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

C17H14F6N2O3 — CID 2328694

IUPAC1-[3,5-bis(2,2,2-trifluoroethoxy)phenyl]-3-phenylurea
SMILESO=C(Nc1ccccc1)Nc1cc(OCC(F)(F)F)cc(OCC(F)(F)F)c1
InChIInChI=1S/C17H14F6N2O3/c18-16(19,20)9-27-13-6-12(7-14(8-13)28-10-17(21,22)23)25-15(26)24-11-4-2-1-3-5-11/h1-8H,9-10H2,(H2,24,25,26)
InChIKeyPXWNITNHJVSBTL-UHFFFAOYSA-N
MW408.30 g/mol
LogP5.21
Rot. Bonds6

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

1-[3,5-bis(2,2,2-trifluoroethoxy)phenyl]-3-phenylurea (PubChem CID 2328694) has the molecular formula C17H14F6N2O3 and a molecular weight of 408.30 g/mol. Its IUPAC name is 1-[3,5-bis(2,2,2-trifluoroethoxy)phenyl]-3-phenylurea.

Molecular Properties

Compound Name1-[3,5-bis(2,2,2-trifluoroethoxy)phenyl]-3-phenylurea
PubChem CID2328694
Molecular FormulaC17H14F6N2O3
Molecular Weight408.30 g/mol
Exact Mass408.09
IUPAC Name1-[3,5-bis(2,2,2-trifluoroethoxy)phenyl]-3-phenylurea
SMILESO=C(Nc1ccccc1)Nc1cc(OCC(F)(F)F)cc(OCC(F)(F)F)c1
InChIInChI=1S/C17H14F6N2O3/c18-16(19,20)9-27-13-6-12(7-14(8-13)28-10-17(21,22)23)25-15(26)24-11-4-2-1-3-5-11/h1-8H,9-10H2,(H2,24,25,26)
InChIKeyPXWNITNHJVSBTL-UHFFFAOYSA-N
XLogP5.21
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.30
LogP ≤ 55.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-(3,5-dimethoxyphenyl)-2,2,2-trifluoroacetamide
CID 885871
[3-[5-(4-Fluorophenoxy)pentoxy]phenyl]thiourea
CID 24797994
[3-(5-Phenoxypentoxy)phenyl]thiourea
CID 24798542
1-(3,4-Difluorophenyl)-3-(3-(3-morpholinopropoxy)phenyl)urea
CID 25014525
1-(2,4-Difluorophenyl)-3-(3-(3-morpholinopropoxy)phenyl)urea
CID 25014528
1-(4-Fluoro-3-(3-morpholinopropoxy)phenyl)-3-(4-fluorophenyl)urea
CID 25015204
[3-[5-(3-Phenoxyphenoxy)pentoxy]phenyl]thiourea
CID 44573673
1-[3,5-Bis(2,2,2-trifluoroethoxy)phenyl]-3-(4-ethoxyphenyl)urea
CID 2328695
1-[3,5-Bis(2,2,2-trifluoroethoxy)phenyl]-3-(4-fluorophenyl)urea
CID 3679708
1-[3,5-Bis(2,2,2-trifluoroethoxy)phenyl]-3-(4-nitrophenyl)urea
CID 5032760
N-[3-(3-Methoxy-phenoxy)-phenyl]-butyramide
CID 9925874
1-(3-methoxy-5-pentoxyphenyl)-3-[(1S)-1-phenylethyl]urea
CID 71454051

Frequently Asked Questions

What is the IUPAC name of 1-[3,5-bis(2,2,2-trifluoroethoxy)phenyl]-3-phenylurea?
The IUPAC name of 1-[3,5-bis(2,2,2-trifluoroethoxy)phenyl]-3-phenylurea (CID 2328694) is 1-[3,5-bis(2,2,2-trifluoroethoxy)phenyl]-3-phenylurea.
What is the SMILES notation for 1-[3,5-bis(2,2,2-trifluoroethoxy)phenyl]-3-phenylurea?
The canonical SMILES for 1-[3,5-bis(2,2,2-trifluoroethoxy)phenyl]-3-phenylurea is O=C(Nc1ccccc1)Nc1cc(OCC(F)(F)F)cc(OCC(F)(F)F)c1.
What is the InChIKey of 1-[3,5-bis(2,2,2-trifluoroethoxy)phenyl]-3-phenylurea?
The InChIKey is PXWNITNHJVSBTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14F6N2O3/c18-16(19,20)9-27-13-6-12(7-14(8-13)28-10-17(21,22)23)25-15(26)24-11-4-2-1-3-5-11/h1-8H,9-10H2,(H2,24,25,26).
What are the key properties of 1-[3,5-bis(2,2,2-trifluoroethoxy)phenyl]-3-phenylurea?
1-[3,5-bis(2,2,2-trifluoroethoxy)phenyl]-3-phenylurea has a molecular weight of 408.30 g/mol, XLogP of 5.21, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3,5-bis(2,2,2-trifluoroethoxy)phenyl]-3-phenylurea is sourced from PubChem (CID 2328694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).