4-methyl-7-methylidene-3-(trifluoromethyl)-2,3,4,4a,5,6,8,8a-octahydro-1H-naphthalene

C13H19F3 — CID 145069429

IUPAC4-methyl-7-methylidene-3-(trifluoromethyl)-2,3,4,4a,5,6,8,8a-octahydro-1H-naphthalene
SMILESC=C1CCC2C(CCC(C(F)(F)F)C2C)C1
InChIInChI=1S/C13H19F3/c1-8-3-5-11-9(2)12(13(14,15)16)6-4-10(11)7-8/h9-12H,1,3-7H2,2H3
InChIKeyQLKKOYQNRAPOJU-UHFFFAOYSA-N
MW232.29 g/mol
LogP4.57
Rot. Bonds

About 4-methyl-7-methylidene-3-(trifluoromethyl)-2,3,4,4a,5,6,8,8a-octahydro-1H-naphthalene

4-methyl-7-methylidene-3-(trifluoromethyl)-2,3,4,4a,5,6,8,8a-octahydro-1H-naphthalene (PubChem CID 145069429) has the molecular formula C13H19F3 and a molecular weight of 232.29 g/mol. Its IUPAC name is 4-methyl-7-methylidene-3-(trifluoromethyl)-2,3,4,4a,5,6,8,8a-octahydro-1H-naphthalene.

Molecular Properties

Compound Name4-methyl-7-methylidene-3-(trifluoromethyl)-2,3,4,4a,5,6,8,8a-octahydro-1H-naphthalene
PubChem CID145069429
Molecular FormulaC13H19F3
Molecular Weight232.29 g/mol
Exact Mass232.14
IUPAC Name4-methyl-7-methylidene-3-(trifluoromethyl)-2,3,4,4a,5,6,8,8a-octahydro-1H-naphthalene
SMILESC=C1CCC2C(CCC(C(F)(F)F)C2C)C1
InChIInChI=1S/C13H19F3/c1-8-3-5-11-9(2)12(13(14,15)16)6-4-10(11)7-8/h9-12H,1,3-7H2,2H3
InChIKeyQLKKOYQNRAPOJU-UHFFFAOYSA-N
XLogP4.57
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.29
LogP ≤ 54.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-7-methylidene-3-(trifluoromethyl)-2,3,4,4a,5,6,8,8a-octahydro-1H-naphthalene?
The IUPAC name of 4-methyl-7-methylidene-3-(trifluoromethyl)-2,3,4,4a,5,6,8,8a-octahydro-1H-naphthalene (CID 145069429) is 4-methyl-7-methylidene-3-(trifluoromethyl)-2,3,4,4a,5,6,8,8a-octahydro-1H-naphthalene.
What is the SMILES notation for 4-methyl-7-methylidene-3-(trifluoromethyl)-2,3,4,4a,5,6,8,8a-octahydro-1H-naphthalene?
The canonical SMILES for 4-methyl-7-methylidene-3-(trifluoromethyl)-2,3,4,4a,5,6,8,8a-octahydro-1H-naphthalene is C=C1CCC2C(CCC(C(F)(F)F)C2C)C1.
What is the InChIKey of 4-methyl-7-methylidene-3-(trifluoromethyl)-2,3,4,4a,5,6,8,8a-octahydro-1H-naphthalene?
The InChIKey is QLKKOYQNRAPOJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19F3/c1-8-3-5-11-9(2)12(13(14,15)16)6-4-10(11)7-8/h9-12H,1,3-7H2,2H3.
What are the key properties of 4-methyl-7-methylidene-3-(trifluoromethyl)-2,3,4,4a,5,6,8,8a-octahydro-1H-naphthalene?
4-methyl-7-methylidene-3-(trifluoromethyl)-2,3,4,4a,5,6,8,8a-octahydro-1H-naphthalene has a molecular weight of 232.29 g/mol, XLogP of 4.57, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-7-methylidene-3-(trifluoromethyl)-2,3,4,4a,5,6,8,8a-octahydro-1H-naphthalene is sourced from PubChem (CID 145069429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).