1,2-difluoro-3-oct-1-yn-3-yloxycyclohexane

C14H22F2O — CID 89144653

IUPAC1,2-difluoro-3-oct-1-yn-3-yloxycyclohexane
SMILESC#CC(CCCCC)OC1CCCC(F)C1F
InChIInChI=1S/C14H22F2O/c1-3-5-6-8-11(4-2)17-13-10-7-9-12(15)14(13)16/h2,11-14H,3,5-10H2,1H3
InChIKeyLHTQEPHCZZRRID-UHFFFAOYSA-N
MW244.32 g/mol
LogP3.81
Rot. Bonds6

About 1,2-difluoro-3-oct-1-yn-3-yloxycyclohexane

1,2-difluoro-3-oct-1-yn-3-yloxycyclohexane (PubChem CID 89144653) has the molecular formula C14H22F2O and a molecular weight of 244.32 g/mol. Its IUPAC name is 1,2-difluoro-3-oct-1-yn-3-yloxycyclohexane.

Molecular Properties

Compound Name1,2-difluoro-3-oct-1-yn-3-yloxycyclohexane
PubChem CID89144653
Molecular FormulaC14H22F2O
Molecular Weight244.32 g/mol
Exact Mass244.16
IUPAC Name1,2-difluoro-3-oct-1-yn-3-yloxycyclohexane
SMILESC#CC(CCCCC)OC1CCCC(F)C1F
InChIInChI=1S/C14H22F2O/c1-3-5-6-8-11(4-2)17-13-10-7-9-12(15)14(13)16/h2,11-14H,3,5-10H2,1H3
InChIKeyLHTQEPHCZZRRID-UHFFFAOYSA-N
XLogP3.81
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.32
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

3-Butoxyoct-1-yne
CID 20555681
(3S,4S)-3-t-butyloxy-4-fluoro-1-octyne
CID 15567161
(3S,4R)-4-fluoro-3-[(2-methylpropan-2-yl)oxy]oct-1-yne
CID 57067618
2,3-Difluoro-1-methyl-4-oct-1-yn-3-yloxycyclohexane
CID 90305159
1-Butoxy-2,3-difluorocyclohexane
CID 145726207
3-Pentoxyoct-1-yne
CID 11041692
3-Prop-2-ynoxyoct-1-yne
CID 91563507
1,1,1-Trifluoro-4-prop-2-ynoxydec-2-yne
CID 46188728
1,1-Difluoro-4-(prop-2-yn-1-yloxy)cyclohexane
CID 169409165
4-Cyclohexyloxybut-1-yne
CID 12510711
3-Ethoxyoct-1-yne
CID 20555693
(3S)-3-butoxyoct-1-yne
CID 53924532

Frequently Asked Questions

What is the IUPAC name of 1,2-difluoro-3-oct-1-yn-3-yloxycyclohexane?
The IUPAC name of 1,2-difluoro-3-oct-1-yn-3-yloxycyclohexane (CID 89144653) is 1,2-difluoro-3-oct-1-yn-3-yloxycyclohexane.
What is the SMILES notation for 1,2-difluoro-3-oct-1-yn-3-yloxycyclohexane?
The canonical SMILES for 1,2-difluoro-3-oct-1-yn-3-yloxycyclohexane is C#CC(CCCCC)OC1CCCC(F)C1F.
What is the InChIKey of 1,2-difluoro-3-oct-1-yn-3-yloxycyclohexane?
The InChIKey is LHTQEPHCZZRRID-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22F2O/c1-3-5-6-8-11(4-2)17-13-10-7-9-12(15)14(13)16/h2,11-14H,3,5-10H2,1H3.
What are the key properties of 1,2-difluoro-3-oct-1-yn-3-yloxycyclohexane?
1,2-difluoro-3-oct-1-yn-3-yloxycyclohexane has a molecular weight of 244.32 g/mol, XLogP of 3.81, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-difluoro-3-oct-1-yn-3-yloxycyclohexane is sourced from PubChem (CID 89144653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).