N-[[1-(2,2,2-trifluoroethyl)imidazol-2-yl]methyl]adamantan-1-amine

C16H22F3N3 — CID 99833620

IUPACN-[[1-(2,2,2-trifluoroethyl)imidazol-2-yl]methyl]adamantan-1-amine
SMILESFC(F)(F)Cn1ccnc1CNC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C16H22F3N3/c17-16(18,19)10-22-2-1-20-14(22)9-21-15-6-11-3-12(7-15)5-13(4-11)8-15/h1-2,11-13,21H,3-10H2
InChIKeyRSZZTVNKYUREFY-UHFFFAOYSA-N
MW313.37 g/mol
LogP3.50
Rot. Bonds4

About N-[[1-(2,2,2-trifluoroethyl)imidazol-2-yl]methyl]adamantan-1-amine

N-[[1-(2,2,2-trifluoroethyl)imidazol-2-yl]methyl]adamantan-1-amine (PubChem CID 99833620) has the molecular formula C16H22F3N3 and a molecular weight of 313.37 g/mol. Its IUPAC name is N-[[1-(2,2,2-trifluoroethyl)imidazol-2-yl]methyl]adamantan-1-amine.

Molecular Properties

Compound NameN-[[1-(2,2,2-trifluoroethyl)imidazol-2-yl]methyl]adamantan-1-amine
PubChem CID99833620
Molecular FormulaC16H22F3N3
Molecular Weight313.37 g/mol
Exact Mass313.18
IUPAC NameN-[[1-(2,2,2-trifluoroethyl)imidazol-2-yl]methyl]adamantan-1-amine
SMILESFC(F)(F)Cn1ccnc1CNC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C16H22F3N3/c17-16(18,19)10-22-2-1-20-14(22)9-21-15-6-11-3-12(7-15)5-13(4-11)8-15/h1-2,11-13,21H,3-10H2
InChIKeyRSZZTVNKYUREFY-UHFFFAOYSA-N
XLogP3.50
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.37
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(1-Adamantyl)-1H-imidazole
CID 323381
1,3-Di(tricyclo(3.3.1.1~3,7~)decan-1-yl)-1H-imidazol-3-ium chloride
CID 2734915
2-(1-Adamantyl)imidazole
CID 64479
1,3-Bis(tricyclo[3.3.1.13,7]dec-1-yl)-1H-imidazolium
CID 2734916
Urea, N-[3-(1H-imidazol-1-yl)propyl]-N'-tricyclo[3.3.1.1(3,7)]dec-1-yl-
CID 5062873
1,3-Bis(1-adamantyl)imidazolium tetrafluoroborate
CID 16218105
1-(Adamantyl)-2-methylimidazole
CID 15502851
1-[Dicyclohexyl-[3-(trifluoromethyl)cyclohexyl]methyl]imidazole
CID 140440855
1-(1-adamantyl)-3-[3-(1H-imidazol-3-ium-3-yl)propyl]urea
CID 122707110
2,3-bis(1-adamantyl)-1H-imidazol-3-ium
CID 67173235
1-Adamantylmethylimidazole
CID 129830372
1,3-Bis(1-adamantyl)-2-chloroimidazol-1-ium
CID 138973572

Frequently Asked Questions

What is the IUPAC name of N-[[1-(2,2,2-trifluoroethyl)imidazol-2-yl]methyl]adamantan-1-amine?
The IUPAC name of N-[[1-(2,2,2-trifluoroethyl)imidazol-2-yl]methyl]adamantan-1-amine (CID 99833620) is N-[[1-(2,2,2-trifluoroethyl)imidazol-2-yl]methyl]adamantan-1-amine.
What is the SMILES notation for N-[[1-(2,2,2-trifluoroethyl)imidazol-2-yl]methyl]adamantan-1-amine?
The canonical SMILES for N-[[1-(2,2,2-trifluoroethyl)imidazol-2-yl]methyl]adamantan-1-amine is FC(F)(F)Cn1ccnc1CNC12CC3CC(CC(C3)C1)C2.
What is the InChIKey of N-[[1-(2,2,2-trifluoroethyl)imidazol-2-yl]methyl]adamantan-1-amine?
The InChIKey is RSZZTVNKYUREFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22F3N3/c17-16(18,19)10-22-2-1-20-14(22)9-21-15-6-11-3-12(7-15)5-13(4-11)8-15/h1-2,11-13,21H,3-10H2.
What are the key properties of N-[[1-(2,2,2-trifluoroethyl)imidazol-2-yl]methyl]adamantan-1-amine?
N-[[1-(2,2,2-trifluoroethyl)imidazol-2-yl]methyl]adamantan-1-amine has a molecular weight of 313.37 g/mol, XLogP of 3.50, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(2,2,2-trifluoroethyl)imidazol-2-yl]methyl]adamantan-1-amine is sourced from PubChem (CID 99833620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).