1,1-difluoro-4-methoxy-4-propan-2-ylcyclohexane;1,1-difluoro-4-propan-2-ylcyclohexane;3,3-difluoro-1-propan-2-ylpiperidine;4,4-difluoro-1-propan-2-ylpiperidine;3,3-difluoro-1-propan-2-ylpyrrolidine;1-ethoxy-4,4-difluoro-1-propan-2-ylcyclohexane

C53H97F12N3O2 — CID 162026245

IUPAC1,1-difluoro-4-methoxy-4-propan-2-ylcyclohexane;1,1-difluoro-4-propan-2-ylcyclohexane;3,3-difluoro-1-propan-2-ylpiperidine;4,4-difluoro-1-propan-2-ylpiperidine;3,3-difluoro-1-propan-2-ylpyrrolidine;1-ethoxy-4,4-difluoro-1-propan-2-ylcyclohexane
SMILESCC(C)C1CCC(F)(F)CC1.CC(C)N1CCC(F)(F)C1.CC(C)N1CCC(F)(F)CC1.CC(C)N1CCCC(F)(F)C1.CCOC1(C(C)C)CCC(F)(F)CC1.COC1(C(C)C)CCC(F)(F)CC1
InChIInChI=1S/C11H20F2O.C10H18F2O.C9H16F2.2C8H15F2N.C7H13F2N/c1-4-14-10(9(2)3)5-7-11(12,13)8-6-10;1-8(2)9(13-3)4-6-10(11,12)7-5-9;1-7(2)8-3-5-9(10,11)6-4-8;1-7(2)11-5-3-8(9,10)4-6-11;1-7(2)11-5-3-4-8(9,10)6-11;1-6(2)10-4-3-7(8,9)5-10/h9H,4-8H2,1-3H3;8H,4-7H2,1-3H3;7-8H,3-6H2,1-2H3;2*7H,3-6H2,1-2H3;6H,3-5H2,1-2H3
InChIKeyYVKGXHGBXGMJBW-UHFFFAOYSA-N
MW1036.35 g/mol
LogP16.32
Rot. Bonds9

About 1,1-difluoro-4-methoxy-4-propan-2-ylcyclohexane;1,1-difluoro-4-propan-2-ylcyclohexane;3,3-difluoro-1-propan-2-ylpiperidine;4,4-difluoro-1-propan-2-ylpiperidine;3,3-difluoro-1-propan-2-ylpyrrolidine;1-ethoxy-4,4-difluoro-1-propan-2-ylcyclohexane

1,1-difluoro-4-methoxy-4-propan-2-ylcyclohexane;1,1-difluoro-4-propan-2-ylcyclohexane;3,3-difluoro-1-propan-2-ylpiperidine;4,4-difluoro-1-propan-2-ylpiperidine;3,3-difluoro-1-propan-2-ylpyrrolidine;1-ethoxy-4,4-difluoro-1-propan-2-ylcyclohexane (PubChem CID 162026245) has the molecular formula C53H97F12N3O2 and a molecular weight of 1036.35 g/mol. Its IUPAC name is 1,1-difluoro-4-methoxy-4-propan-2-ylcyclohexane;1,1-difluoro-4-propan-2-ylcyclohexane;3,3-difluoro-1-propan-2-ylpiperidine;4,4-difluoro-1-propan-2-ylpiperidine;3,3-difluoro-1-propan-2-ylpyrrolidine;1-ethoxy-4,4-difluoro-1-propan-2-ylcyclohexane.

Molecular Properties

Compound Name1,1-difluoro-4-methoxy-4-propan-2-ylcyclohexane;1,1-difluoro-4-propan-2-ylcyclohexane;3,3-difluoro-1-propan-2-ylpiperidine;4,4-difluoro-1-propan-2-ylpiperidine;3,3-difluoro-1-propan-2-ylpyrrolidine;1-ethoxy-4,4-difluoro-1-propan-2-ylcyclohexane
PubChem CID162026245
Molecular FormulaC53H97F12N3O2
Molecular Weight1036.35 g/mol
Exact Mass1035.74
IUPAC Name1,1-difluoro-4-methoxy-4-propan-2-ylcyclohexane;1,1-difluoro-4-propan-2-ylcyclohexane;3,3-difluoro-1-propan-2-ylpiperidine;4,4-difluoro-1-propan-2-ylpiperidine;3,3-difluoro-1-propan-2-ylpyrrolidine;1-ethoxy-4,4-difluoro-1-propan-2-ylcyclohexane
SMILESCC(C)C1CCC(F)(F)CC1.CC(C)N1CCC(F)(F)C1.CC(C)N1CCC(F)(F)CC1.CC(C)N1CCCC(F)(F)C1.CCOC1(C(C)C)CCC(F)(F)CC1.COC1(C(C)C)CCC(F)(F)CC1
InChIInChI=1S/C11H20F2O.C10H18F2O.C9H16F2.2C8H15F2N.C7H13F2N/c1-4-14-10(9(2)3)5-7-11(12,13)8-6-10;1-8(2)9(13-3)4-6-10(11,12)7-5-9;1-7(2)8-3-5-9(10,11)6-4-8;1-7(2)11-5-3-8(9,10)4-6-11;1-7(2)11-5-3-4-8(9,10)6-11;1-6(2)10-4-3-7(8,9)5-10/h9H,4-8H2,1-3H3;8H,4-7H2,1-3H3;7-8H,3-6H2,1-2H3;2*7H,3-6H2,1-2H3;6H,3-5H2,1-2H3
InChIKeyYVKGXHGBXGMJBW-UHFFFAOYSA-N
XLogP16.32
TPSA28.18 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms70
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001036.35
LogP ≤ 516.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1,1-difluoro-4-methoxy-4-propan-2-ylcyclohexane;1,1-difluoro-4-propan-2-ylcyclohexane;3,3-difluoro-1-propan-2-ylpiperidine;4,4-difluoro-1-propan-2-ylpiperidine;3,3-difluoro-1-propan-2-ylpyrrolidine;1-ethoxy-4,4-difluoro-1-propan-2-ylcyclohexane with MolForge

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Related Compounds

3,9-di(propan-2-yl)-3-azaspiro[5.5]undecane;ethane
CID 154680928
1,4-di(propan-2-yl)piperidine
CID 21303253
2,9-di(propan-2-yl)-2,9-diazaspiro[5.5]undecane;ethane
CID 172605205
2,8-di(propan-2-yl)-8-azaspiro[3.6]decane
CID 170522762
ethane;propan-2-ylcyclohexane;1-propan-2-ylpiperidine
CID 159094239
butane;1,4-di(propan-2-yl)piperazine;1,4-di(propan-2-yl)piperidine;ethane
CID 168928365
2-(3-ethoxy-1-propan-2-ylpiperidin-3-yl)acetaldehyde
CID 105467045
3,3-difluoro-1-propan-2-ylpyrrolidine;ethane;1-propan-2-yl-2-(trifluoromethyl)pyrrolidine
CID 166471018
3,3-dimethyl-1-propan-2-ylpiperidine;4,4-dimethyl-1-propan-2-ylpiperidine
CID 165121785
3,3-difluoro-N-(1-methyl-4-propan-2-ylcyclohexyl)-1-propan-2-ylpiperidin-4-amine
CID 171598858
3-butan-2-yl-3-methoxy-1-propan-2-ylpyrrolidine;3-methyl-1,3-di(propan-2-yl)pyrrolidine
CID 163258165
(4S)-4-ethyl-3,3-difluoro-1-propan-2-ylpiperidine
CID 157352955

Frequently Asked Questions

What is the IUPAC name of 1,1-difluoro-4-methoxy-4-propan-2-ylcyclohexane;1,1-difluoro-4-propan-2-ylcyclohexane;3,3-difluoro-1-propan-2-ylpiperidine;4,4-difluoro-1-propan-2-ylpiperidine;3,3-difluoro-1-propan-2-ylpyrrolidine;1-ethoxy-4,4-difluoro-1-propan-2-ylcyclohexane?
The IUPAC name of 1,1-difluoro-4-methoxy-4-propan-2-ylcyclohexane;1,1-difluoro-4-propan-2-ylcyclohexane;3,3-difluoro-1-propan-2-ylpiperidine;4,4-difluoro-1-propan-2-ylpiperidine;3,3-difluoro-1-propan-2-ylpyrrolidine;1-ethoxy-4,4-difluoro-1-propan-2-ylcyclohexane (CID 162026245) is 1,1-difluoro-4-methoxy-4-propan-2-ylcyclohexane;1,1-difluoro-4-propan-2-ylcyclohexane;3,3-difluoro-1-propan-2-ylpiperidine;4,4-difluoro-1-propan-2-ylpiperidine;3,3-difluoro-1-propan-2-ylpyrrolidine;1-ethoxy-4,4-difluoro-1-propan-2-ylcyclohexane.
What is the SMILES notation for 1,1-difluoro-4-methoxy-4-propan-2-ylcyclohexane;1,1-difluoro-4-propan-2-ylcyclohexane;3,3-difluoro-1-propan-2-ylpiperidine;4,4-difluoro-1-propan-2-ylpiperidine;3,3-difluoro-1-propan-2-ylpyrrolidine;1-ethoxy-4,4-difluoro-1-propan-2-ylcyclohexane?
The canonical SMILES for 1,1-difluoro-4-methoxy-4-propan-2-ylcyclohexane;1,1-difluoro-4-propan-2-ylcyclohexane;3,3-difluoro-1-propan-2-ylpiperidine;4,4-difluoro-1-propan-2-ylpiperidine;3,3-difluoro-1-propan-2-ylpyrrolidine;1-ethoxy-4,4-difluoro-1-propan-2-ylcyclohexane is CC(C)C1CCC(F)(F)CC1.CC(C)N1CCC(F)(F)C1.CC(C)N1CCC(F)(F)CC1.CC(C)N1CCCC(F)(F)C1.CCOC1(C(C)C)CCC(F)(F)CC1.COC1(C(C)C)CCC(F)(F)CC1.
What is the InChIKey of 1,1-difluoro-4-methoxy-4-propan-2-ylcyclohexane;1,1-difluoro-4-propan-2-ylcyclohexane;3,3-difluoro-1-propan-2-ylpiperidine;4,4-difluoro-1-propan-2-ylpiperidine;3,3-difluoro-1-propan-2-ylpyrrolidine;1-ethoxy-4,4-difluoro-1-propan-2-ylcyclohexane?
The InChIKey is YVKGXHGBXGMJBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20F2O.C10H18F2O.C9H16F2.2C8H15F2N.C7H13F2N/c1-4-14-10(9(2)3)5-7-11(12,13)8-6-10;1-8(2)9(13-3)4-6-10(11,12)7-5-9;1-7(2)8-3-5-9(10,11)6-4-8;1-7(2)11-5-3-8(9,10)4-6-11;1-7(2)11-5-3-4-8(9,10)6-11;1-6(2)10-4-3-7(8,9)5-10/h9H,4-8H2,1-3H3;8H,4-7H2,1-3H3;7-8H,3-6H2,1-2H3;2*7H,3-6H2,1-2H3;6H,3-5H2,1-2H3.
What are the key properties of 1,1-difluoro-4-methoxy-4-propan-2-ylcyclohexane;1,1-difluoro-4-propan-2-ylcyclohexane;3,3-difluoro-1-propan-2-ylpiperidine;4,4-difluoro-1-propan-2-ylpiperidine;3,3-difluoro-1-propan-2-ylpyrrolidine;1-ethoxy-4,4-difluoro-1-propan-2-ylcyclohexane?
1,1-difluoro-4-methoxy-4-propan-2-ylcyclohexane;1,1-difluoro-4-propan-2-ylcyclohexane;3,3-difluoro-1-propan-2-ylpiperidine;4,4-difluoro-1-propan-2-ylpiperidine;3,3-difluoro-1-propan-2-ylpyrrolidine;1-ethoxy-4,4-difluoro-1-propan-2-ylcyclohexane has a molecular weight of 1036.35 g/mol, XLogP of 16.32, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-difluoro-4-methoxy-4-propan-2-ylcyclohexane;1,1-difluoro-4-propan-2-ylcyclohexane;3,3-difluoro-1-propan-2-ylpiperidine;4,4-difluoro-1-propan-2-ylpiperidine;3,3-difluoro-1-propan-2-ylpyrrolidine;1-ethoxy-4,4-difluoro-1-propan-2-ylcyclohexane is sourced from PubChem (CID 162026245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).