1-[[(3E)-4,5-difluorohexa-1,3,5-trien-2-yl]oxy-difluoromethyl]-4-(5-methylhexan-2-yl)cyclohexane

C20H30F4O — CID 89228841

IUPAC1-[[(3E)-4,5-difluorohexa-1,3,5-trien-2-yl]oxy-difluoromethyl]-4-(5-methylhexan-2-yl)cyclohexane
SMILESC=C(/C=C(/F)C(=C)F)OC(F)(F)C1CCC(C(C)CCC(C)C)CC1
InChIInChI=1S/C20H30F4O/c1-13(2)6-7-14(3)17-8-10-18(11-9-17)20(23,24)25-15(4)12-19(22)16(5)21/h12-14,17-18H,4-11H2,1-3H3/b19-12+
InChIKeyJGEHQRZIGMLSRA-XDHOZWIPSA-N
MW362.45 g/mol
LogP7.32
Rot. Bonds9

About 1-[[(3E)-4,5-difluorohexa-1,3,5-trien-2-yl]oxy-difluoromethyl]-4-(5-methylhexan-2-yl)cyclohexane

1-[[(3E)-4,5-difluorohexa-1,3,5-trien-2-yl]oxy-difluoromethyl]-4-(5-methylhexan-2-yl)cyclohexane (PubChem CID 89228841) has the molecular formula C20H30F4O and a molecular weight of 362.45 g/mol. Its IUPAC name is 1-[[(3E)-4,5-difluorohexa-1,3,5-trien-2-yl]oxy-difluoromethyl]-4-(5-methylhexan-2-yl)cyclohexane.

Molecular Properties

Compound Name1-[[(3E)-4,5-difluorohexa-1,3,5-trien-2-yl]oxy-difluoromethyl]-4-(5-methylhexan-2-yl)cyclohexane
PubChem CID89228841
Molecular FormulaC20H30F4O
Molecular Weight362.45 g/mol
Exact Mass362.22
IUPAC Name1-[[(3E)-4,5-difluorohexa-1,3,5-trien-2-yl]oxy-difluoromethyl]-4-(5-methylhexan-2-yl)cyclohexane
SMILESC=C(/C=C(/F)C(=C)F)OC(F)(F)C1CCC(C(C)CCC(C)C)CC1
InChIInChI=1S/C20H30F4O/c1-13(2)6-7-14(3)17-8-10-18(11-9-17)20(23,24)25-15(4)12-19(22)16(5)21/h12-14,17-18H,4-11H2,1-3H3/b19-12+
InChIKeyJGEHQRZIGMLSRA-XDHOZWIPSA-N
XLogP7.32
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500362.45
LogP ≤ 57.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[[(3E)-4,5-difluorohexa-1,3,5-trien-2-yl]oxy-difluoromethyl]-4-(5-methylhexan-2-yl)cyclohexane?
The IUPAC name of 1-[[(3E)-4,5-difluorohexa-1,3,5-trien-2-yl]oxy-difluoromethyl]-4-(5-methylhexan-2-yl)cyclohexane (CID 89228841) is 1-[[(3E)-4,5-difluorohexa-1,3,5-trien-2-yl]oxy-difluoromethyl]-4-(5-methylhexan-2-yl)cyclohexane.
What is the SMILES notation for 1-[[(3E)-4,5-difluorohexa-1,3,5-trien-2-yl]oxy-difluoromethyl]-4-(5-methylhexan-2-yl)cyclohexane?
The canonical SMILES for 1-[[(3E)-4,5-difluorohexa-1,3,5-trien-2-yl]oxy-difluoromethyl]-4-(5-methylhexan-2-yl)cyclohexane is C=C(/C=C(/F)C(=C)F)OC(F)(F)C1CCC(C(C)CCC(C)C)CC1.
What is the InChIKey of 1-[[(3E)-4,5-difluorohexa-1,3,5-trien-2-yl]oxy-difluoromethyl]-4-(5-methylhexan-2-yl)cyclohexane?
The InChIKey is JGEHQRZIGMLSRA-XDHOZWIPSA-N. The full InChI is InChI=1S/C20H30F4O/c1-13(2)6-7-14(3)17-8-10-18(11-9-17)20(23,24)25-15(4)12-19(22)16(5)21/h12-14,17-18H,4-11H2,1-3H3/b19-12+.
What are the key properties of 1-[[(3E)-4,5-difluorohexa-1,3,5-trien-2-yl]oxy-difluoromethyl]-4-(5-methylhexan-2-yl)cyclohexane?
1-[[(3E)-4,5-difluorohexa-1,3,5-trien-2-yl]oxy-difluoromethyl]-4-(5-methylhexan-2-yl)cyclohexane has a molecular weight of 362.45 g/mol, XLogP of 7.32, 9 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(3E)-4,5-difluorohexa-1,3,5-trien-2-yl]oxy-difluoromethyl]-4-(5-methylhexan-2-yl)cyclohexane is sourced from PubChem (CID 89228841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).