1-butan-2-ylidene-4-[4-(2,2-difluoroethoxy)cyclohexyl]cyclohexane

C18H30F2O — CID 163752079

IUPAC1-butan-2-ylidene-4-[4-(2,2-difluoroethoxy)cyclohexyl]cyclohexane
SMILESCCC(C)=C1CCC(C2CCC(OCC(F)F)CC2)CC1
InChIInChI=1S/C18H30F2O/c1-3-13(2)14-4-6-15(7-5-14)16-8-10-17(11-9-16)21-12-18(19)20/h15-18H,3-12H2,1-2H3/b14-13-
InChIKeyLQVPKMKRSWFUSE-YPKPFQOOSA-N
MW300.43 g/mol
LogP5.74
Rot. Bonds5

About 1-butan-2-ylidene-4-[4-(2,2-difluoroethoxy)cyclohexyl]cyclohexane

1-butan-2-ylidene-4-[4-(2,2-difluoroethoxy)cyclohexyl]cyclohexane (PubChem CID 163752079) has the molecular formula C18H30F2O and a molecular weight of 300.43 g/mol. Its IUPAC name is 1-butan-2-ylidene-4-[4-(2,2-difluoroethoxy)cyclohexyl]cyclohexane.

Molecular Properties

Compound Name1-butan-2-ylidene-4-[4-(2,2-difluoroethoxy)cyclohexyl]cyclohexane
PubChem CID163752079
Molecular FormulaC18H30F2O
Molecular Weight300.43 g/mol
Exact Mass300.23
IUPAC Name1-butan-2-ylidene-4-[4-(2,2-difluoroethoxy)cyclohexyl]cyclohexane
SMILESCCC(C)=C1CCC(C2CCC(OCC(F)F)CC2)CC1
InChIInChI=1S/C18H30F2O/c1-3-13(2)14-4-6-15(7-5-14)16-8-10-17(11-9-16)21-12-18(19)20/h15-18H,3-12H2,1-2H3/b14-13-
InChIKeyLQVPKMKRSWFUSE-YPKPFQOOSA-N
XLogP5.74
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500300.43
LogP ≤ 55.74
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-[(E)-4-fluorobut-1-enyl]-4-(4-propoxycyclohexyl)cyclohexane
CID 19695441
1-ethoxy-4-[4-[(E)-7-fluorohept-4-enyl]cyclohexyl]cyclohexane
CID 19695478
1-(2,2-Difluoroethenyl)-4-(4-dodecoxycyclohexyl)cyclohexane
CID 19842702
1-(2,2-Difluoroethenyl)-4-(4-ethoxycyclohexyl)cyclohexane
CID 19842730
1-Decoxy-4-[4-(2,2-difluoroethenyl)cyclohexyl]cyclohexane
CID 19842733
1-Butoxy-4-[4-(2,2-difluoroethenyl)cyclohexyl]cyclohexane
CID 19842747
1-(2,2-Difluoroethenyl)-4-(4-propoxycyclohexyl)cyclohexane
CID 19842752
1-(2,2-Difluoroethenyl)-4-(4-pentoxycyclohexyl)cyclohexane
CID 19842753
1-(2,2-Difluoroethenyl)-4-(4-hexoxycyclohexyl)cyclohexane
CID 19842772
1-(2,2-Difluoroethenyl)-4-(4-octoxycyclohexyl)cyclohexane
CID 19842845
1-(2,2-Difluoroethenyl)-4-(4-heptoxycyclohexyl)cyclohexane
CID 19842878
1-(2,2-Difluoroethenyl)-4-(4-undecoxycyclohexyl)cyclohexane
CID 19842897

Frequently Asked Questions

What is the IUPAC name of 1-butan-2-ylidene-4-[4-(2,2-difluoroethoxy)cyclohexyl]cyclohexane?
The IUPAC name of 1-butan-2-ylidene-4-[4-(2,2-difluoroethoxy)cyclohexyl]cyclohexane (CID 163752079) is 1-butan-2-ylidene-4-[4-(2,2-difluoroethoxy)cyclohexyl]cyclohexane.
What is the SMILES notation for 1-butan-2-ylidene-4-[4-(2,2-difluoroethoxy)cyclohexyl]cyclohexane?
The canonical SMILES for 1-butan-2-ylidene-4-[4-(2,2-difluoroethoxy)cyclohexyl]cyclohexane is CCC(C)=C1CCC(C2CCC(OCC(F)F)CC2)CC1.
What is the InChIKey of 1-butan-2-ylidene-4-[4-(2,2-difluoroethoxy)cyclohexyl]cyclohexane?
The InChIKey is LQVPKMKRSWFUSE-YPKPFQOOSA-N. The full InChI is InChI=1S/C18H30F2O/c1-3-13(2)14-4-6-15(7-5-14)16-8-10-17(11-9-16)21-12-18(19)20/h15-18H,3-12H2,1-2H3/b14-13-.
What are the key properties of 1-butan-2-ylidene-4-[4-(2,2-difluoroethoxy)cyclohexyl]cyclohexane?
1-butan-2-ylidene-4-[4-(2,2-difluoroethoxy)cyclohexyl]cyclohexane has a molecular weight of 300.43 g/mol, XLogP of 5.74, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butan-2-ylidene-4-[4-(2,2-difluoroethoxy)cyclohexyl]cyclohexane is sourced from PubChem (CID 163752079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).