6-pentyl-2-(trifluoromethyl)cyclohexa-1,3-diene

C12H17F3 — CID 71163596

IUPAC6-pentyl-2-(trifluoromethyl)cyclohexa-1,3-diene
SMILESCCCCCC1C=C(C(F)(F)F)C=CC1
InChIInChI=1S/C12H17F3/c1-2-3-4-6-10-7-5-8-11(9-10)12(13,14)15/h5,8-10H,2-4,6-7H2,1H3
InChIKeyZCYHCONCVDIDPO-UHFFFAOYSA-N
MW218.26 g/mol
LogP4.63
Rot. Bonds4

About 6-pentyl-2-(trifluoromethyl)cyclohexa-1,3-diene

6-pentyl-2-(trifluoromethyl)cyclohexa-1,3-diene (PubChem CID 71163596) has the molecular formula C12H17F3 and a molecular weight of 218.26 g/mol. Its IUPAC name is 6-pentyl-2-(trifluoromethyl)cyclohexa-1,3-diene.

Molecular Properties

Compound Name6-pentyl-2-(trifluoromethyl)cyclohexa-1,3-diene
PubChem CID71163596
Molecular FormulaC12H17F3
Molecular Weight218.26 g/mol
Exact Mass218.13
IUPAC Name6-pentyl-2-(trifluoromethyl)cyclohexa-1,3-diene
SMILESCCCCCC1C=C(C(F)(F)F)C=CC1
InChIInChI=1S/C12H17F3/c1-2-3-4-6-10-7-5-8-11(9-10)12(13,14)15/h5,8-10H,2-4,6-7H2,1H3
InChIKeyZCYHCONCVDIDPO-UHFFFAOYSA-N
XLogP4.63
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.26
LogP ≤ 54.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-pentyl-2-(trifluoromethyl)cyclohexa-1,3-diene?
The IUPAC name of 6-pentyl-2-(trifluoromethyl)cyclohexa-1,3-diene (CID 71163596) is 6-pentyl-2-(trifluoromethyl)cyclohexa-1,3-diene.
What is the SMILES notation for 6-pentyl-2-(trifluoromethyl)cyclohexa-1,3-diene?
The canonical SMILES for 6-pentyl-2-(trifluoromethyl)cyclohexa-1,3-diene is CCCCCC1C=C(C(F)(F)F)C=CC1.
What is the InChIKey of 6-pentyl-2-(trifluoromethyl)cyclohexa-1,3-diene?
The InChIKey is ZCYHCONCVDIDPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17F3/c1-2-3-4-6-10-7-5-8-11(9-10)12(13,14)15/h5,8-10H,2-4,6-7H2,1H3.
What are the key properties of 6-pentyl-2-(trifluoromethyl)cyclohexa-1,3-diene?
6-pentyl-2-(trifluoromethyl)cyclohexa-1,3-diene has a molecular weight of 218.26 g/mol, XLogP of 4.63, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 6-pentyl-2-(trifluoromethyl)cyclohexa-1,3-diene is sourced from PubChem (CID 71163596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).