1,1-difluoro-4-prop-2-ynoxycyclohexane

C9H12F2O — CID 169409165

IUPAC1,1-difluoro-4-prop-2-ynoxycyclohexane
SMILESC#CCOC1CCC(F)(F)CC1
InChIInChI=1S/C9H12F2O/c1-2-7-12-8-3-5-9(10,11)6-4-8/h1,8H,3-7H2
InChIKeyFBDWWTAQYFTCJR-UHFFFAOYSA-N
MW174.19 g/mol
LogP2.21
Rot. Bonds2

About 1,1-difluoro-4-prop-2-ynoxycyclohexane

1,1-difluoro-4-prop-2-ynoxycyclohexane (PubChem CID 169409165) has the molecular formula C9H12F2O and a molecular weight of 174.19 g/mol. Its IUPAC name is 1,1-difluoro-4-prop-2-ynoxycyclohexane.

Molecular Properties

Compound Name1,1-difluoro-4-prop-2-ynoxycyclohexane
PubChem CID169409165
Molecular FormulaC9H12F2O
Molecular Weight174.19 g/mol
Exact Mass174.09
IUPAC Name1,1-difluoro-4-prop-2-ynoxycyclohexane
SMILESC#CCOC1CCC(F)(F)CC1
InChIInChI=1S/C9H12F2O/c1-2-7-12-8-3-5-9(10,11)6-4-8/h1,8H,3-7H2
InChIKeyFBDWWTAQYFTCJR-UHFFFAOYSA-N
XLogP2.21
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.19
LogP ≤ 52.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 1,1-difluoro-4-prop-2-ynoxycyclohexane?
The IUPAC name of 1,1-difluoro-4-prop-2-ynoxycyclohexane (CID 169409165) is 1,1-difluoro-4-prop-2-ynoxycyclohexane.
What is the SMILES notation for 1,1-difluoro-4-prop-2-ynoxycyclohexane?
The canonical SMILES for 1,1-difluoro-4-prop-2-ynoxycyclohexane is C#CCOC1CCC(F)(F)CC1.
What is the InChIKey of 1,1-difluoro-4-prop-2-ynoxycyclohexane?
The InChIKey is FBDWWTAQYFTCJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12F2O/c1-2-7-12-8-3-5-9(10,11)6-4-8/h1,8H,3-7H2.
What are the key properties of 1,1-difluoro-4-prop-2-ynoxycyclohexane?
1,1-difluoro-4-prop-2-ynoxycyclohexane has a molecular weight of 174.19 g/mol, XLogP of 2.21, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-difluoro-4-prop-2-ynoxycyclohexane is sourced from PubChem (CID 169409165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).