5-(1,1-difluoroethyl)-2-prop-1-ynylcyclohexa-1,3-diene

C11H12F2 — CID 89259519

IUPAC5-(1,1-difluoroethyl)-2-prop-1-ynylcyclohexa-1,3-diene
SMILESCC#CC1=CCC(C(C)(F)F)C=C1
InChIInChI=1S/C11H12F2/c1-3-4-9-5-7-10(8-6-9)11(2,12)13/h5-7,10H,8H2,1-2H3
InChIKeyPGCHTZJUYJVVKR-UHFFFAOYSA-N
MW182.21 g/mol
LogP3.17
Rot. Bonds1

About 5-(1,1-difluoroethyl)-2-prop-1-ynylcyclohexa-1,3-diene

5-(1,1-difluoroethyl)-2-prop-1-ynylcyclohexa-1,3-diene (PubChem CID 89259519) has the molecular formula C11H12F2 and a molecular weight of 182.21 g/mol. Its IUPAC name is 5-(1,1-difluoroethyl)-2-prop-1-ynylcyclohexa-1,3-diene.

Molecular Properties

Compound Name5-(1,1-difluoroethyl)-2-prop-1-ynylcyclohexa-1,3-diene
PubChem CID89259519
Molecular FormulaC11H12F2
Molecular Weight182.21 g/mol
Exact Mass182.09
IUPAC Name5-(1,1-difluoroethyl)-2-prop-1-ynylcyclohexa-1,3-diene
SMILESCC#CC1=CCC(C(C)(F)F)C=C1
InChIInChI=1S/C11H12F2/c1-3-4-9-5-7-10(8-6-9)11(2,12)13/h5-7,10H,8H2,1-2H3
InChIKeyPGCHTZJUYJVVKR-UHFFFAOYSA-N
XLogP3.17
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.21
LogP ≤ 53.17
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 5-(1,1-difluoroethyl)-2-prop-1-ynylcyclohexa-1,3-diene?
The IUPAC name of 5-(1,1-difluoroethyl)-2-prop-1-ynylcyclohexa-1,3-diene (CID 89259519) is 5-(1,1-difluoroethyl)-2-prop-1-ynylcyclohexa-1,3-diene.
What is the SMILES notation for 5-(1,1-difluoroethyl)-2-prop-1-ynylcyclohexa-1,3-diene?
The canonical SMILES for 5-(1,1-difluoroethyl)-2-prop-1-ynylcyclohexa-1,3-diene is CC#CC1=CCC(C(C)(F)F)C=C1.
What is the InChIKey of 5-(1,1-difluoroethyl)-2-prop-1-ynylcyclohexa-1,3-diene?
The InChIKey is PGCHTZJUYJVVKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12F2/c1-3-4-9-5-7-10(8-6-9)11(2,12)13/h5-7,10H,8H2,1-2H3.
What are the key properties of 5-(1,1-difluoroethyl)-2-prop-1-ynylcyclohexa-1,3-diene?
5-(1,1-difluoroethyl)-2-prop-1-ynylcyclohexa-1,3-diene has a molecular weight of 182.21 g/mol, XLogP of 3.17, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1,1-difluoroethyl)-2-prop-1-ynylcyclohexa-1,3-diene is sourced from PubChem (CID 89259519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).