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

C17H19F3N2O — CID 3754047

IUPAC1-(2-adamantyl)-3-(2,3,4-trifluorophenyl)urea
SMILESO=C(Nc1ccc(F)c(F)c1F)NC1C2CC3CC(C2)CC1C3
InChIInChI=1S/C17H19F3N2O/c18-12-1-2-13(15(20)14(12)19)21-17(23)22-16-10-4-8-3-9(6-10)7-11(16)5-8/h1-2,8-11,16H,3-7H2,(H2,21,22,23)
InChIKeyFRRHMLGKNPFRKT-UHFFFAOYSA-N
MW324.35 g/mol
LogP4.05
Rot. Bonds2

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

1-(2-adamantyl)-3-(2,3,4-trifluorophenyl)urea (PubChem CID 3754047) has the molecular formula C17H19F3N2O and a molecular weight of 324.35 g/mol. Its IUPAC name is 1-(2-adamantyl)-3-(2,3,4-trifluorophenyl)urea.

Molecular Properties

Compound Name1-(2-adamantyl)-3-(2,3,4-trifluorophenyl)urea
PubChem CID3754047
Molecular FormulaC17H19F3N2O
Molecular Weight324.35 g/mol
Exact Mass324.14
IUPAC Name1-(2-adamantyl)-3-(2,3,4-trifluorophenyl)urea
SMILESO=C(Nc1ccc(F)c(F)c1F)NC1C2CC3CC(C2)CC1C3
InChIInChI=1S/C17H19F3N2O/c18-12-1-2-13(15(20)14(12)19)21-17(23)22-16-10-4-8-3-9(6-10)7-11(16)5-8/h1-2,8-11,16H,3-7H2,(H2,21,22,23)
InChIKeyFRRHMLGKNPFRKT-UHFFFAOYSA-N
XLogP4.05
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 ≤ 54.05
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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Related Compounds

Siduron
CID 16116
1-Adamantan-1-yl-3-phenyl-urea
CID 3090774
1-(1-Adamantyl)-3-(2,3,4-trifluorophenyl)urea
CID 54752297
1-(4-Fluorophenyl)-3-(4-phenylbutyl)urea
CID 24818667
3,3'-Dicyclohexyl-1,1'-methylenebis(4,1-phenylene)diurea
CID 352756
N-(adamantan-2-yl)-N'-(2-fluorophenyl)urea
CID 12715309
1-(2,3,4-Trifluorophenyl)-3-(2,6,6-trimethylnorpinan-3-yl)urea
CID 56676336
1-[(6,6-Dimethylnorpinan-2-yl)methyl]-3-(2,3,4-trifluorophenyl)urea
CID 56679661
1-(1-Adamantylmethyl)-3-(2,3,4-trifluorophenyl)urea
CID 56682986
1-(1-Adamantyl)-3-(4-iodophenyl)urea
CID 60638849
N-[1-(Adamantan-1-yl)methyl]-N'-(2-fluoro-phenyl)urea
CID 108870358
N-cyclohexyl-N'-(4-isopropylphenyl)urea
CID 292812

Frequently Asked Questions

What is the IUPAC name of 1-(2-adamantyl)-3-(2,3,4-trifluorophenyl)urea?
The IUPAC name of 1-(2-adamantyl)-3-(2,3,4-trifluorophenyl)urea (CID 3754047) is 1-(2-adamantyl)-3-(2,3,4-trifluorophenyl)urea.
What is the SMILES notation for 1-(2-adamantyl)-3-(2,3,4-trifluorophenyl)urea?
The canonical SMILES for 1-(2-adamantyl)-3-(2,3,4-trifluorophenyl)urea is O=C(Nc1ccc(F)c(F)c1F)NC1C2CC3CC(C2)CC1C3.
What is the InChIKey of 1-(2-adamantyl)-3-(2,3,4-trifluorophenyl)urea?
The InChIKey is FRRHMLGKNPFRKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19F3N2O/c18-12-1-2-13(15(20)14(12)19)21-17(23)22-16-10-4-8-3-9(6-10)7-11(16)5-8/h1-2,8-11,16H,3-7H2,(H2,21,22,23).
What are the key properties of 1-(2-adamantyl)-3-(2,3,4-trifluorophenyl)urea?
1-(2-adamantyl)-3-(2,3,4-trifluorophenyl)urea has a molecular weight of 324.35 g/mol, XLogP of 4.05, 2 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-adamantyl)-3-(2,3,4-trifluorophenyl)urea is sourced from PubChem (CID 3754047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).