1-(4-chlorophenyl)-3-[2-[3-(trifluoromethoxy)phenyl]ethyl]urea

C16H14ClF3N2O2 — CID 166632348

IUPAC1-(4-chlorophenyl)-3-[2-[3-(trifluoromethoxy)phenyl]ethyl]urea
SMILESO=C(NCCc1cccc(OC(F)(F)F)c1)Nc1ccc(Cl)cc1
InChIInChI=1S/C16H14ClF3N2O2/c17-12-4-6-13(7-5-12)22-15(23)21-9-8-11-2-1-3-14(10-11)24-16(18,19)20/h1-7,10H,8-9H2,(H2,21,22,23)
InChIKeyMERGDUFFWFLDNT-UHFFFAOYSA-N
MW358.75 g/mol
LogP4.60
Rot. Bonds5

About 1-(4-chlorophenyl)-3-[2-[3-(trifluoromethoxy)phenyl]ethyl]urea

1-(4-chlorophenyl)-3-[2-[3-(trifluoromethoxy)phenyl]ethyl]urea (PubChem CID 166632348) has the molecular formula C16H14ClF3N2O2 and a molecular weight of 358.75 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-3-[2-[3-(trifluoromethoxy)phenyl]ethyl]urea.

Molecular Properties

Compound Name1-(4-chlorophenyl)-3-[2-[3-(trifluoromethoxy)phenyl]ethyl]urea
PubChem CID166632348
Molecular FormulaC16H14ClF3N2O2
Molecular Weight358.75 g/mol
Exact Mass358.07
IUPAC Name1-(4-chlorophenyl)-3-[2-[3-(trifluoromethoxy)phenyl]ethyl]urea
SMILESO=C(NCCc1cccc(OC(F)(F)F)c1)Nc1ccc(Cl)cc1
InChIInChI=1S/C16H14ClF3N2O2/c17-12-4-6-13(7-5-12)22-15(23)21-9-8-11-2-1-3-14(10-11)24-16(18,19)20/h1-7,10H,8-9H2,(H2,21,22,23)
InChIKeyMERGDUFFWFLDNT-UHFFFAOYSA-N
XLogP4.60
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.75
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-(4-chlorophenyl)-3-[2-[3-(trifluoromethoxy)phenyl]ethyl]urea?
The IUPAC name of 1-(4-chlorophenyl)-3-[2-[3-(trifluoromethoxy)phenyl]ethyl]urea (CID 166632348) is 1-(4-chlorophenyl)-3-[2-[3-(trifluoromethoxy)phenyl]ethyl]urea.
What is the SMILES notation for 1-(4-chlorophenyl)-3-[2-[3-(trifluoromethoxy)phenyl]ethyl]urea?
The canonical SMILES for 1-(4-chlorophenyl)-3-[2-[3-(trifluoromethoxy)phenyl]ethyl]urea is O=C(NCCc1cccc(OC(F)(F)F)c1)Nc1ccc(Cl)cc1.
What is the InChIKey of 1-(4-chlorophenyl)-3-[2-[3-(trifluoromethoxy)phenyl]ethyl]urea?
The InChIKey is MERGDUFFWFLDNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClF3N2O2/c17-12-4-6-13(7-5-12)22-15(23)21-9-8-11-2-1-3-14(10-11)24-16(18,19)20/h1-7,10H,8-9H2,(H2,21,22,23).
What are the key properties of 1-(4-chlorophenyl)-3-[2-[3-(trifluoromethoxy)phenyl]ethyl]urea?
1-(4-chlorophenyl)-3-[2-[3-(trifluoromethoxy)phenyl]ethyl]urea has a molecular weight of 358.75 g/mol, XLogP of 4.60, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-3-[2-[3-(trifluoromethoxy)phenyl]ethyl]urea is sourced from PubChem (CID 166632348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).