6,6-difluoro-5-methyl-2-[4-[2-(4-methylcyclohex-3-en-1-yl)ethyl]cyclohexyl]-2,3-dihydropyran

C21H32F2O — CID 54471779

IUPAC6,6-difluoro-5-methyl-2-[4-[2-(4-methylcyclohex-3-en-1-yl)ethyl]cyclohexyl]-2,3-dihydropyran
SMILESCC1=CCC(CCC2CCC(C3CC=C(C)C(F)(F)O3)CC2)CC1
InChIInChI=1S/C21H32F2O/c1-15-3-6-17(7-4-15)8-9-18-10-12-19(13-11-18)20-14-5-16(2)21(22,23)24-20/h3,5,17-20H,4,6-14H2,1-2H3
InChIKeyXIVVKLZNAVMHBY-UHFFFAOYSA-N
MW338.48 g/mol
LogP6.65
Rot. Bonds4

About 6,6-difluoro-5-methyl-2-[4-[2-(4-methylcyclohex-3-en-1-yl)ethyl]cyclohexyl]-2,3-dihydropyran

6,6-difluoro-5-methyl-2-[4-[2-(4-methylcyclohex-3-en-1-yl)ethyl]cyclohexyl]-2,3-dihydropyran (PubChem CID 54471779) has the molecular formula C21H32F2O and a molecular weight of 338.48 g/mol. Its IUPAC name is 6,6-difluoro-5-methyl-2-[4-[2-(4-methylcyclohex-3-en-1-yl)ethyl]cyclohexyl]-2,3-dihydropyran.

Molecular Properties

Compound Name6,6-difluoro-5-methyl-2-[4-[2-(4-methylcyclohex-3-en-1-yl)ethyl]cyclohexyl]-2,3-dihydropyran
PubChem CID54471779
Molecular FormulaC21H32F2O
Molecular Weight338.48 g/mol
Exact Mass338.24
IUPAC Name6,6-difluoro-5-methyl-2-[4-[2-(4-methylcyclohex-3-en-1-yl)ethyl]cyclohexyl]-2,3-dihydropyran
SMILESCC1=CCC(CCC2CCC(C3CC=C(C)C(F)(F)O3)CC2)CC1
InChIInChI=1S/C21H32F2O/c1-15-3-6-17(7-4-15)8-9-18-10-12-19(13-11-18)20-14-5-16(2)21(22,23)24-20/h3,5,17-20H,4,6-14H2,1-2H3
InChIKeyXIVVKLZNAVMHBY-UHFFFAOYSA-N
XLogP6.65
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500338.48
LogP ≤ 56.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

5-fluoro-2-(4-propylcyclohexyl)-5-(1,1,2-trifluoroethoxy)-1H-naphthalene
CID 18411070
2-(2,2-Difluoroethenyl)-5-[2-(4-pentylcyclohexyl)ethyl]oxane
CID 20599454
2-(2,2-difluoroethenyl)-5-[4-[4-[2-[4-[(E)-prop-1-enyl]cyclohexyl]ethyl]cyclohexyl]cyclohexyl]oxane
CID 20599464
2-(2,2-difluoroethenyl)-5-[4-[4-[(E)-prop-1-enyl]cyclohexyl]cyclohexyl]oxane
CID 20599472
2-[(E)-2-[4-(3,3-difluoroprop-2-enyl)cyclohexyl]ethenyl]-5-pentyloxane
CID 20599491
2-[(E)-2-[4-(5,5-difluoropent-4-enyl)cyclohexyl]ethenyl]-5-[4-[(E)-prop-1-enyl]cyclohexyl]oxane
CID 20599526
2-[4-(2,2-difluoroethenyl)cyclohexyl]-5-[(E)-prop-1-enyl]oxane
CID 20599556
2-[4-[4-(2,2-difluoroethenyl)cyclohexyl]cyclohexyl]-5-[(1E)-hexa-1,5-dienyl]oxane
CID 20599589
2-[4-[4-(2,2-difluoroethenyl)cyclohexyl]cyclohexyl]-5-[(E)-pent-1-enyl]oxane
CID 20599591
2-[4-[4-[4-(5,5-difluoropent-4-enyl)cyclohexyl]butyl]cyclohexyl]-5-[(E)-pent-1-enyl]oxane
CID 20599667
2-[4-[4-[4-(5,5-difluoropent-4-enyl)cyclohexyl]cyclohexyl]butyl]-5-[(E)-prop-1-enyl]oxane
CID 20599668
2-[4-(4,4-difluorobut-3-enyl)cyclohexyl]-5-[(E)-prop-1-enyl]oxane
CID 20599686

Frequently Asked Questions

What is the IUPAC name of 6,6-difluoro-5-methyl-2-[4-[2-(4-methylcyclohex-3-en-1-yl)ethyl]cyclohexyl]-2,3-dihydropyran?
The IUPAC name of 6,6-difluoro-5-methyl-2-[4-[2-(4-methylcyclohex-3-en-1-yl)ethyl]cyclohexyl]-2,3-dihydropyran (CID 54471779) is 6,6-difluoro-5-methyl-2-[4-[2-(4-methylcyclohex-3-en-1-yl)ethyl]cyclohexyl]-2,3-dihydropyran.
What is the SMILES notation for 6,6-difluoro-5-methyl-2-[4-[2-(4-methylcyclohex-3-en-1-yl)ethyl]cyclohexyl]-2,3-dihydropyran?
The canonical SMILES for 6,6-difluoro-5-methyl-2-[4-[2-(4-methylcyclohex-3-en-1-yl)ethyl]cyclohexyl]-2,3-dihydropyran is CC1=CCC(CCC2CCC(C3CC=C(C)C(F)(F)O3)CC2)CC1.
What is the InChIKey of 6,6-difluoro-5-methyl-2-[4-[2-(4-methylcyclohex-3-en-1-yl)ethyl]cyclohexyl]-2,3-dihydropyran?
The InChIKey is XIVVKLZNAVMHBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32F2O/c1-15-3-6-17(7-4-15)8-9-18-10-12-19(13-11-18)20-14-5-16(2)21(22,23)24-20/h3,5,17-20H,4,6-14H2,1-2H3.
What are the key properties of 6,6-difluoro-5-methyl-2-[4-[2-(4-methylcyclohex-3-en-1-yl)ethyl]cyclohexyl]-2,3-dihydropyran?
6,6-difluoro-5-methyl-2-[4-[2-(4-methylcyclohex-3-en-1-yl)ethyl]cyclohexyl]-2,3-dihydropyran has a molecular weight of 338.48 g/mol, XLogP of 6.65, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6,6-difluoro-5-methyl-2-[4-[2-(4-methylcyclohex-3-en-1-yl)ethyl]cyclohexyl]-2,3-dihydropyran is sourced from PubChem (CID 54471779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).