8-tert-butyl-3,3-difluoro-8-methylcyclononyne

C14H22F2 — CID 170029766

IUPAC8-tert-butyl-3,3-difluoro-8-methylcyclononyne
SMILESCC(C)(C)C1(C)CC#CC(F)(F)CCCC1
InChIInChI=1S/C14H22F2/c1-12(2,3)13(4)8-5-6-10-14(15,16)11-7-9-13/h5-6,8-10H2,1-4H3
InChIKeyZMPSXULCAWTGPS-UHFFFAOYSA-N
MW228.33 g/mol
LogP4.64
Rot. Bonds

About 8-tert-butyl-3,3-difluoro-8-methylcyclononyne

8-tert-butyl-3,3-difluoro-8-methylcyclononyne (PubChem CID 170029766) has the molecular formula C14H22F2 and a molecular weight of 228.33 g/mol. Its IUPAC name is 8-tert-butyl-3,3-difluoro-8-methylcyclononyne.

Molecular Properties

Compound Name8-tert-butyl-3,3-difluoro-8-methylcyclononyne
PubChem CID170029766
Molecular FormulaC14H22F2
Molecular Weight228.33 g/mol
Exact Mass228.17
IUPAC Name8-tert-butyl-3,3-difluoro-8-methylcyclononyne
SMILESCC(C)(C)C1(C)CC#CC(F)(F)CCCC1
InChIInChI=1S/C14H22F2/c1-12(2,3)13(4)8-5-6-10-14(15,16)11-7-9-13/h5-6,8-10H2,1-4H3
InChIKeyZMPSXULCAWTGPS-UHFFFAOYSA-N
XLogP4.64
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.33
LogP ≤ 54.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

4-(2,2-Dimethylpropyl)-3,3-difluorocyclooctyne
CID 57611680
(3R)-2,2,3,8,8-pentamethyl-3-(trifluoromethyl)nonane
CID 59378140
(3S)-2,2,3,8,8-pentamethyl-3-(trifluoromethyl)nonane
CID 59378145
3,6-Diethyl-4,4,5-trifluoro-3,5,6-trimethyloctane
CID 89233447
4,4,5-Trifluoro-3,3,5,6,6-pentamethyloctane
CID 89233545
6-Tert-butyl-3,3-difluorocyclooctyne
CID 90379424
8-Ethyl-3,3-difluoro-8-methylcyclononyne
CID 123450023
3,3-Difluoro-8,8-dimethylcyclononyne
CID 123471391
8-Butyl-3,3-difluoro-8-methylcyclononyne
CID 123476999
4-Tert-butyl-3,3-difluorocyclooctyne
CID 130313846
3-Tert-butyl-3-fluorocyclooctyne
CID 130313848
3-(Difluoromethyl)-4-ethyl-3,4,6,6-tetramethyloctane
CID 130442030

Frequently Asked Questions

What is the IUPAC name of 8-tert-butyl-3,3-difluoro-8-methylcyclononyne?
The IUPAC name of 8-tert-butyl-3,3-difluoro-8-methylcyclononyne (CID 170029766) is 8-tert-butyl-3,3-difluoro-8-methylcyclononyne.
What is the SMILES notation for 8-tert-butyl-3,3-difluoro-8-methylcyclononyne?
The canonical SMILES for 8-tert-butyl-3,3-difluoro-8-methylcyclononyne is CC(C)(C)C1(C)CC#CC(F)(F)CCCC1.
What is the InChIKey of 8-tert-butyl-3,3-difluoro-8-methylcyclononyne?
The InChIKey is ZMPSXULCAWTGPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22F2/c1-12(2,3)13(4)8-5-6-10-14(15,16)11-7-9-13/h5-6,8-10H2,1-4H3.
What are the key properties of 8-tert-butyl-3,3-difluoro-8-methylcyclononyne?
8-tert-butyl-3,3-difluoro-8-methylcyclononyne has a molecular weight of 228.33 g/mol, XLogP of 4.64, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 8-tert-butyl-3,3-difluoro-8-methylcyclononyne is sourced from PubChem (CID 170029766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).