1-tert-butyl-4,4-difluorocyclohexene;4-tert-butyl-1-fluoro-1-methylcyclohexane;1-tert-butyl-4-methylcyclohexane

C32H59F3 — CID 157286813

IUPAC1-tert-butyl-4,4-difluorocyclohexene;4-tert-butyl-1-fluoro-1-methylcyclohexane;1-tert-butyl-4-methylcyclohexane
SMILESCC(C)(C)C1=CCC(F)(F)CC1.CC1(F)CCC(C(C)(C)C)CC1.CC1CCC(C(C)(C)C)CC1
InChIInChI=1S/C11H21F.C11H22.C10H16F2/c1-10(2,3)9-5-7-11(4,12)8-6-9;1-9-5-7-10(8-6-9)11(2,3)4;1-9(2,3)8-4-6-10(11,12)7-5-8/h9H,5-8H2,1-4H3;9-10H,5-8H2,1-4H3;4H,5-7H2,1-3H3
InChIKeyBAIFABUMLSULEK-UHFFFAOYSA-N
MW500.82 g/mol
LogP11.59
Rot. Bonds

About 1-tert-butyl-4,4-difluorocyclohexene;4-tert-butyl-1-fluoro-1-methylcyclohexane;1-tert-butyl-4-methylcyclohexane

1-tert-butyl-4,4-difluorocyclohexene;4-tert-butyl-1-fluoro-1-methylcyclohexane;1-tert-butyl-4-methylcyclohexane (PubChem CID 157286813) has the molecular formula C32H59F3 and a molecular weight of 500.82 g/mol. Its IUPAC name is 1-tert-butyl-4,4-difluorocyclohexene;4-tert-butyl-1-fluoro-1-methylcyclohexane;1-tert-butyl-4-methylcyclohexane.

Molecular Properties

Compound Name1-tert-butyl-4,4-difluorocyclohexene;4-tert-butyl-1-fluoro-1-methylcyclohexane;1-tert-butyl-4-methylcyclohexane
PubChem CID157286813
Molecular FormulaC32H59F3
Molecular Weight500.82 g/mol
Exact Mass500.46
IUPAC Name1-tert-butyl-4,4-difluorocyclohexene;4-tert-butyl-1-fluoro-1-methylcyclohexane;1-tert-butyl-4-methylcyclohexane
SMILESCC(C)(C)C1=CCC(F)(F)CC1.CC1(F)CCC(C(C)(C)C)CC1.CC1CCC(C(C)(C)C)CC1
InChIInChI=1S/C11H21F.C11H22.C10H16F2/c1-10(2,3)9-5-7-11(4,12)8-6-9;1-9-5-7-10(8-6-9)11(2,3)4;1-9(2,3)8-4-6-10(11,12)7-5-8/h9H,5-8H2,1-4H3;9-10H,5-8H2,1-4H3;4H,5-7H2,1-3H3
InChIKeyBAIFABUMLSULEK-UHFFFAOYSA-N
XLogP11.59
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.82
LogP ≤ 511.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

1-tert-butyl-4-methylcyclohexane;ethane;methane
CID 143180692
1,4-ditert-butylcyclohexane;bis(1,4-dimethylcyclohexane)
CID 158485591
1-tert-butyl-4-methylbenzene;1-tert-butyl-4-methylcyclohexane;1-tert-butyl-4-methylcyclohexene;(4R)-1-tert-butyl-4-methylcyclohexene;(4S)-1-tert-butyl-4-methylcyclohexene;1,4-dimethylcyclohexane;propane
CID 167689429
1-tert-butyl-4-methylcyclohexane;hydrobromide
CID 70497409
4-methyl-1-[2-(4-methylcyclohexyl)propan-2-yl]cyclohexene
CID 143303546
1-tert-butyl-4-methylcyclohexane;methane;propane
CID 143180691
4-tert-butyl-1,1-difluorocyclohexane;3-tert-butyl-1,1-difluorocyclopentane
CID 158523414
4-tert-butyl-1,1-difluorocyclohexane;3-tert-butyl-1,1-difluorocyclopentane;1-tert-butyl-3,3-difluorocyclopentene;4-tert-butyl-1,1-dimethylcyclohexane;3-tert-butyl-1,1-dimethylcyclopentane;1-tert-butyl-3,3-dimethylcyclopentene;1-tert-butyl-4-fluorocyclohexane;1-tert-butyl-3-fluorocyclopentane;1-tert-butyl-3-fluorocyclopentene;1-tert-butyl-4-methylcyclohexane;1-tert-butyl-3-methylcyclopentane;1-tert-butyl-3-methylcyclopentene;4,4-difluoro-1-propan-2-ylcyclohexene;4,4-dimethyl-1-propan-2-ylcyclohexene;1-fluoro-1-methyl-3-propan-2-ylcyclobutane;4-fluoro-1-propan-2-ylcyclohexene;4-methyl-1-propan-2-ylcyclohexene;1-methyl-1-propan-2-ylcyclopropane;1-propan-2-yl-1-(trifluoromethyl)cyclopropane
CID 158255135
3-tert-butyl-1,1-dimethylcyclohexane;1-tert-butyl-5,5-dimethylcyclohexene;methane
CID 158137859
3-tert-butyl-1,1-difluorocyclopentane
CID 59458655
(4-tert-butylcyclohexyl)-(4-methylcyclohexyl)iodanium
CID 140778800
1-(bromomethyl)-4-tert-butyl-1-pentan-2-ylcyclohexane
CID 107893201

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-4,4-difluorocyclohexene;4-tert-butyl-1-fluoro-1-methylcyclohexane;1-tert-butyl-4-methylcyclohexane?
The IUPAC name of 1-tert-butyl-4,4-difluorocyclohexene;4-tert-butyl-1-fluoro-1-methylcyclohexane;1-tert-butyl-4-methylcyclohexane (CID 157286813) is 1-tert-butyl-4,4-difluorocyclohexene;4-tert-butyl-1-fluoro-1-methylcyclohexane;1-tert-butyl-4-methylcyclohexane.
What is the SMILES notation for 1-tert-butyl-4,4-difluorocyclohexene;4-tert-butyl-1-fluoro-1-methylcyclohexane;1-tert-butyl-4-methylcyclohexane?
The canonical SMILES for 1-tert-butyl-4,4-difluorocyclohexene;4-tert-butyl-1-fluoro-1-methylcyclohexane;1-tert-butyl-4-methylcyclohexane is CC(C)(C)C1=CCC(F)(F)CC1.CC1(F)CCC(C(C)(C)C)CC1.CC1CCC(C(C)(C)C)CC1.
What is the InChIKey of 1-tert-butyl-4,4-difluorocyclohexene;4-tert-butyl-1-fluoro-1-methylcyclohexane;1-tert-butyl-4-methylcyclohexane?
The InChIKey is BAIFABUMLSULEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21F.C11H22.C10H16F2/c1-10(2,3)9-5-7-11(4,12)8-6-9;1-9-5-7-10(8-6-9)11(2,3)4;1-9(2,3)8-4-6-10(11,12)7-5-8/h9H,5-8H2,1-4H3;9-10H,5-8H2,1-4H3;4H,5-7H2,1-3H3.
What are the key properties of 1-tert-butyl-4,4-difluorocyclohexene;4-tert-butyl-1-fluoro-1-methylcyclohexane;1-tert-butyl-4-methylcyclohexane?
1-tert-butyl-4,4-difluorocyclohexene;4-tert-butyl-1-fluoro-1-methylcyclohexane;1-tert-butyl-4-methylcyclohexane has a molecular weight of 500.82 g/mol, XLogP of 11.59, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-4,4-difluorocyclohexene;4-tert-butyl-1-fluoro-1-methylcyclohexane;1-tert-butyl-4-methylcyclohexane is sourced from PubChem (CID 157286813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).