1-(difluoromethyl)-3-prop-1-ynylcyclohexane

C10H14F2 — CID 67237805

IUPAC1-(difluoromethyl)-3-prop-1-ynylcyclohexane
SMILESCC#CC1CCCC(C(F)F)C1
InChIInChI=1S/C10H14F2/c1-2-4-8-5-3-6-9(7-8)10(11)12/h8-10H,3,5-7H2,1H3
InChIKeyXOHPZTVIGBEETK-UHFFFAOYSA-N
MW172.22 g/mol
LogP3.08
Rot. Bonds1

About 1-(difluoromethyl)-3-prop-1-ynylcyclohexane

1-(difluoromethyl)-3-prop-1-ynylcyclohexane (PubChem CID 67237805) has the molecular formula C10H14F2 and a molecular weight of 172.22 g/mol. Its IUPAC name is 1-(difluoromethyl)-3-prop-1-ynylcyclohexane.

Molecular Properties

Compound Name1-(difluoromethyl)-3-prop-1-ynylcyclohexane
PubChem CID67237805
Molecular FormulaC10H14F2
Molecular Weight172.22 g/mol
Exact Mass172.11
IUPAC Name1-(difluoromethyl)-3-prop-1-ynylcyclohexane
SMILESCC#CC1CCCC(C(F)F)C1
InChIInChI=1S/C10H14F2/c1-2-4-8-5-3-6-9(7-8)10(11)12/h8-10H,3,5-7H2,1H3
InChIKeyXOHPZTVIGBEETK-UHFFFAOYSA-N
XLogP3.08
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.22
LogP ≤ 53.08
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 1-(difluoromethyl)-3-prop-1-ynylcyclohexane?
The IUPAC name of 1-(difluoromethyl)-3-prop-1-ynylcyclohexane (CID 67237805) is 1-(difluoromethyl)-3-prop-1-ynylcyclohexane.
What is the SMILES notation for 1-(difluoromethyl)-3-prop-1-ynylcyclohexane?
The canonical SMILES for 1-(difluoromethyl)-3-prop-1-ynylcyclohexane is CC#CC1CCCC(C(F)F)C1.
What is the InChIKey of 1-(difluoromethyl)-3-prop-1-ynylcyclohexane?
The InChIKey is XOHPZTVIGBEETK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14F2/c1-2-4-8-5-3-6-9(7-8)10(11)12/h8-10H,3,5-7H2,1H3.
What are the key properties of 1-(difluoromethyl)-3-prop-1-ynylcyclohexane?
1-(difluoromethyl)-3-prop-1-ynylcyclohexane has a molecular weight of 172.22 g/mol, XLogP of 3.08, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(difluoromethyl)-3-prop-1-ynylcyclohexane is sourced from PubChem (CID 67237805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).