1-[(E)-2-(4-methylphenyl)ethenyl]-3-(2,3,4-trifluorophenyl)urea

C16H13F3N2O — CID 108907476

IUPAC1-[(E)-2-(4-methylphenyl)ethenyl]-3-(2,3,4-trifluorophenyl)urea
SMILESCc1ccc(/C=C/NC(=O)Nc2ccc(F)c(F)c2F)cc1
InChIInChI=1S/C16H13F3N2O/c1-10-2-4-11(5-3-10)8-9-20-16(22)21-13-7-6-12(17)14(18)15(13)19/h2-9H,1H3,(H2,20,21,22)/b9-8+
InChIKeyOZPHFSAQQCUODJ-CMDGGOBGSA-N
MW306.29 g/mol
LogP4.20
Rot. Bonds3

About 1-[(E)-2-(4-methylphenyl)ethenyl]-3-(2,3,4-trifluorophenyl)urea

1-[(E)-2-(4-methylphenyl)ethenyl]-3-(2,3,4-trifluorophenyl)urea (PubChem CID 108907476) has the molecular formula C16H13F3N2O and a molecular weight of 306.29 g/mol. Its IUPAC name is 1-[(E)-2-(4-methylphenyl)ethenyl]-3-(2,3,4-trifluorophenyl)urea.

Molecular Properties

Compound Name1-[(E)-2-(4-methylphenyl)ethenyl]-3-(2,3,4-trifluorophenyl)urea
PubChem CID108907476
Molecular FormulaC16H13F3N2O
Molecular Weight306.29 g/mol
Exact Mass306.10
IUPAC Name1-[(E)-2-(4-methylphenyl)ethenyl]-3-(2,3,4-trifluorophenyl)urea
SMILESCc1ccc(/C=C/NC(=O)Nc2ccc(F)c(F)c2F)cc1
InChIInChI=1S/C16H13F3N2O/c1-10-2-4-11(5-3-10)8-9-20-16(22)21-13-7-6-12(17)14(18)15(13)19/h2-9H,1H3,(H2,20,21,22)/b9-8+
InChIKeyOZPHFSAQQCUODJ-CMDGGOBGSA-N
XLogP4.20
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.29
LogP ≤ 54.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

1-[(E)-2-(2-methylphenyl)ethenyl]-3-(2,3,4-trifluorophenyl)urea
CID 108903751
1-[(E)-2-(3-methoxyphenyl)ethenyl]-3-(2,3,4-trifluorophenyl)urea
CID 108905985
1-(2-hydroxy-5-methylphenyl)-3-[(E)-2-(4-methylphenyl)ethenyl]urea
CID 108907333
1-(5-chloro-2-methoxyphenyl)-3-[(E)-2-(4-methylphenyl)ethenyl]urea
CID 108907198
1-(2,4-difluorophenyl)-3-[(E)-2-(4-fluorophenyl)ethenyl]urea
CID 108908226
1-(5-chloro-2-methylphenyl)-3-[(E)-2-(4-fluorophenyl)ethenyl]urea
CID 108908002
4-methyl-N-(2,3,4-trifluorophenyl)benzamide
CID 2110476
2-[[(E)-2-(4-methylphenyl)ethenyl]carbamoylamino]benzamide
CID 108907397
1-[(E)-2-(4-bromophenyl)ethenyl]-3-(4-methylphenyl)urea
CID 108908655
1-(2-amino-5-methylphenyl)-3-(2,3,4-trifluorophenyl)urea
CID 108892628
3-(4-fluorophenyl)-N-(2,3,4-trifluorophenyl)prop-2-enamide
CID 4543242
1-(2-amino-4-methylphenyl)-3-[(E)-2-(3-methylphenyl)ethenyl]urea
CID 108905616

Frequently Asked Questions

What is the IUPAC name of 1-[(E)-2-(4-methylphenyl)ethenyl]-3-(2,3,4-trifluorophenyl)urea?
The IUPAC name of 1-[(E)-2-(4-methylphenyl)ethenyl]-3-(2,3,4-trifluorophenyl)urea (CID 108907476) is 1-[(E)-2-(4-methylphenyl)ethenyl]-3-(2,3,4-trifluorophenyl)urea.
What is the SMILES notation for 1-[(E)-2-(4-methylphenyl)ethenyl]-3-(2,3,4-trifluorophenyl)urea?
The canonical SMILES for 1-[(E)-2-(4-methylphenyl)ethenyl]-3-(2,3,4-trifluorophenyl)urea is Cc1ccc(/C=C/NC(=O)Nc2ccc(F)c(F)c2F)cc1.
What is the InChIKey of 1-[(E)-2-(4-methylphenyl)ethenyl]-3-(2,3,4-trifluorophenyl)urea?
The InChIKey is OZPHFSAQQCUODJ-CMDGGOBGSA-N. The full InChI is InChI=1S/C16H13F3N2O/c1-10-2-4-11(5-3-10)8-9-20-16(22)21-13-7-6-12(17)14(18)15(13)19/h2-9H,1H3,(H2,20,21,22)/b9-8+.
What are the key properties of 1-[(E)-2-(4-methylphenyl)ethenyl]-3-(2,3,4-trifluorophenyl)urea?
1-[(E)-2-(4-methylphenyl)ethenyl]-3-(2,3,4-trifluorophenyl)urea has a molecular weight of 306.29 g/mol, XLogP of 4.20, 3 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-2-(4-methylphenyl)ethenyl]-3-(2,3,4-trifluorophenyl)urea is sourced from PubChem (CID 108907476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).