1-[1-(3-methoxyphenyl)ethyl]-3-[3-(trifluoromethyl)phenyl]urea

C17H17F3N2O2 — CID 2954802

IUPAC1-[1-(3-methoxyphenyl)ethyl]-3-[3-(trifluoromethyl)phenyl]urea
SMILESCOc1cccc(C(C)NC(=O)Nc2cccc(C(F)(F)F)c2)c1
InChIInChI=1S/C17H17F3N2O2/c1-11(12-5-3-8-15(9-12)24-2)21-16(23)22-14-7-4-6-13(10-14)17(18,19)20/h3-11H,1-2H3,(H2,21,22,23)
InChIKeyVSTMJQMJHGYXER-UHFFFAOYSA-N
MW338.33 g/mol
LogP4.60
Rot. Bonds4

About 1-[1-(3-methoxyphenyl)ethyl]-3-[3-(trifluoromethyl)phenyl]urea

1-[1-(3-methoxyphenyl)ethyl]-3-[3-(trifluoromethyl)phenyl]urea (PubChem CID 2954802) has the molecular formula C17H17F3N2O2 and a molecular weight of 338.33 g/mol. Its IUPAC name is 1-[1-(3-methoxyphenyl)ethyl]-3-[3-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-[1-(3-methoxyphenyl)ethyl]-3-[3-(trifluoromethyl)phenyl]urea
PubChem CID2954802
Molecular FormulaC17H17F3N2O2
Molecular Weight338.33 g/mol
Exact Mass338.12
IUPAC Name1-[1-(3-methoxyphenyl)ethyl]-3-[3-(trifluoromethyl)phenyl]urea
SMILESCOc1cccc(C(C)NC(=O)Nc2cccc(C(F)(F)F)c2)c1
InChIInChI=1S/C17H17F3N2O2/c1-11(12-5-3-8-15(9-12)24-2)21-16(23)22-14-7-4-6-13(10-14)17(18,19)20/h3-11H,1-2H3,(H2,21,22,23)
InChIKeyVSTMJQMJHGYXER-UHFFFAOYSA-N
XLogP4.60
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.33
LogP ≤ 54.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(3-methoxyphenyl)ethyl]-3-[3-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-[1-(3-methoxyphenyl)ethyl]-3-[3-(trifluoromethyl)phenyl]urea (CID 2954802) is 1-[1-(3-methoxyphenyl)ethyl]-3-[3-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-[1-(3-methoxyphenyl)ethyl]-3-[3-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-[1-(3-methoxyphenyl)ethyl]-3-[3-(trifluoromethyl)phenyl]urea is COc1cccc(C(C)NC(=O)Nc2cccc(C(F)(F)F)c2)c1.
What is the InChIKey of 1-[1-(3-methoxyphenyl)ethyl]-3-[3-(trifluoromethyl)phenyl]urea?
The InChIKey is VSTMJQMJHGYXER-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17F3N2O2/c1-11(12-5-3-8-15(9-12)24-2)21-16(23)22-14-7-4-6-13(10-14)17(18,19)20/h3-11H,1-2H3,(H2,21,22,23).
What are the key properties of 1-[1-(3-methoxyphenyl)ethyl]-3-[3-(trifluoromethyl)phenyl]urea?
1-[1-(3-methoxyphenyl)ethyl]-3-[3-(trifluoromethyl)phenyl]urea has a molecular weight of 338.33 g/mol, XLogP of 4.60, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(3-methoxyphenyl)ethyl]-3-[3-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 2954802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).