1-[3,5-bis(2,2,2-trifluoroethoxy)phenyl]-3-(3-methoxyphenyl)urea

C18H16F6N2O4 — CID 2328837

IUPAC1-[3,5-bis(2,2,2-trifluoroethoxy)phenyl]-3-(3-methoxyphenyl)urea
SMILESCOc1cccc(NC(=O)Nc2cc(OCC(F)(F)F)cc(OCC(F)(F)F)c2)c1
InChIInChI=1S/C18H16F6N2O4/c1-28-13-4-2-3-11(5-13)25-16(27)26-12-6-14(29-9-17(19,20)21)8-15(7-12)30-10-18(22,23)24/h2-8H,9-10H2,1H3,(H2,25,26,27)
InChIKeyDNZGQZLJBXMBTN-UHFFFAOYSA-N
MW438.32 g/mol
LogP5.22
Rot. Bonds7

About 1-[3,5-bis(2,2,2-trifluoroethoxy)phenyl]-3-(3-methoxyphenyl)urea

1-[3,5-bis(2,2,2-trifluoroethoxy)phenyl]-3-(3-methoxyphenyl)urea (PubChem CID 2328837) has the molecular formula C18H16F6N2O4 and a molecular weight of 438.32 g/mol. Its IUPAC name is 1-[3,5-bis(2,2,2-trifluoroethoxy)phenyl]-3-(3-methoxyphenyl)urea.

Molecular Properties

Compound Name1-[3,5-bis(2,2,2-trifluoroethoxy)phenyl]-3-(3-methoxyphenyl)urea
PubChem CID2328837
Molecular FormulaC18H16F6N2O4
Molecular Weight438.32 g/mol
Exact Mass438.10
IUPAC Name1-[3,5-bis(2,2,2-trifluoroethoxy)phenyl]-3-(3-methoxyphenyl)urea
SMILESCOc1cccc(NC(=O)Nc2cc(OCC(F)(F)F)cc(OCC(F)(F)F)c2)c1
InChIInChI=1S/C18H16F6N2O4/c1-28-13-4-2-3-11(5-13)25-16(27)26-12-6-14(29-9-17(19,20)21)8-15(7-12)30-10-18(22,23)24/h2-8H,9-10H2,1H3,(H2,25,26,27)
InChIKeyDNZGQZLJBXMBTN-UHFFFAOYSA-N
XLogP5.22
TPSA68.82 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.32
LogP ≤ 55.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 1-[3,5-bis(2,2,2-trifluoroethoxy)phenyl]-3-(3-methoxyphenyl)urea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[3,5-bis(2,2,2-trifluoroethoxy)phenyl]-3-(3-methoxyphenyl)urea?
The IUPAC name of 1-[3,5-bis(2,2,2-trifluoroethoxy)phenyl]-3-(3-methoxyphenyl)urea (CID 2328837) is 1-[3,5-bis(2,2,2-trifluoroethoxy)phenyl]-3-(3-methoxyphenyl)urea.
What is the SMILES notation for 1-[3,5-bis(2,2,2-trifluoroethoxy)phenyl]-3-(3-methoxyphenyl)urea?
The canonical SMILES for 1-[3,5-bis(2,2,2-trifluoroethoxy)phenyl]-3-(3-methoxyphenyl)urea is COc1cccc(NC(=O)Nc2cc(OCC(F)(F)F)cc(OCC(F)(F)F)c2)c1.
What is the InChIKey of 1-[3,5-bis(2,2,2-trifluoroethoxy)phenyl]-3-(3-methoxyphenyl)urea?
The InChIKey is DNZGQZLJBXMBTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16F6N2O4/c1-28-13-4-2-3-11(5-13)25-16(27)26-12-6-14(29-9-17(19,20)21)8-15(7-12)30-10-18(22,23)24/h2-8H,9-10H2,1H3,(H2,25,26,27).
What are the key properties of 1-[3,5-bis(2,2,2-trifluoroethoxy)phenyl]-3-(3-methoxyphenyl)urea?
1-[3,5-bis(2,2,2-trifluoroethoxy)phenyl]-3-(3-methoxyphenyl)urea has a molecular weight of 438.32 g/mol, XLogP of 5.22, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3,5-bis(2,2,2-trifluoroethoxy)phenyl]-3-(3-methoxyphenyl)urea is sourced from PubChem (CID 2328837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).