2-[4-(3,3-difluoro-4-methylcyclohexyl)cyclohexyl]-6,6-difluoro-5-methyl-2,3-dihydropyran

C19H28F4O — CID 54424465

IUPAC2-[4-(3,3-difluoro-4-methylcyclohexyl)cyclohexyl]-6,6-difluoro-5-methyl-2,3-dihydropyran
SMILESCC1=CCC(C2CCC(C3CCC(C)C(F)(F)C3)CC2)OC1(F)F
InChIInChI=1S/C19H28F4O/c1-12-3-5-16(11-18(12,20)21)14-6-8-15(9-7-14)17-10-4-13(2)19(22,23)24-17/h4,12,14-17H,3,5-11H2,1-2H3
InChIKeyWDCABFWWPKPBOB-UHFFFAOYSA-N
MW348.42 g/mol
LogP6.19
Rot. Bonds2

About 2-[4-(3,3-difluoro-4-methylcyclohexyl)cyclohexyl]-6,6-difluoro-5-methyl-2,3-dihydropyran

2-[4-(3,3-difluoro-4-methylcyclohexyl)cyclohexyl]-6,6-difluoro-5-methyl-2,3-dihydropyran (PubChem CID 54424465) has the molecular formula C19H28F4O and a molecular weight of 348.42 g/mol. Its IUPAC name is 2-[4-(3,3-difluoro-4-methylcyclohexyl)cyclohexyl]-6,6-difluoro-5-methyl-2,3-dihydropyran.

Molecular Properties

Compound Name2-[4-(3,3-difluoro-4-methylcyclohexyl)cyclohexyl]-6,6-difluoro-5-methyl-2,3-dihydropyran
PubChem CID54424465
Molecular FormulaC19H28F4O
Molecular Weight348.42 g/mol
Exact Mass348.21
IUPAC Name2-[4-(3,3-difluoro-4-methylcyclohexyl)cyclohexyl]-6,6-difluoro-5-methyl-2,3-dihydropyran
SMILESCC1=CCC(C2CCC(C3CCC(C)C(F)(F)C3)CC2)OC1(F)F
InChIInChI=1S/C19H28F4O/c1-12-3-5-16(11-18(12,20)21)14-6-8-15(9-7-14)17-10-4-13(2)19(22,23)24-17/h4,12,14-17H,3,5-11H2,1-2H3
InChIKeyWDCABFWWPKPBOB-UHFFFAOYSA-N
XLogP6.19
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500348.42
LogP ≤ 56.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(3,3-difluoro-4-methylcyclohexyl)cyclohexyl]-6,6-difluoro-5-methyl-2,3-dihydropyran?
The IUPAC name of 2-[4-(3,3-difluoro-4-methylcyclohexyl)cyclohexyl]-6,6-difluoro-5-methyl-2,3-dihydropyran (CID 54424465) is 2-[4-(3,3-difluoro-4-methylcyclohexyl)cyclohexyl]-6,6-difluoro-5-methyl-2,3-dihydropyran.
What is the SMILES notation for 2-[4-(3,3-difluoro-4-methylcyclohexyl)cyclohexyl]-6,6-difluoro-5-methyl-2,3-dihydropyran?
The canonical SMILES for 2-[4-(3,3-difluoro-4-methylcyclohexyl)cyclohexyl]-6,6-difluoro-5-methyl-2,3-dihydropyran is CC1=CCC(C2CCC(C3CCC(C)C(F)(F)C3)CC2)OC1(F)F.
What is the InChIKey of 2-[4-(3,3-difluoro-4-methylcyclohexyl)cyclohexyl]-6,6-difluoro-5-methyl-2,3-dihydropyran?
The InChIKey is WDCABFWWPKPBOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28F4O/c1-12-3-5-16(11-18(12,20)21)14-6-8-15(9-7-14)17-10-4-13(2)19(22,23)24-17/h4,12,14-17H,3,5-11H2,1-2H3.
What are the key properties of 2-[4-(3,3-difluoro-4-methylcyclohexyl)cyclohexyl]-6,6-difluoro-5-methyl-2,3-dihydropyran?
2-[4-(3,3-difluoro-4-methylcyclohexyl)cyclohexyl]-6,6-difluoro-5-methyl-2,3-dihydropyran has a molecular weight of 348.42 g/mol, XLogP of 6.19, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3,3-difluoro-4-methylcyclohexyl)cyclohexyl]-6,6-difluoro-5-methyl-2,3-dihydropyran is sourced from PubChem (CID 54424465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).