1-(1-adamantyl)-3-(2,3,4-trifluorophenyl)urea

C17H19F3N2O — CID 54752297

IUPAC1-(1-adamantyl)-3-(2,3,4-trifluorophenyl)urea
SMILESO=C(Nc1ccc(F)c(F)c1F)NC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C17H19F3N2O/c18-12-1-2-13(15(20)14(12)19)21-16(23)22-17-6-9-3-10(7-17)5-11(4-9)8-17/h1-2,9-11H,3-8H2,(H2,21,22,23)
InChIKeyPYDHHHKUANVSJV-UHFFFAOYSA-N
MW324.35 g/mol
LogP4.19
Rot. Bonds2

About 1-(1-adamantyl)-3-(2,3,4-trifluorophenyl)urea

1-(1-adamantyl)-3-(2,3,4-trifluorophenyl)urea (PubChem CID 54752297) has the molecular formula C17H19F3N2O and a molecular weight of 324.35 g/mol. Its IUPAC name is 1-(1-adamantyl)-3-(2,3,4-trifluorophenyl)urea.

Molecular Properties

Compound Name1-(1-adamantyl)-3-(2,3,4-trifluorophenyl)urea
PubChem CID54752297
Molecular FormulaC17H19F3N2O
Molecular Weight324.35 g/mol
Exact Mass324.14
IUPAC Name1-(1-adamantyl)-3-(2,3,4-trifluorophenyl)urea
SMILESO=C(Nc1ccc(F)c(F)c1F)NC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C17H19F3N2O/c18-12-1-2-13(15(20)14(12)19)21-16(23)22-17-6-9-3-10(7-17)5-11(4-9)8-17/h1-2,9-11H,3-8H2,(H2,21,22,23)
InChIKeyPYDHHHKUANVSJV-UHFFFAOYSA-N
XLogP4.19
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.35
LogP ≤ 54.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(1-adamantyl)-3-(2,3,4-trifluorophenyl)urea?
The IUPAC name of 1-(1-adamantyl)-3-(2,3,4-trifluorophenyl)urea (CID 54752297) is 1-(1-adamantyl)-3-(2,3,4-trifluorophenyl)urea.
What is the SMILES notation for 1-(1-adamantyl)-3-(2,3,4-trifluorophenyl)urea?
The canonical SMILES for 1-(1-adamantyl)-3-(2,3,4-trifluorophenyl)urea is O=C(Nc1ccc(F)c(F)c1F)NC12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 1-(1-adamantyl)-3-(2,3,4-trifluorophenyl)urea?
The InChIKey is PYDHHHKUANVSJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19F3N2O/c18-12-1-2-13(15(20)14(12)19)21-16(23)22-17-6-9-3-10(7-17)5-11(4-9)8-17/h1-2,9-11H,3-8H2,(H2,21,22,23).
What are the key properties of 1-(1-adamantyl)-3-(2,3,4-trifluorophenyl)urea?
1-(1-adamantyl)-3-(2,3,4-trifluorophenyl)urea has a molecular weight of 324.35 g/mol, XLogP of 4.19, 2 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-adamantyl)-3-(2,3,4-trifluorophenyl)urea is sourced from PubChem (CID 54752297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).