S/C16H12ClF3N2O/c17-12-6-7-14(13(10-12)16(18,19)20)22-15(23)21-9-8-11-4-2-1-3-5-11/h1-10H,(H2,21,22,23)/b9-8+
InChIKeyYFILUVKCFDDFIR-CMDGGOBGSA-N
MW340.73 g/mol
LogP5.15
Rot. Bonds3

About 1-[4-chloro-2-(trifluoromethyl)phenyl]-3-[(E)-2-phenylethenyl]urea

1-[4-chloro-2-(trifluoromethyl)phenyl]-3-[(E)-2-phenylethenyl]urea (PubChem CID 108903352) has the molecular formula C16H12ClF3N2O and a molecular weight of 340.73 g/mol. Its IUPAC name is 1-[4-chloro-2-(trifluoromethyl)phenyl]-3-[(E)-2-phenylethenyl]urea.

Molecular Properties

Compound Name1-[4-chloro-2-(trifluoromethyl)phenyl]-3-[(E)-2-phenylethenyl]urea
PubChem CID108903352
Molecular FormulaC16H12ClF3N2O
Molecular Weight340.73 g/mol
Exact Mass340.06
IUPAC Name1-[4-chloro-2-(trifluoromethyl)phenyl]-3-[(E)-2-phenylethenyl]urea
SMILESO=C(N/C=C/c1ccccc1)Nc1ccc(Cl)cc1C(F)(F)F
InChIInChI=1S/C16H12ClF3N2O/c17-12-6-7-14(13(10-12)16(18,19)20)22-15(23)21-9-8-11-4-2-1-3-5-11/h1-10H,(H2,21,22,23)/b9-8+
InChIKeyYFILUVKCFDDFIR-CMDGGOBGSA-N
XLogP5.15
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500340.73
LogP ≤ 55.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-[4-chloro-2-(trifluoromethyl)phenyl]-3-[(E)-2-phenylethenyl]urea?
The IUPAC name of 1-[4-chloro-2-(trifluoromethyl)phenyl]-3-[(E)-2-phenylethenyl]urea (CID 108903352) is 1-[4-chloro-2-(trifluoromethyl)phenyl]-3-[(E)-2-phenylethenyl]urea.
What is the SMILES notation for 1-[4-chloro-2-(trifluoromethyl)phenyl]-3-[(E)-2-phenylethenyl]urea?
The canonical SMILES for 1-[4-chloro-2-(trifluoromethyl)phenyl]-3-[(E)-2-phenylethenyl]urea is O=C(N/C=C/c1ccccc1)Nc1ccc(Cl)cc1C(F)(F)F.
What is the InChIKey of 1-[4-chloro-2-(trifluoromethyl)phenyl]-3-[(E)-2-phenylethenyl]urea?
The InChIKey is YFILUVKCFDDFIR-CMDGGOBGSA-N. The full InChI is InChI=1S/C16H12ClF3N2O/c17-12-6-7-14(13(10-12)16(18,19)20)22-15(23)21-9-8-11-4-2-1-3-5-11/h1-10H,(H2,21,22,23)/b9-8+.
What are the key properties of 1-[4-chloro-2-(trifluoromethyl)phenyl]-3-[(E)-2-phenylethenyl]urea?
1-[4-chloro-2-(trifluoromethyl)phenyl]-3-[(E)-2-phenylethenyl]urea has a molecular weight of 340.73 g/mol, XLogP of 5.15, 3 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-chloro-2-(trifluoromethyl)phenyl]-3-[(E)-2-phenylethenyl]urea is sourced from PubChem (CID 108903352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).