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

C18H21F3N2O — CID 56682986

IUPAC1-(1-adamantylmethyl)-3-(2,3,4-trifluorophenyl)urea
SMILESO=C(NCC12CC3CC(CC(C3)C1)C2)Nc1ccc(F)c(F)c1F
InChIInChI=1S/C18H21F3N2O/c19-13-1-2-14(16(21)15(13)20)23-17(24)22-9-18-6-10-3-11(7-18)5-12(4-10)8-18/h1-2,10-12H,3-9H2,(H2,22,23,24)
InChIKeyRXPJZNUJTIRQRD-UHFFFAOYSA-N
MW338.37 g/mol
LogP4.44
Rot. Bonds3

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

1-(1-adamantylmethyl)-3-(2,3,4-trifluorophenyl)urea (PubChem CID 56682986) has the molecular formula C18H21F3N2O and a molecular weight of 338.37 g/mol. Its IUPAC name is 1-(1-adamantylmethyl)-3-(2,3,4-trifluorophenyl)urea.

Molecular Properties

Compound Name1-(1-adamantylmethyl)-3-(2,3,4-trifluorophenyl)urea
PubChem CID56682986
Molecular FormulaC18H21F3N2O
Molecular Weight338.37 g/mol
Exact Mass338.16
IUPAC Name1-(1-adamantylmethyl)-3-(2,3,4-trifluorophenyl)urea
SMILESO=C(NCC12CC3CC(CC(C3)C1)C2)Nc1ccc(F)c(F)c1F
InChIInChI=1S/C18H21F3N2O/c19-13-1-2-14(16(21)15(13)20)23-17(24)22-9-18-6-10-3-11(7-18)5-12(4-10)8-18/h1-2,10-12H,3-9H2,(H2,22,23,24)
InChIKeyRXPJZNUJTIRQRD-UHFFFAOYSA-N
XLogP4.44
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.37
LogP ≤ 54.44
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

1-(2-Adamantyl)-3-(2,3,4-trifluorophenyl)urea
CID 3754047
1-Adamantan-1-yl-3-phenyl-urea
CID 3090774
1-(1-Adamantyl)-3-(2,3,4-trifluorophenyl)urea
CID 54752297
N-(Cyclohexylmethyl)-N'-phenylurea
CID 4557394
1-(4-Fluorophenyl)-3-(4-phenylbutyl)urea
CID 24818667
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-Adamantyl)-3-(4-iodophenyl)urea
CID 60638849
N-[1-(Adamantan-1-yl)methyl]-N'-(2-fluoro-phenyl)urea
CID 108870358
1-{(1R,2S)-2-[(S)-3-(4-Fluoro-benzyl)-piperidin-1-ylmethyl]-cyclohexyl}-3-(4-fluoro-phenyl)-urea
CID 11316656
1-{(1R,2S)-2-[(S)-3-(4-Fluoro-benzyl)-piperidin-1-ylmethyl]-cyclohexyl}-3-(2-fluoro-phenyl)-urea
CID 11351206

Frequently Asked Questions

What is the IUPAC name of 1-(1-adamantylmethyl)-3-(2,3,4-trifluorophenyl)urea?
The IUPAC name of 1-(1-adamantylmethyl)-3-(2,3,4-trifluorophenyl)urea (CID 56682986) is 1-(1-adamantylmethyl)-3-(2,3,4-trifluorophenyl)urea.
What is the SMILES notation for 1-(1-adamantylmethyl)-3-(2,3,4-trifluorophenyl)urea?
The canonical SMILES for 1-(1-adamantylmethyl)-3-(2,3,4-trifluorophenyl)urea is O=C(NCC12CC3CC(CC(C3)C1)C2)Nc1ccc(F)c(F)c1F.
What is the InChIKey of 1-(1-adamantylmethyl)-3-(2,3,4-trifluorophenyl)urea?
The InChIKey is RXPJZNUJTIRQRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21F3N2O/c19-13-1-2-14(16(21)15(13)20)23-17(24)22-9-18-6-10-3-11(7-18)5-12(4-10)8-18/h1-2,10-12H,3-9H2,(H2,22,23,24).
What are the key properties of 1-(1-adamantylmethyl)-3-(2,3,4-trifluorophenyl)urea?
1-(1-adamantylmethyl)-3-(2,3,4-trifluorophenyl)urea has a molecular weight of 338.37 g/mol, XLogP of 4.44, 3 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-adamantylmethyl)-3-(2,3,4-trifluorophenyl)urea is sourced from PubChem (CID 56682986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).