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

C18H13F9N2O3 — CID 2327912

IUPAC1-[3,5-bis(2,2,2-trifluoroethoxy)phenyl]-3-[3-(trifluoromethyl)phenyl]urea
SMILESO=C(Nc1cc(OCC(F)(F)F)cc(OCC(F)(F)F)c1)Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C18H13F9N2O3/c19-16(20,21)8-31-13-5-12(6-14(7-13)32-9-17(22,23)24)29-15(30)28-11-3-1-2-10(4-11)18(25,26)27/h1-7H,8-9H2,(H2,28,29,30)
InChIKeyOESBOHVPVZAFOI-UHFFFAOYSA-N
MW476.30 g/mol
LogP6.23
Rot. Bonds6

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

1-[3,5-bis(2,2,2-trifluoroethoxy)phenyl]-3-[3-(trifluoromethyl)phenyl]urea (PubChem CID 2327912) has the molecular formula C18H13F9N2O3 and a molecular weight of 476.30 g/mol. Its IUPAC name is 1-[3,5-bis(2,2,2-trifluoroethoxy)phenyl]-3-[3-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-[3,5-bis(2,2,2-trifluoroethoxy)phenyl]-3-[3-(trifluoromethyl)phenyl]urea
PubChem CID2327912
Molecular FormulaC18H13F9N2O3
Molecular Weight476.30 g/mol
Exact Mass476.08
IUPAC Name1-[3,5-bis(2,2,2-trifluoroethoxy)phenyl]-3-[3-(trifluoromethyl)phenyl]urea
SMILESO=C(Nc1cc(OCC(F)(F)F)cc(OCC(F)(F)F)c1)Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C18H13F9N2O3/c19-16(20,21)8-31-13-5-12(6-14(7-13)32-9-17(22,23)24)29-15(30)28-11-3-1-2-10(4-11)18(25,26)27/h1-7H,8-9H2,(H2,28,29,30)
InChIKeyOESBOHVPVZAFOI-UHFFFAOYSA-N
XLogP6.23
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.30
LogP ≤ 56.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-(3-(3-Morpholinopropoxy)phenyl)-3-(3-(trifluoromethyl)phenyl)urea
CID 25015280
1-[3,5-Bis(trifluoromethyl)phenyl]-3-(3-methoxy-4-methylphenyl)urea
CID 56835091
1-[3-(Trifluoromethoxy)phenyl]-3-[4-[4-(trifluoromethyl)phenoxy]cyclohexyl]urea
CID 117954385
1-(3-Methylphenyl)-3-[3-(pentafluorophenoxy)phenyl]urea
CID 2011082
1-[3,5-Bis(2,2,2-trifluoroethoxy)phenyl]-3-phenylurea
CID 2328694
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
1-(3-methoxy-5-pentoxyphenyl)-3-[(1S)-1-phenylethyl]urea
CID 71454051
1-[3-(Trifluoromethoxy)phenyl]-3-[4-[4-(trifluoromethyl)phenoxy]phenyl]urea
CID 137649000
4-(2-ethylbutyl)-N-[3-(4-fluorophenoxy)-5-(3-fluoropropoxy)phenyl]-4-hydroxypiperidine-1-carboxamide
CID 155317231
4-(2-ethylbutyl)-N-[3-(2-fluoroethoxy)-5-(4-fluorophenoxy)phenyl]-4-hydroxypiperidine-1-carboxamide
CID 155317251

Frequently Asked Questions

What is the IUPAC name of 1-[3,5-bis(2,2,2-trifluoroethoxy)phenyl]-3-[3-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-[3,5-bis(2,2,2-trifluoroethoxy)phenyl]-3-[3-(trifluoromethyl)phenyl]urea (CID 2327912) is 1-[3,5-bis(2,2,2-trifluoroethoxy)phenyl]-3-[3-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-[3,5-bis(2,2,2-trifluoroethoxy)phenyl]-3-[3-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-[3,5-bis(2,2,2-trifluoroethoxy)phenyl]-3-[3-(trifluoromethyl)phenyl]urea is O=C(Nc1cc(OCC(F)(F)F)cc(OCC(F)(F)F)c1)Nc1cccc(C(F)(F)F)c1.
What is the InChIKey of 1-[3,5-bis(2,2,2-trifluoroethoxy)phenyl]-3-[3-(trifluoromethyl)phenyl]urea?
The InChIKey is OESBOHVPVZAFOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13F9N2O3/c19-16(20,21)8-31-13-5-12(6-14(7-13)32-9-17(22,23)24)29-15(30)28-11-3-1-2-10(4-11)18(25,26)27/h1-7H,8-9H2,(H2,28,29,30).
What are the key properties of 1-[3,5-bis(2,2,2-trifluoroethoxy)phenyl]-3-[3-(trifluoromethyl)phenyl]urea?
1-[3,5-bis(2,2,2-trifluoroethoxy)phenyl]-3-[3-(trifluoromethyl)phenyl]urea has a molecular weight of 476.30 g/mol, XLogP of 6.23, 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-[3-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 2327912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).