1,1,1,2,3,3,5,5,6,7,7,7-dodecafluoro-2,6-bis(trifluoromethyl)heptan-4-ol

C9H2F18O — CID 18769260

IUPAC1,1,1,2,3,3,5,5,6,7,7,7-dodecafluoro-2,6-bis(trifluoromethyl)heptan-4-ol
SMILESOC(C(F)(F)C(F)(C(F)(F)F)C(F)(F)F)C(F)(F)C(F)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C9H2F18O/c10-2(11,4(14,6(16,17)18)7(19,20)21)1(28)3(12,13)5(15,8(22,23)24)9(25,26)27/h1,28H
InChIKeyHYMNISOVPBOQOJ-UHFFFAOYSA-N
MW468.08 g/mol
LogP5.28
Rot. Bonds4

About 1,1,1,2,3,3,5,5,6,7,7,7-dodecafluoro-2,6-bis(trifluoromethyl)heptan-4-ol

1,1,1,2,3,3,5,5,6,7,7,7-dodecafluoro-2,6-bis(trifluoromethyl)heptan-4-ol (PubChem CID 18769260) has the molecular formula C9H2F18O and a molecular weight of 468.08 g/mol. Its IUPAC name is 1,1,1,2,3,3,5,5,6,7,7,7-dodecafluoro-2,6-bis(trifluoromethyl)heptan-4-ol.

Molecular Properties

Compound Name1,1,1,2,3,3,5,5,6,7,7,7-dodecafluoro-2,6-bis(trifluoromethyl)heptan-4-ol
PubChem CID18769260
Molecular FormulaC9H2F18O
Molecular Weight468.08 g/mol
Exact Mass467.98
IUPAC Name1,1,1,2,3,3,5,5,6,7,7,7-dodecafluoro-2,6-bis(trifluoromethyl)heptan-4-ol
SMILESOC(C(F)(F)C(F)(C(F)(F)F)C(F)(F)F)C(F)(F)C(F)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C9H2F18O/c10-2(11,4(14,6(16,17)18)7(19,20)21)1(28)3(12,13)5(15,8(22,23)24)9(25,26)27/h1,28H
InChIKeyHYMNISOVPBOQOJ-UHFFFAOYSA-N
XLogP5.28
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.08
LogP ≤ 55.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1,1,1,2,3,3,5,5,6,7,7,7-dodecafluoro-2,6-bis(trifluoromethyl)heptan-4-ol?
The IUPAC name of 1,1,1,2,3,3,5,5,6,7,7,7-dodecafluoro-2,6-bis(trifluoromethyl)heptan-4-ol (CID 18769260) is 1,1,1,2,3,3,5,5,6,7,7,7-dodecafluoro-2,6-bis(trifluoromethyl)heptan-4-ol.
What is the SMILES notation for 1,1,1,2,3,3,5,5,6,7,7,7-dodecafluoro-2,6-bis(trifluoromethyl)heptan-4-ol?
The canonical SMILES for 1,1,1,2,3,3,5,5,6,7,7,7-dodecafluoro-2,6-bis(trifluoromethyl)heptan-4-ol is OC(C(F)(F)C(F)(C(F)(F)F)C(F)(F)F)C(F)(F)C(F)(C(F)(F)F)C(F)(F)F.
What is the InChIKey of 1,1,1,2,3,3,5,5,6,7,7,7-dodecafluoro-2,6-bis(trifluoromethyl)heptan-4-ol?
The InChIKey is HYMNISOVPBOQOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H2F18O/c10-2(11,4(14,6(16,17)18)7(19,20)21)1(28)3(12,13)5(15,8(22,23)24)9(25,26)27/h1,28H.
What are the key properties of 1,1,1,2,3,3,5,5,6,7,7,7-dodecafluoro-2,6-bis(trifluoromethyl)heptan-4-ol?
1,1,1,2,3,3,5,5,6,7,7,7-dodecafluoro-2,6-bis(trifluoromethyl)heptan-4-ol has a molecular weight of 468.08 g/mol, XLogP of 5.28, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1,2,3,3,5,5,6,7,7,7-dodecafluoro-2,6-bis(trifluoromethyl)heptan-4-ol is sourced from PubChem (CID 18769260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).