6-(2,2,2-trifluoroethylamino)hexyl adamantane-1-carboxylate

C19H30F3NO2 — CID 67966971

IUPAC6-(2,2,2-trifluoroethylamino)hexyl adamantane-1-carboxylate
SMILESO=C(OCCCCCCNCC(F)(F)F)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C19H30F3NO2/c20-19(21,22)13-23-5-3-1-2-4-6-25-17(24)18-10-14-7-15(11-18)9-16(8-14)12-18/h14-16,23H,1-13H2
InChIKeySHKMJKWBHXIBGS-UHFFFAOYSA-N
MW361.45 g/mol
LogP4.46
Rot. Bonds9

About 6-(2,2,2-trifluoroethylamino)hexyl adamantane-1-carboxylate

6-(2,2,2-trifluoroethylamino)hexyl adamantane-1-carboxylate (PubChem CID 67966971) has the molecular formula C19H30F3NO2 and a molecular weight of 361.45 g/mol. Its IUPAC name is 6-(2,2,2-trifluoroethylamino)hexyl adamantane-1-carboxylate.

Molecular Properties

Compound Name6-(2,2,2-trifluoroethylamino)hexyl adamantane-1-carboxylate
PubChem CID67966971
Molecular FormulaC19H30F3NO2
Molecular Weight361.45 g/mol
Exact Mass361.22
IUPAC Name6-(2,2,2-trifluoroethylamino)hexyl adamantane-1-carboxylate
SMILESO=C(OCCCCCCNCC(F)(F)F)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C19H30F3NO2/c20-19(21,22)13-23-5-3-1-2-4-6-25-17(24)18-10-14-7-15(11-18)9-16(8-14)12-18/h14-16,23H,1-13H2
InChIKeySHKMJKWBHXIBGS-UHFFFAOYSA-N
XLogP4.46
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.45
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 6-(2,2,2-trifluoroethylamino)hexyl adamantane-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

6,6,7,7-tetrafluorooctyl adamantane-1-carboxylate
CID 89280251
5-bromopentyl adamantane-1-carboxylate
CID 102110457
tridecyl adamantane-1-carboxylate
CID 585445
2-[4-(adamantane-1-carbonyloxy)butoxy]-1,1,2,2-tetrafluoroethanesulfonic acid
CID 122518340
[2-(adamantane-1-carbonyloxy)-3-(2,2,2-trifluoroethylamino)propyl] adamantane-1-carboxylate
CID 67966975
4-(adamantane-1-carbonyloxy)-2,2-difluorobutanoic acid
CID 170225372
2-(2-bromo-2,2-difluoroacetyl)oxyethyl adamantane-1-carboxylate
CID 164579755
2-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propanoyl]oxyethyl adamantane-1-carboxylate
CID 162508356
3,3,4,4-tetrafluoropentyl adamantane-1-carboxylate
CID 58122770
6-(tricyclo[3.3.1.03,7]nonane-1-carbonyloxy)-N-(trifluoromethylsulfonyl)hexan-1-amine oxide
CID 163938780
(2-bromo-2,2-difluoroethyl) adamantane-1-carboxylate
CID 59185161
4-[2-(trifluoromethylsulfonyl)cyclopentyl]butyl adamantane-1-carboxylate
CID 163492168

Frequently Asked Questions

What is the IUPAC name of 6-(2,2,2-trifluoroethylamino)hexyl adamantane-1-carboxylate?
The IUPAC name of 6-(2,2,2-trifluoroethylamino)hexyl adamantane-1-carboxylate (CID 67966971) is 6-(2,2,2-trifluoroethylamino)hexyl adamantane-1-carboxylate.
What is the SMILES notation for 6-(2,2,2-trifluoroethylamino)hexyl adamantane-1-carboxylate?
The canonical SMILES for 6-(2,2,2-trifluoroethylamino)hexyl adamantane-1-carboxylate is O=C(OCCCCCCNCC(F)(F)F)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 6-(2,2,2-trifluoroethylamino)hexyl adamantane-1-carboxylate?
The InChIKey is SHKMJKWBHXIBGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30F3NO2/c20-19(21,22)13-23-5-3-1-2-4-6-25-17(24)18-10-14-7-15(11-18)9-16(8-14)12-18/h14-16,23H,1-13H2.
What are the key properties of 6-(2,2,2-trifluoroethylamino)hexyl adamantane-1-carboxylate?
6-(2,2,2-trifluoroethylamino)hexyl adamantane-1-carboxylate has a molecular weight of 361.45 g/mol, XLogP of 4.46, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2,2,2-trifluoroethylamino)hexyl adamantane-1-carboxylate is sourced from PubChem (CID 67966971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).