1-[5-(1-ethoxyethoxy)-1,1,1,2,2,3,3,4,4,6,6,7,7,8,8,9,9,9-octadecafluorononan-5-yl]-2-[4-[2-(1-ethoxyethoxy)-2-(trifluoromethyl)cyclohexyl]-2,4-dimethylhexan-2-yl]bicyclo[2.2.1]heptane

C39H53F21O4 — CID 23405508

IUPAC1-[5-(1-ethoxyethoxy)-1,1,1,2,2,3,3,4,4,6,6,7,7,8,8,9,9,9-octadecafluorononan-5-yl]-2-[4-[2-(1-ethoxyethoxy)-2-(trifluoromethyl)cyclohexyl]-2,4-dimethylhexan-2-yl]bicyclo[2.2.1]heptane
SMILESCCOC(C)OC1(C(F)(F)F)CCCCC1C(C)(CC)CC(C)(C)C1CC2CCC1(C(OC(C)OCC)(C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C2
InChIInChI=1S/C39H53F21O4/c1-9-27(8,24-14-12-13-16-29(24,37(52,53)54)63-21(4)61-10-2)20-26(6,7)25-18-23-15-17-28(25,19-23)30(64-22(5)62-11-3,31(40,41)33(44,45)35(48,49)38(55,56)57)32(42,43)34(46,47)36(50,51)39(58,59)60/h21-25H,9-20H2,1-8H3
InChIKeyKFSQMLVHEWCZOV-UHFFFAOYSA-N
MW984.81 g/mol
LogP14.59
Rot. Bonds20

About 1-[5-(1-ethoxyethoxy)-1,1,1,2,2,3,3,4,4,6,6,7,7,8,8,9,9,9-octadecafluorononan-5-yl]-2-[4-[2-(1-ethoxyethoxy)-2-(trifluoromethyl)cyclohexyl]-2,4-dimethylhexan-2-yl]bicyclo[2.2.1]heptane

1-[5-(1-ethoxyethoxy)-1,1,1,2,2,3,3,4,4,6,6,7,7,8,8,9,9,9-octadecafluorononan-5-yl]-2-[4-[2-(1-ethoxyethoxy)-2-(trifluoromethyl)cyclohexyl]-2,4-dimethylhexan-2-yl]bicyclo[2.2.1]heptane (PubChem CID 23405508) has the molecular formula C39H53F21O4 and a molecular weight of 984.81 g/mol. Its IUPAC name is 1-[5-(1-ethoxyethoxy)-1,1,1,2,2,3,3,4,4,6,6,7,7,8,8,9,9,9-octadecafluorononan-5-yl]-2-[4-[2-(1-ethoxyethoxy)-2-(trifluoromethyl)cyclohexyl]-2,4-dimethylhexan-2-yl]bicyclo[2.2.1]heptane.

Molecular Properties

Compound Name1-[5-(1-ethoxyethoxy)-1,1,1,2,2,3,3,4,4,6,6,7,7,8,8,9,9,9-octadecafluorononan-5-yl]-2-[4-[2-(1-ethoxyethoxy)-2-(trifluoromethyl)cyclohexyl]-2,4-dimethylhexan-2-yl]bicyclo[2.2.1]heptane
PubChem CID23405508
Molecular FormulaC39H53F21O4
Molecular Weight984.81 g/mol
Exact Mass984.36
IUPAC Name1-[5-(1-ethoxyethoxy)-1,1,1,2,2,3,3,4,4,6,6,7,7,8,8,9,9,9-octadecafluorononan-5-yl]-2-[4-[2-(1-ethoxyethoxy)-2-(trifluoromethyl)cyclohexyl]-2,4-dimethylhexan-2-yl]bicyclo[2.2.1]heptane
SMILESCCOC(C)OC1(C(F)(F)F)CCCCC1C(C)(CC)CC(C)(C)C1CC2CCC1(C(OC(C)OCC)(C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C2
InChIInChI=1S/C39H53F21O4/c1-9-27(8,24-14-12-13-16-29(24,37(52,53)54)63-21(4)61-10-2)20-26(6,7)25-18-23-15-17-28(25,19-23)30(64-22(5)62-11-3,31(40,41)33(44,45)35(48,49)38(55,56)57)32(42,43)34(46,47)36(50,51)39(58,59)60/h21-25H,9-20H2,1-8H3
InChIKeyKFSQMLVHEWCZOV-UHFFFAOYSA-N
XLogP14.59
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds20
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500984.81
LogP ≤ 514.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

Analyze 1-[5-(1-ethoxyethoxy)-1,1,1,2,2,3,3,4,4,6,6,7,7,8,8,9,9,9-octadecafluorononan-5-yl]-2-[4-[2-(1-ethoxyethoxy)-2-(trifluoromethyl)cyclohexyl]-2,4-dimethylhexan-2-yl]bicyclo[2.2.1]heptane with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[5-(1-ethoxyethoxy)-1,1,1,2,2,3,3,4,4,6,6,7,7,8,8,9,9,9-octadecafluorononan-5-yl]-2-[4-[2-(1-ethoxyethoxy)-2-(trifluoromethyl)cyclohexyl]-2,4-dimethylhexan-2-yl]bicyclo[2.2.1]heptane?
The IUPAC name of 1-[5-(1-ethoxyethoxy)-1,1,1,2,2,3,3,4,4,6,6,7,7,8,8,9,9,9-octadecafluorononan-5-yl]-2-[4-[2-(1-ethoxyethoxy)-2-(trifluoromethyl)cyclohexyl]-2,4-dimethylhexan-2-yl]bicyclo[2.2.1]heptane (CID 23405508) is 1-[5-(1-ethoxyethoxy)-1,1,1,2,2,3,3,4,4,6,6,7,7,8,8,9,9,9-octadecafluorononan-5-yl]-2-[4-[2-(1-ethoxyethoxy)-2-(trifluoromethyl)cyclohexyl]-2,4-dimethylhexan-2-yl]bicyclo[2.2.1]heptane.
What is the SMILES notation for 1-[5-(1-ethoxyethoxy)-1,1,1,2,2,3,3,4,4,6,6,7,7,8,8,9,9,9-octadecafluorononan-5-yl]-2-[4-[2-(1-ethoxyethoxy)-2-(trifluoromethyl)cyclohexyl]-2,4-dimethylhexan-2-yl]bicyclo[2.2.1]heptane?
The canonical SMILES for 1-[5-(1-ethoxyethoxy)-1,1,1,2,2,3,3,4,4,6,6,7,7,8,8,9,9,9-octadecafluorononan-5-yl]-2-[4-[2-(1-ethoxyethoxy)-2-(trifluoromethyl)cyclohexyl]-2,4-dimethylhexan-2-yl]bicyclo[2.2.1]heptane is CCOC(C)OC1(C(F)(F)F)CCCCC1C(C)(CC)CC(C)(C)C1CC2CCC1(C(OC(C)OCC)(C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C2.
What is the InChIKey of 1-[5-(1-ethoxyethoxy)-1,1,1,2,2,3,3,4,4,6,6,7,7,8,8,9,9,9-octadecafluorononan-5-yl]-2-[4-[2-(1-ethoxyethoxy)-2-(trifluoromethyl)cyclohexyl]-2,4-dimethylhexan-2-yl]bicyclo[2.2.1]heptane?
The InChIKey is KFSQMLVHEWCZOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H53F21O4/c1-9-27(8,24-14-12-13-16-29(24,37(52,53)54)63-21(4)61-10-2)20-26(6,7)25-18-23-15-17-28(25,19-23)30(64-22(5)62-11-3,31(40,41)33(44,45)35(48,49)38(55,56)57)32(42,43)34(46,47)36(50,51)39(58,59)60/h21-25H,9-20H2,1-8H3.
What are the key properties of 1-[5-(1-ethoxyethoxy)-1,1,1,2,2,3,3,4,4,6,6,7,7,8,8,9,9,9-octadecafluorononan-5-yl]-2-[4-[2-(1-ethoxyethoxy)-2-(trifluoromethyl)cyclohexyl]-2,4-dimethylhexan-2-yl]bicyclo[2.2.1]heptane?
1-[5-(1-ethoxyethoxy)-1,1,1,2,2,3,3,4,4,6,6,7,7,8,8,9,9,9-octadecafluorononan-5-yl]-2-[4-[2-(1-ethoxyethoxy)-2-(trifluoromethyl)cyclohexyl]-2,4-dimethylhexan-2-yl]bicyclo[2.2.1]heptane has a molecular weight of 984.81 g/mol, XLogP of 14.59, 20 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(1-ethoxyethoxy)-1,1,1,2,2,3,3,4,4,6,6,7,7,8,8,9,9,9-octadecafluorononan-5-yl]-2-[4-[2-(1-ethoxyethoxy)-2-(trifluoromethyl)cyclohexyl]-2,4-dimethylhexan-2-yl]bicyclo[2.2.1]heptane is sourced from PubChem (CID 23405508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).