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

C16H14ClF3N2O2 — CID 57392955

IUPAC1-[4-chloro-3-(trifluoromethyl)phenyl]-3-(3-methoxy-4-methylphenyl)urea
SMILESCOc1cc(NC(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)ccc1C
InChIInChI=1S/C16H14ClF3N2O2/c1-9-3-4-11(8-14(9)24-2)22-15(23)21-10-5-6-13(17)12(7-10)16(18,19)20/h3-8H,1-2H3,(H2,21,22,23)
InChIKeyIRSGIXPKMZIYBS-UHFFFAOYSA-N
MW358.75 g/mol
LogP5.32
Rot. Bonds3

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

1-[4-chloro-3-(trifluoromethyl)phenyl]-3-(3-methoxy-4-methylphenyl)urea (PubChem CID 57392955) has the molecular formula C16H14ClF3N2O2 and a molecular weight of 358.75 g/mol. Its IUPAC name is 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-(3-methoxy-4-methylphenyl)urea.

Molecular Properties

Compound Name1-[4-chloro-3-(trifluoromethyl)phenyl]-3-(3-methoxy-4-methylphenyl)urea
PubChem CID57392955
Molecular FormulaC16H14ClF3N2O2
Molecular Weight358.75 g/mol
Exact Mass358.07
IUPAC Name1-[4-chloro-3-(trifluoromethyl)phenyl]-3-(3-methoxy-4-methylphenyl)urea
SMILESCOc1cc(NC(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)ccc1C
InChIInChI=1S/C16H14ClF3N2O2/c1-9-3-4-11(8-14(9)24-2)22-15(23)21-10-5-6-13(17)12(7-10)16(18,19)20/h3-8H,1-2H3,(H2,21,22,23)
InChIKeyIRSGIXPKMZIYBS-UHFFFAOYSA-N
XLogP5.32
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500358.75
LogP ≤ 55.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-(3-methoxy-4-methylphenyl)urea?
The IUPAC name of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-(3-methoxy-4-methylphenyl)urea (CID 57392955) is 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-(3-methoxy-4-methylphenyl)urea.
What is the SMILES notation for 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-(3-methoxy-4-methylphenyl)urea?
The canonical SMILES for 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-(3-methoxy-4-methylphenyl)urea is COc1cc(NC(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)ccc1C.
What is the InChIKey of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-(3-methoxy-4-methylphenyl)urea?
The InChIKey is IRSGIXPKMZIYBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClF3N2O2/c1-9-3-4-11(8-14(9)24-2)22-15(23)21-10-5-6-13(17)12(7-10)16(18,19)20/h3-8H,1-2H3,(H2,21,22,23).
What are the key properties of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-(3-methoxy-4-methylphenyl)urea?
1-[4-chloro-3-(trifluoromethyl)phenyl]-3-(3-methoxy-4-methylphenyl)urea has a molecular weight of 358.75 g/mol, XLogP of 5.32, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-(3-methoxy-4-methylphenyl)urea is sourced from PubChem (CID 57392955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).