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

C19H30F2O — CID 54280744

IUPAC2,2-difluoro-3-methyl-6-[4-(4-methylcyclohex-3-en-1-yl)cyclohexyl]oxane
SMILESCC1=CCC(C2CCC(C3CCC(C)C(F)(F)O3)CC2)CC1
InChIInChI=1S/C19H30F2O/c1-13-3-6-15(7-4-13)16-8-10-17(11-9-16)18-12-5-14(2)19(20,21)22-18/h3,14-18H,4-12H2,1-2H3
InChIKeyRQPPMEZFUCUMTH-UHFFFAOYSA-N
MW312.44 g/mol
LogP5.95
Rot. Bonds2

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

2,2-difluoro-3-methyl-6-[4-(4-methylcyclohex-3-en-1-yl)cyclohexyl]oxane (PubChem CID 54280744) has the molecular formula C19H30F2O and a molecular weight of 312.44 g/mol. Its IUPAC name is 2,2-difluoro-3-methyl-6-[4-(4-methylcyclohex-3-en-1-yl)cyclohexyl]oxane.

Molecular Properties

Compound Name2,2-difluoro-3-methyl-6-[4-(4-methylcyclohex-3-en-1-yl)cyclohexyl]oxane
PubChem CID54280744
Molecular FormulaC19H30F2O
Molecular Weight312.44 g/mol
Exact Mass312.23
IUPAC Name2,2-difluoro-3-methyl-6-[4-(4-methylcyclohex-3-en-1-yl)cyclohexyl]oxane
SMILESCC1=CCC(C2CCC(C3CCC(C)C(F)(F)O3)CC2)CC1
InChIInChI=1S/C19H30F2O/c1-13-3-6-15(7-4-13)16-8-10-17(11-9-16)18-12-5-14(2)19(20,21)22-18/h3,14-18H,4-12H2,1-2H3
InChIKeyRQPPMEZFUCUMTH-UHFFFAOYSA-N
XLogP5.95
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500312.44
LogP ≤ 55.95
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

1-butoxy-4-[4-[4-[(E)-4-fluorobut-1-enyl]cyclohexyl]cyclohexyl]cyclohexane
CID 19695245
1-[(E)-6-fluorohex-2-enyl]-4-[4-[4-(1-methoxyethyl)cyclohexyl]cyclohexyl]cyclohexane
CID 19695252
1-(1-ethoxyethyl)-4-[4-[(E)-5-fluoropent-3-enyl]cyclohexyl]cyclohexane
CID 19695327
1-[(E)-4-fluorobut-1-enyl]-4-(4-propoxycyclohexyl)cyclohexane
CID 19695441
1-[(E)-5-fluorohept-3-enyl]-4-[4-(4-propoxycyclohexyl)cyclohexyl]cyclohexane
CID 19695469
1-ethoxy-4-[4-[(E)-7-fluorohept-4-enyl]cyclohexyl]cyclohexane
CID 19695478
1-(2,2-Difluoroethenyl)-4-(4-ethoxycyclohexyl)cyclohexane
CID 19842730
1-Butoxy-4-[4-(2,2-difluoroethenyl)cyclohexyl]cyclohexane
CID 19842747
1-(2,2-Difluoroethenyl)-4-(4-propoxycyclohexyl)cyclohexane
CID 19842752
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-[2-[4-(2,2-Difluoroethenyl)cyclohexyl]ethyl]-5-(4-octylcyclohexyl)oxane
CID 20599484

Frequently Asked Questions

What is the IUPAC name of 2,2-difluoro-3-methyl-6-[4-(4-methylcyclohex-3-en-1-yl)cyclohexyl]oxane?
The IUPAC name of 2,2-difluoro-3-methyl-6-[4-(4-methylcyclohex-3-en-1-yl)cyclohexyl]oxane (CID 54280744) is 2,2-difluoro-3-methyl-6-[4-(4-methylcyclohex-3-en-1-yl)cyclohexyl]oxane.
What is the SMILES notation for 2,2-difluoro-3-methyl-6-[4-(4-methylcyclohex-3-en-1-yl)cyclohexyl]oxane?
The canonical SMILES for 2,2-difluoro-3-methyl-6-[4-(4-methylcyclohex-3-en-1-yl)cyclohexyl]oxane is CC1=CCC(C2CCC(C3CCC(C)C(F)(F)O3)CC2)CC1.
What is the InChIKey of 2,2-difluoro-3-methyl-6-[4-(4-methylcyclohex-3-en-1-yl)cyclohexyl]oxane?
The InChIKey is RQPPMEZFUCUMTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30F2O/c1-13-3-6-15(7-4-13)16-8-10-17(11-9-16)18-12-5-14(2)19(20,21)22-18/h3,14-18H,4-12H2,1-2H3.
What are the key properties of 2,2-difluoro-3-methyl-6-[4-(4-methylcyclohex-3-en-1-yl)cyclohexyl]oxane?
2,2-difluoro-3-methyl-6-[4-(4-methylcyclohex-3-en-1-yl)cyclohexyl]oxane has a molecular weight of 312.44 g/mol, XLogP of 5.95, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-difluoro-3-methyl-6-[4-(4-methylcyclohex-3-en-1-yl)cyclohexyl]oxane is sourced from PubChem (CID 54280744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).