2-butan-2-yl-4-(2,2-difluoropropoxymethyl)adamantan-2-ol

C18H30F2O2 — CID 58185964

IUPAC2-butan-2-yl-4-(2,2-difluoropropoxymethyl)adamantan-2-ol
SMILESCCC(C)C1(O)C2CC3CC(C2)C(COCC(C)(F)F)C1C3
InChIInChI=1S/C18H30F2O2/c1-4-11(2)18(21)14-6-12-5-13(8-14)15(16(18)7-12)9-22-10-17(3,19)20/h11-16,21H,4-10H2,1-3H3
InChIKeyUIXKLNQSDVRODA-UHFFFAOYSA-N
MW316.43 g/mol
LogP4.12
Rot. Bonds6

About 2-butan-2-yl-4-(2,2-difluoropropoxymethyl)adamantan-2-ol

2-butan-2-yl-4-(2,2-difluoropropoxymethyl)adamantan-2-ol (PubChem CID 58185964) has the molecular formula C18H30F2O2 and a molecular weight of 316.43 g/mol. Its IUPAC name is 2-butan-2-yl-4-(2,2-difluoropropoxymethyl)adamantan-2-ol.

Molecular Properties

Compound Name2-butan-2-yl-4-(2,2-difluoropropoxymethyl)adamantan-2-ol
PubChem CID58185964
Molecular FormulaC18H30F2O2
Molecular Weight316.43 g/mol
Exact Mass316.22
IUPAC Name2-butan-2-yl-4-(2,2-difluoropropoxymethyl)adamantan-2-ol
SMILESCCC(C)C1(O)C2CC3CC(C2)C(COCC(C)(F)F)C1C3
InChIInChI=1S/C18H30F2O2/c1-4-11(2)18(21)14-6-12-5-13(8-14)15(16(18)7-12)9-22-10-17(3,19)20/h11-16,21H,4-10H2,1-3H3
InChIKeyUIXKLNQSDVRODA-UHFFFAOYSA-N
XLogP4.12
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.43
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-butan-2-yl-4-(2,2-difluoropropoxymethyl)adamantan-2-ol?
The IUPAC name of 2-butan-2-yl-4-(2,2-difluoropropoxymethyl)adamantan-2-ol (CID 58185964) is 2-butan-2-yl-4-(2,2-difluoropropoxymethyl)adamantan-2-ol.
What is the SMILES notation for 2-butan-2-yl-4-(2,2-difluoropropoxymethyl)adamantan-2-ol?
The canonical SMILES for 2-butan-2-yl-4-(2,2-difluoropropoxymethyl)adamantan-2-ol is CCC(C)C1(O)C2CC3CC(C2)C(COCC(C)(F)F)C1C3.
What is the InChIKey of 2-butan-2-yl-4-(2,2-difluoropropoxymethyl)adamantan-2-ol?
The InChIKey is UIXKLNQSDVRODA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30F2O2/c1-4-11(2)18(21)14-6-12-5-13(8-14)15(16(18)7-12)9-22-10-17(3,19)20/h11-16,21H,4-10H2,1-3H3.
What are the key properties of 2-butan-2-yl-4-(2,2-difluoropropoxymethyl)adamantan-2-ol?
2-butan-2-yl-4-(2,2-difluoropropoxymethyl)adamantan-2-ol has a molecular weight of 316.43 g/mol, XLogP of 4.12, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butan-2-yl-4-(2,2-difluoropropoxymethyl)adamantan-2-ol is sourced from PubChem (CID 58185964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).