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

C16H14ClF3N2O — CID 17298120

IUPAC1-[4-chloro-3-(trifluoromethyl)phenyl]-3-(4-ethylphenyl)urea
SMILESCCc1ccc(NC(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)cc1
InChIInChI=1S/C16H14ClF3N2O/c1-2-10-3-5-11(6-4-10)21-15(23)22-12-7-8-14(17)13(9-12)16(18,19)20/h3-9H,2H2,1H3,(H2,21,22,23)
InChIKeyRMKWMNLLKPNSLC-UHFFFAOYSA-N
MW342.75 g/mol
LogP5.57
Rot. Bonds3

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

1-[4-chloro-3-(trifluoromethyl)phenyl]-3-(4-ethylphenyl)urea (PubChem CID 17298120) has the molecular formula C16H14ClF3N2O and a molecular weight of 342.75 g/mol. Its IUPAC name is 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-(4-ethylphenyl)urea.

Molecular Properties

Compound Name1-[4-chloro-3-(trifluoromethyl)phenyl]-3-(4-ethylphenyl)urea
PubChem CID17298120
Molecular FormulaC16H14ClF3N2O
Molecular Weight342.75 g/mol
Exact Mass342.07
IUPAC Name1-[4-chloro-3-(trifluoromethyl)phenyl]-3-(4-ethylphenyl)urea
SMILESCCc1ccc(NC(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)cc1
InChIInChI=1S/C16H14ClF3N2O/c1-2-10-3-5-11(6-4-10)21-15(23)22-12-7-8-14(17)13(9-12)16(18,19)20/h3-9H,2H2,1H3,(H2,21,22,23)
InChIKeyRMKWMNLLKPNSLC-UHFFFAOYSA-N
XLogP5.57
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500342.75
LogP ≤ 55.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-(4-ethylphenyl)urea?
The IUPAC name of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-(4-ethylphenyl)urea (CID 17298120) is 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-(4-ethylphenyl)urea.
What is the SMILES notation for 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-(4-ethylphenyl)urea?
The canonical SMILES for 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-(4-ethylphenyl)urea is CCc1ccc(NC(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)cc1.
What is the InChIKey of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-(4-ethylphenyl)urea?
The InChIKey is RMKWMNLLKPNSLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClF3N2O/c1-2-10-3-5-11(6-4-10)21-15(23)22-12-7-8-14(17)13(9-12)16(18,19)20/h3-9H,2H2,1H3,(H2,21,22,23).
What are the key properties of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-(4-ethylphenyl)urea?
1-[4-chloro-3-(trifluoromethyl)phenyl]-3-(4-ethylphenyl)urea has a molecular weight of 342.75 g/mol, XLogP of 5.57, 3 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-(4-ethylphenyl)urea is sourced from PubChem (CID 17298120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).