6-[4-(1-tert-butyl-4,4-difluorocyclohexyl)butan-2-yl]-6-methylspiro[2.5]octane

C23H40F2 — CID 126486831

IUPAC6-[4-(1-tert-butyl-4,4-difluorocyclohexyl)butan-2-yl]-6-methylspiro[2.5]octane
SMILESCC(CCC1(C(C)(C)C)CCC(F)(F)CC1)C1(C)CCC2(CC2)CC1
InChIInChI=1S/C23H40F2/c1-18(20(5)8-10-21(11-9-20)12-13-21)6-7-22(19(2,3)4)14-16-23(24,25)17-15-22/h18H,6-17H2,1-5H3
InChIKeyAWGCTUBMWRVKOK-UHFFFAOYSA-N
MW354.57 g/mol
LogP8.01
Rot. Bonds4

About 6-[4-(1-tert-butyl-4,4-difluorocyclohexyl)butan-2-yl]-6-methylspiro[2.5]octane

6-[4-(1-tert-butyl-4,4-difluorocyclohexyl)butan-2-yl]-6-methylspiro[2.5]octane (PubChem CID 126486831) has the molecular formula C23H40F2 and a molecular weight of 354.57 g/mol. Its IUPAC name is 6-[4-(1-tert-butyl-4,4-difluorocyclohexyl)butan-2-yl]-6-methylspiro[2.5]octane.

Molecular Properties

Compound Name6-[4-(1-tert-butyl-4,4-difluorocyclohexyl)butan-2-yl]-6-methylspiro[2.5]octane
PubChem CID126486831
Molecular FormulaC23H40F2
Molecular Weight354.57 g/mol
Exact Mass354.31
IUPAC Name6-[4-(1-tert-butyl-4,4-difluorocyclohexyl)butan-2-yl]-6-methylspiro[2.5]octane
SMILESCC(CCC1(C(C)(C)C)CCC(F)(F)CC1)C1(C)CCC2(CC2)CC1
InChIInChI=1S/C23H40F2/c1-18(20(5)8-10-21(11-9-20)12-13-21)6-7-22(19(2,3)4)14-16-23(24,25)17-15-22/h18H,6-17H2,1-5H3
InChIKeyAWGCTUBMWRVKOK-UHFFFAOYSA-N
XLogP8.01
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500354.57
LogP ≤ 58.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Analyze 6-[4-(1-tert-butyl-4,4-difluorocyclohexyl)butan-2-yl]-6-methylspiro[2.5]octane with MolForge

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Related Compounds

1-(5,5-dimethylhexan-2-yl)-1-methylcyclopropane
CID 123583157
6,6-difluorospiro[2.5]octane
CID 58561650
1-methyl-1-pentan-2-ylcyclopropane
CID 57204658
1-tert-butyl-1-ethylcyclopropane
CID 58798513
bis(1-tert-butyl-1-(2,2-dimethylpropyl)cyclopropane);1-(2,2-dimethylpropyl)-1-methylcyclopropane
CID 162149662
7-methyl-7-propan-2-ylspiro[3.5]nonane
CID 142824876
1-methyl-1-(4-methylheptan-2-yl)cyclopropane
CID 123841891
1-butan-2-yl-1-methylcyclobutane;ethane
CID 167444741
1-tert-butyl-1-propylcyclohexane
CID 173344260
1,1-difluoro-4,4-dimethylcyclohexane;methane
CID 159801836
1-ethyl-2-methyl-1-[2-(1-methylcyclopropyl)propyl]cyclopropane
CID 123170471
8,8-difluoro-3-methyl-2-(2-methylpropyl)-2-azaspiro[4.5]decane
CID 170012501

Frequently Asked Questions

What is the IUPAC name of 6-[4-(1-tert-butyl-4,4-difluorocyclohexyl)butan-2-yl]-6-methylspiro[2.5]octane?
The IUPAC name of 6-[4-(1-tert-butyl-4,4-difluorocyclohexyl)butan-2-yl]-6-methylspiro[2.5]octane (CID 126486831) is 6-[4-(1-tert-butyl-4,4-difluorocyclohexyl)butan-2-yl]-6-methylspiro[2.5]octane.
What is the SMILES notation for 6-[4-(1-tert-butyl-4,4-difluorocyclohexyl)butan-2-yl]-6-methylspiro[2.5]octane?
The canonical SMILES for 6-[4-(1-tert-butyl-4,4-difluorocyclohexyl)butan-2-yl]-6-methylspiro[2.5]octane is CC(CCC1(C(C)(C)C)CCC(F)(F)CC1)C1(C)CCC2(CC2)CC1.
What is the InChIKey of 6-[4-(1-tert-butyl-4,4-difluorocyclohexyl)butan-2-yl]-6-methylspiro[2.5]octane?
The InChIKey is AWGCTUBMWRVKOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H40F2/c1-18(20(5)8-10-21(11-9-20)12-13-21)6-7-22(19(2,3)4)14-16-23(24,25)17-15-22/h18H,6-17H2,1-5H3.
What are the key properties of 6-[4-(1-tert-butyl-4,4-difluorocyclohexyl)butan-2-yl]-6-methylspiro[2.5]octane?
6-[4-(1-tert-butyl-4,4-difluorocyclohexyl)butan-2-yl]-6-methylspiro[2.5]octane has a molecular weight of 354.57 g/mol, XLogP of 8.01, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-(1-tert-butyl-4,4-difluorocyclohexyl)butan-2-yl]-6-methylspiro[2.5]octane is sourced from PubChem (CID 126486831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).