1-(1-adamantyl)-3-[2-(trifluoromethyl)phenyl]urea

C18H21F3N2O — CID 108887719

IUPAC1-(1-adamantyl)-3-[2-(trifluoromethyl)phenyl]urea
SMILESO=C(Nc1ccccc1C(F)(F)F)NC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C18H21F3N2O/c19-18(20,21)14-3-1-2-4-15(14)22-16(24)23-17-8-11-5-12(9-17)7-13(6-11)10-17/h1-4,11-13H,5-10H2,(H2,22,23,24)
InChIKeyVBLFYFVJJABSHK-UHFFFAOYSA-N
MW338.37 g/mol
LogP4.80
Rot. Bonds2

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

1-(1-adamantyl)-3-[2-(trifluoromethyl)phenyl]urea (PubChem CID 108887719) has the molecular formula C18H21F3N2O and a molecular weight of 338.37 g/mol. Its IUPAC name is 1-(1-adamantyl)-3-[2-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-(1-adamantyl)-3-[2-(trifluoromethyl)phenyl]urea
PubChem CID108887719
Molecular FormulaC18H21F3N2O
Molecular Weight338.37 g/mol
Exact Mass338.16
IUPAC Name1-(1-adamantyl)-3-[2-(trifluoromethyl)phenyl]urea
SMILESO=C(Nc1ccccc1C(F)(F)F)NC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C18H21F3N2O/c19-18(20,21)14-3-1-2-4-15(14)22-16(24)23-17-8-11-5-12(9-17)7-13(6-11)10-17/h1-4,11-13H,5-10H2,(H2,22,23,24)
InChIKeyVBLFYFVJJABSHK-UHFFFAOYSA-N
XLogP4.80
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.37
LogP ≤ 54.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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Related Compounds

N-(1-adamantyl)-2-(trifluoromethyl)benzamide
CID 3118948
1-(1-adamantyl)-3-[[2-(trifluoromethyl)phenyl]methylideneamino]urea
CID 4247069
ethyl 2-(1-adamantylcarbamoylamino)benzoate
CID 108895961
N-[2-(trifluoromethyl)phenyl]carbamoyl chloride
CID 84820766
N,N'-bis[2-(trifluoromethyl)phenyl]oxamide
CID 3696493
1-[(3-hydroxycyclobutyl)methyl]-3-[2-(trifluoromethyl)phenyl]urea
CID 66004158
1-(3-hydroxy-2,2-dimethylcyclobutyl)-3-[2-(trifluoromethyl)phenyl]urea
CID 114631435
3-(1-adamantylcarbamoylamino)-N-[2-(methoxymethyl)phenyl]propanamide
CID 55780167
2-[4-(2-adamantyl)piperazin-1-yl]-N-[2-(trifluoromethyl)phenyl]acetamide
CID 22193948
3-[[2-(trifluoromethyl)phenyl]carbamoyl]cyclopentane-1-carboxylic acid
CID 103549795
1-(4-oxocyclohexyl)-3-[2-(trifluoromethyl)phenyl]urea
CID 61314248
1-(3-methylcyclohexyl)-3-[2-(trifluoromethyl)phenyl]urea
CID 47031918

Frequently Asked Questions

What is the IUPAC name of 1-(1-adamantyl)-3-[2-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-(1-adamantyl)-3-[2-(trifluoromethyl)phenyl]urea (CID 108887719) is 1-(1-adamantyl)-3-[2-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-(1-adamantyl)-3-[2-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-(1-adamantyl)-3-[2-(trifluoromethyl)phenyl]urea is O=C(Nc1ccccc1C(F)(F)F)NC12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 1-(1-adamantyl)-3-[2-(trifluoromethyl)phenyl]urea?
The InChIKey is VBLFYFVJJABSHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21F3N2O/c19-18(20,21)14-3-1-2-4-15(14)22-16(24)23-17-8-11-5-12(9-17)7-13(6-11)10-17/h1-4,11-13H,5-10H2,(H2,22,23,24).
What are the key properties of 1-(1-adamantyl)-3-[2-(trifluoromethyl)phenyl]urea?
1-(1-adamantyl)-3-[2-(trifluoromethyl)phenyl]urea has a molecular weight of 338.37 g/mol, XLogP of 4.80, 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-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 108887719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).