5-methyl-3-(3-methylbutan-2-yl)-8-(trifluoromethyl)-3,4,5,6-tetrahydroazocine

C14H22F3N — CID 91155669

IUPAC5-methyl-3-(3-methylbutan-2-yl)-8-(trifluoromethyl)-3,4,5,6-tetrahydroazocine
SMILESCC1CC=C(C(F)(F)F)/N=C\C(C(C)C(C)C)C1
InChIInChI=1S/C14H22F3N/c1-9(2)11(4)12-7-10(3)5-6-13(18-8-12)14(15,16)17/h6,8-12H,5,7H2,1-4H3/b13-6?,18-8-
InChIKeyGHSRYOIHFDUAAN-XJIFBQIZSA-N
MW261.33 g/mol
LogP4.84
Rot. Bonds2

About 5-methyl-3-(3-methylbutan-2-yl)-8-(trifluoromethyl)-3,4,5,6-tetrahydroazocine

5-methyl-3-(3-methylbutan-2-yl)-8-(trifluoromethyl)-3,4,5,6-tetrahydroazocine (PubChem CID 91155669) has the molecular formula C14H22F3N and a molecular weight of 261.33 g/mol. Its IUPAC name is 5-methyl-3-(3-methylbutan-2-yl)-8-(trifluoromethyl)-3,4,5,6-tetrahydroazocine.

Molecular Properties

Compound Name5-methyl-3-(3-methylbutan-2-yl)-8-(trifluoromethyl)-3,4,5,6-tetrahydroazocine
PubChem CID91155669
Molecular FormulaC14H22F3N
Molecular Weight261.33 g/mol
Exact Mass261.17
IUPAC Name5-methyl-3-(3-methylbutan-2-yl)-8-(trifluoromethyl)-3,4,5,6-tetrahydroazocine
SMILESCC1CC=C(C(F)(F)F)/N=C\C(C(C)C(C)C)C1
InChIInChI=1S/C14H22F3N/c1-9(2)11(4)12-7-10(3)5-6-13(18-8-12)14(15,16)17/h6,8-12H,5,7H2,1-4H3/b13-6?,18-8-
InChIKeyGHSRYOIHFDUAAN-XJIFBQIZSA-N
XLogP4.84
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.33
LogP ≤ 54.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

4,7-dimethyl-5-(1,1,2-trifluoroethyl)-4,5-dihydro-3H-azepine
CID 123254628
[2-[4-Methyl-6-(trifluoromethyl)-3,4-dihydropyridin-3-yl]cyclopentylidene]cyanamide
CID 162545622
(2Z,6E)-7-(1,1-difluoroethyl)-2-(6-methyloctyl)-4,5-dihydroazocine
CID 171493089
(2Z,6E)-7-(1,1-difluoroethyl)-2-[(6R)-6-methyloctyl]-4,5-dihydroazocine
CID 171493188
3-(2-Methylpropyl)-4a,5,6,7,8,9,10,10a-octahydrocycloocta[c]pyridine
CID 146319659

Frequently Asked Questions

What is the IUPAC name of 5-methyl-3-(3-methylbutan-2-yl)-8-(trifluoromethyl)-3,4,5,6-tetrahydroazocine?
The IUPAC name of 5-methyl-3-(3-methylbutan-2-yl)-8-(trifluoromethyl)-3,4,5,6-tetrahydroazocine (CID 91155669) is 5-methyl-3-(3-methylbutan-2-yl)-8-(trifluoromethyl)-3,4,5,6-tetrahydroazocine.
What is the SMILES notation for 5-methyl-3-(3-methylbutan-2-yl)-8-(trifluoromethyl)-3,4,5,6-tetrahydroazocine?
The canonical SMILES for 5-methyl-3-(3-methylbutan-2-yl)-8-(trifluoromethyl)-3,4,5,6-tetrahydroazocine is CC1CC=C(C(F)(F)F)/N=C\C(C(C)C(C)C)C1.
What is the InChIKey of 5-methyl-3-(3-methylbutan-2-yl)-8-(trifluoromethyl)-3,4,5,6-tetrahydroazocine?
The InChIKey is GHSRYOIHFDUAAN-XJIFBQIZSA-N. The full InChI is InChI=1S/C14H22F3N/c1-9(2)11(4)12-7-10(3)5-6-13(18-8-12)14(15,16)17/h6,8-12H,5,7H2,1-4H3/b13-6?,18-8-.
What are the key properties of 5-methyl-3-(3-methylbutan-2-yl)-8-(trifluoromethyl)-3,4,5,6-tetrahydroazocine?
5-methyl-3-(3-methylbutan-2-yl)-8-(trifluoromethyl)-3,4,5,6-tetrahydroazocine has a molecular weight of 261.33 g/mol, XLogP of 4.84, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-3-(3-methylbutan-2-yl)-8-(trifluoromethyl)-3,4,5,6-tetrahydroazocine is sourced from PubChem (CID 91155669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).