2-prop-1-ynyl-5-(trifluoromethyl)cyclohexa-1,3-diene

C10H9F3 — CID 89176404

IUPAC2-prop-1-ynyl-5-(trifluoromethyl)cyclohexa-1,3-diene
SMILESCC#CC1=CCC(C(F)(F)F)C=C1
InChIInChI=1S/C10H9F3/c1-2-3-8-4-6-9(7-5-8)10(11,12)13/h4-6,9H,7H2,1H3
InChIKeyWYFIHQWXSUHFFD-UHFFFAOYSA-N
MW186.18 g/mol
LogP3.07
Rot. Bonds

About 2-prop-1-ynyl-5-(trifluoromethyl)cyclohexa-1,3-diene

2-prop-1-ynyl-5-(trifluoromethyl)cyclohexa-1,3-diene (PubChem CID 89176404) has the molecular formula C10H9F3 and a molecular weight of 186.18 g/mol. Its IUPAC name is 2-prop-1-ynyl-5-(trifluoromethyl)cyclohexa-1,3-diene.

Molecular Properties

Compound Name2-prop-1-ynyl-5-(trifluoromethyl)cyclohexa-1,3-diene
PubChem CID89176404
Molecular FormulaC10H9F3
Molecular Weight186.18 g/mol
Exact Mass186.07
IUPAC Name2-prop-1-ynyl-5-(trifluoromethyl)cyclohexa-1,3-diene
SMILESCC#CC1=CCC(C(F)(F)F)C=C1
InChIInChI=1S/C10H9F3/c1-2-3-8-4-6-9(7-5-8)10(11,12)13/h4-6,9H,7H2,1H3
InChIKeyWYFIHQWXSUHFFD-UHFFFAOYSA-N
XLogP3.07
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.18
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-prop-1-ynyl-5-(trifluoromethyl)cyclohexa-1,3-diene?
The IUPAC name of 2-prop-1-ynyl-5-(trifluoromethyl)cyclohexa-1,3-diene (CID 89176404) is 2-prop-1-ynyl-5-(trifluoromethyl)cyclohexa-1,3-diene.
What is the SMILES notation for 2-prop-1-ynyl-5-(trifluoromethyl)cyclohexa-1,3-diene?
The canonical SMILES for 2-prop-1-ynyl-5-(trifluoromethyl)cyclohexa-1,3-diene is CC#CC1=CCC(C(F)(F)F)C=C1.
What is the InChIKey of 2-prop-1-ynyl-5-(trifluoromethyl)cyclohexa-1,3-diene?
The InChIKey is WYFIHQWXSUHFFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9F3/c1-2-3-8-4-6-9(7-5-8)10(11,12)13/h4-6,9H,7H2,1H3.
What are the key properties of 2-prop-1-ynyl-5-(trifluoromethyl)cyclohexa-1,3-diene?
2-prop-1-ynyl-5-(trifluoromethyl)cyclohexa-1,3-diene has a molecular weight of 186.18 g/mol, XLogP of 3.07, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-prop-1-ynyl-5-(trifluoromethyl)cyclohexa-1,3-diene is sourced from PubChem (CID 89176404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).