1-(5-methylhexan-2-yl)-4-(3,4,7,8-tetrafluoro-5,6,9-trimethyldecan-2-yl)cyclohexane

C26H48F4 — CID 145301551

IUPAC1-(5-methylhexan-2-yl)-4-(3,4,7,8-tetrafluoro-5,6,9-trimethyldecan-2-yl)cyclohexane
SMILESCC(C)CCC(C)C1CCC(C(C)C(F)C(F)C(C)C(C)C(F)C(F)C(C)C)CC1
InChIInChI=1S/C26H48F4/c1-15(2)9-10-17(5)21-11-13-22(14-12-21)20(8)26(30)25(29)19(7)18(6)24(28)23(27)16(3)4/h15-26H,9-14H2,1-8H3
InChIKeyDEERJNWDZQABTB-UHFFFAOYSA-N
MW436.66 g/mol
LogP8.78
Rot. Bonds12

About 1-(5-methylhexan-2-yl)-4-(3,4,7,8-tetrafluoro-5,6,9-trimethyldecan-2-yl)cyclohexane

1-(5-methylhexan-2-yl)-4-(3,4,7,8-tetrafluoro-5,6,9-trimethyldecan-2-yl)cyclohexane (PubChem CID 145301551) has the molecular formula C26H48F4 and a molecular weight of 436.66 g/mol. Its IUPAC name is 1-(5-methylhexan-2-yl)-4-(3,4,7,8-tetrafluoro-5,6,9-trimethyldecan-2-yl)cyclohexane.

Molecular Properties

Compound Name1-(5-methylhexan-2-yl)-4-(3,4,7,8-tetrafluoro-5,6,9-trimethyldecan-2-yl)cyclohexane
PubChem CID145301551
Molecular FormulaC26H48F4
Molecular Weight436.66 g/mol
Exact Mass436.37
IUPAC Name1-(5-methylhexan-2-yl)-4-(3,4,7,8-tetrafluoro-5,6,9-trimethyldecan-2-yl)cyclohexane
SMILESCC(C)CCC(C)C1CCC(C(C)C(F)C(F)C(C)C(C)C(F)C(F)C(C)C)CC1
InChIInChI=1S/C26H48F4/c1-15(2)9-10-17(5)21-11-13-22(14-12-21)20(8)26(30)25(29)19(7)18(6)24(28)23(27)16(3)4/h15-26H,9-14H2,1-8H3
InChIKeyDEERJNWDZQABTB-UHFFFAOYSA-N
XLogP8.78
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.66
LogP ≤ 58.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Frequently Asked Questions

What is the IUPAC name of 1-(5-methylhexan-2-yl)-4-(3,4,7,8-tetrafluoro-5,6,9-trimethyldecan-2-yl)cyclohexane?
The IUPAC name of 1-(5-methylhexan-2-yl)-4-(3,4,7,8-tetrafluoro-5,6,9-trimethyldecan-2-yl)cyclohexane (CID 145301551) is 1-(5-methylhexan-2-yl)-4-(3,4,7,8-tetrafluoro-5,6,9-trimethyldecan-2-yl)cyclohexane.
What is the SMILES notation for 1-(5-methylhexan-2-yl)-4-(3,4,7,8-tetrafluoro-5,6,9-trimethyldecan-2-yl)cyclohexane?
The canonical SMILES for 1-(5-methylhexan-2-yl)-4-(3,4,7,8-tetrafluoro-5,6,9-trimethyldecan-2-yl)cyclohexane is CC(C)CCC(C)C1CCC(C(C)C(F)C(F)C(C)C(C)C(F)C(F)C(C)C)CC1.
What is the InChIKey of 1-(5-methylhexan-2-yl)-4-(3,4,7,8-tetrafluoro-5,6,9-trimethyldecan-2-yl)cyclohexane?
The InChIKey is DEERJNWDZQABTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H48F4/c1-15(2)9-10-17(5)21-11-13-22(14-12-21)20(8)26(30)25(29)19(7)18(6)24(28)23(27)16(3)4/h15-26H,9-14H2,1-8H3.
What are the key properties of 1-(5-methylhexan-2-yl)-4-(3,4,7,8-tetrafluoro-5,6,9-trimethyldecan-2-yl)cyclohexane?
1-(5-methylhexan-2-yl)-4-(3,4,7,8-tetrafluoro-5,6,9-trimethyldecan-2-yl)cyclohexane has a molecular weight of 436.66 g/mol, XLogP of 8.78, 12 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-methylhexan-2-yl)-4-(3,4,7,8-tetrafluoro-5,6,9-trimethyldecan-2-yl)cyclohexane is sourced from PubChem (CID 145301551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).