3,3-difluoro-1,1,4a,5,6,6-hexamethyl-2,4,5,7,8,8a-hexahydronaphthalen-2-ol

C16H28F2O — CID 134969727

IUPAC3,3-difluoro-1,1,4a,5,6,6-hexamethyl-2,4,5,7,8,8a-hexahydronaphthalen-2-ol
SMILESCC1C(C)(C)CCC2C(C)(C)C(O)C(F)(F)CC12C
InChIInChI=1S/C16H28F2O/c1-10-13(2,3)8-7-11-14(4,5)12(19)16(17,18)9-15(10,11)6/h10-12,19H,7-9H2,1-6H3
InChIKeyBMPNNJOOLQGLJP-UHFFFAOYSA-N
MW274.39 g/mol
LogP4.49
Rot. Bonds

About 3,3-difluoro-1,1,4a,5,6,6-hexamethyl-2,4,5,7,8,8a-hexahydronaphthalen-2-ol

3,3-difluoro-1,1,4a,5,6,6-hexamethyl-2,4,5,7,8,8a-hexahydronaphthalen-2-ol (PubChem CID 134969727) has the molecular formula C16H28F2O and a molecular weight of 274.39 g/mol. Its IUPAC name is 3,3-difluoro-1,1,4a,5,6,6-hexamethyl-2,4,5,7,8,8a-hexahydronaphthalen-2-ol.

Molecular Properties

Compound Name3,3-difluoro-1,1,4a,5,6,6-hexamethyl-2,4,5,7,8,8a-hexahydronaphthalen-2-ol
PubChem CID134969727
Molecular FormulaC16H28F2O
Molecular Weight274.39 g/mol
Exact Mass274.21
IUPAC Name3,3-difluoro-1,1,4a,5,6,6-hexamethyl-2,4,5,7,8,8a-hexahydronaphthalen-2-ol
SMILESCC1C(C)(C)CCC2C(C)(C)C(O)C(F)(F)CC12C
InChIInChI=1S/C16H28F2O/c1-10-13(2,3)8-7-11-14(4,5)12(19)16(17,18)9-15(10,11)6/h10-12,19H,7-9H2,1-6H3
InChIKeyBMPNNJOOLQGLJP-UHFFFAOYSA-N
XLogP4.49
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.39
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Analyze 3,3-difluoro-1,1,4a,5,6,6-hexamethyl-2,4,5,7,8,8a-hexahydronaphthalen-2-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3,3-difluoro-1,1,4a,5,6,6-hexamethyl-2,4,5,7,8,8a-hexahydronaphthalen-2-ol?
The IUPAC name of 3,3-difluoro-1,1,4a,5,6,6-hexamethyl-2,4,5,7,8,8a-hexahydronaphthalen-2-ol (CID 134969727) is 3,3-difluoro-1,1,4a,5,6,6-hexamethyl-2,4,5,7,8,8a-hexahydronaphthalen-2-ol.
What is the SMILES notation for 3,3-difluoro-1,1,4a,5,6,6-hexamethyl-2,4,5,7,8,8a-hexahydronaphthalen-2-ol?
The canonical SMILES for 3,3-difluoro-1,1,4a,5,6,6-hexamethyl-2,4,5,7,8,8a-hexahydronaphthalen-2-ol is CC1C(C)(C)CCC2C(C)(C)C(O)C(F)(F)CC12C.
What is the InChIKey of 3,3-difluoro-1,1,4a,5,6,6-hexamethyl-2,4,5,7,8,8a-hexahydronaphthalen-2-ol?
The InChIKey is BMPNNJOOLQGLJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28F2O/c1-10-13(2,3)8-7-11-14(4,5)12(19)16(17,18)9-15(10,11)6/h10-12,19H,7-9H2,1-6H3.
What are the key properties of 3,3-difluoro-1,1,4a,5,6,6-hexamethyl-2,4,5,7,8,8a-hexahydronaphthalen-2-ol?
3,3-difluoro-1,1,4a,5,6,6-hexamethyl-2,4,5,7,8,8a-hexahydronaphthalen-2-ol has a molecular weight of 274.39 g/mol, XLogP of 4.49, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-difluoro-1,1,4a,5,6,6-hexamethyl-2,4,5,7,8,8a-hexahydronaphthalen-2-ol is sourced from PubChem (CID 134969727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).