1-(1-adamantyl)-3-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]urea

C19H22F4N2O2 — CID 70683764

IUPAC1-(1-adamantyl)-3-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]urea
SMILESO=C(Nc1cccc(OC(F)(F)C(F)F)c1)NC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C19H22F4N2O2/c20-16(21)19(22,23)27-15-3-1-2-14(7-15)24-17(26)25-18-8-11-4-12(9-18)6-13(5-11)10-18/h1-3,7,11-13,16H,4-6,8-10H2,(H2,24,25,26)
InChIKeyHZIWFXPELODLBW-UHFFFAOYSA-N
MW386.39 g/mol
LogP5.01
Rot. Bonds5

About 1-(1-adamantyl)-3-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]urea

1-(1-adamantyl)-3-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]urea (PubChem CID 70683764) has the molecular formula C19H22F4N2O2 and a molecular weight of 386.39 g/mol. Its IUPAC name is 1-(1-adamantyl)-3-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]urea.

Molecular Properties

Compound Name1-(1-adamantyl)-3-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]urea
PubChem CID70683764
Molecular FormulaC19H22F4N2O2
Molecular Weight386.39 g/mol
Exact Mass386.16
IUPAC Name1-(1-adamantyl)-3-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]urea
SMILESO=C(Nc1cccc(OC(F)(F)C(F)F)c1)NC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C19H22F4N2O2/c20-16(21)19(22,23)27-15-3-1-2-14(7-15)24-17(26)25-18-8-11-4-12(9-18)6-13(5-11)10-18/h1-3,7,11-13,16H,4-6,8-10H2,(H2,24,25,26)
InChIKeyHZIWFXPELODLBW-UHFFFAOYSA-N
XLogP5.01
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.39
LogP ≤ 55.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(1-adamantyl)-3-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]urea?
The IUPAC name of 1-(1-adamantyl)-3-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]urea (CID 70683764) is 1-(1-adamantyl)-3-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]urea.
What is the SMILES notation for 1-(1-adamantyl)-3-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]urea?
The canonical SMILES for 1-(1-adamantyl)-3-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]urea is O=C(Nc1cccc(OC(F)(F)C(F)F)c1)NC12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 1-(1-adamantyl)-3-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]urea?
The InChIKey is HZIWFXPELODLBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22F4N2O2/c20-16(21)19(22,23)27-15-3-1-2-14(7-15)24-17(26)25-18-8-11-4-12(9-18)6-13(5-11)10-18/h1-3,7,11-13,16H,4-6,8-10H2,(H2,24,25,26).
What are the key properties of 1-(1-adamantyl)-3-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]urea?
1-(1-adamantyl)-3-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]urea has a molecular weight of 386.39 g/mol, XLogP of 5.01, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-adamantyl)-3-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]urea is sourced from PubChem (CID 70683764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).