4-(2,2-difluoropropoxymethyl)-2-propan-2-yladamantan-2-ol

C17H28F2O2 — CID 58185925

IUPAC4-(2,2-difluoropropoxymethyl)-2-propan-2-yladamantan-2-ol
SMILESCC(C)C1(O)C2CC3CC(C2)C(COCC(C)(F)F)C1C3
InChIInChI=1S/C17H28F2O2/c1-10(2)17(20)13-5-11-4-12(7-13)14(15(17)6-11)8-21-9-16(3,18)19/h10-15,20H,4-9H2,1-3H3
InChIKeyZZWFUOJLABBRIY-UHFFFAOYSA-N
MW302.41 g/mol
LogP3.73
Rot. Bonds5

About 4-(2,2-difluoropropoxymethyl)-2-propan-2-yladamantan-2-ol

4-(2,2-difluoropropoxymethyl)-2-propan-2-yladamantan-2-ol (PubChem CID 58185925) has the molecular formula C17H28F2O2 and a molecular weight of 302.41 g/mol. Its IUPAC name is 4-(2,2-difluoropropoxymethyl)-2-propan-2-yladamantan-2-ol.

Molecular Properties

Compound Name4-(2,2-difluoropropoxymethyl)-2-propan-2-yladamantan-2-ol
PubChem CID58185925
Molecular FormulaC17H28F2O2
Molecular Weight302.41 g/mol
Exact Mass302.21
IUPAC Name4-(2,2-difluoropropoxymethyl)-2-propan-2-yladamantan-2-ol
SMILESCC(C)C1(O)C2CC3CC(C2)C(COCC(C)(F)F)C1C3
InChIInChI=1S/C17H28F2O2/c1-10(2)17(20)13-5-11-4-12(7-13)14(15(17)6-11)8-21-9-16(3,18)19/h10-15,20H,4-9H2,1-3H3
InChIKeyZZWFUOJLABBRIY-UHFFFAOYSA-N
XLogP3.73
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.41
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-(2,2-difluoropropoxymethyl)-2-propan-2-yladamantan-2-ol?
The IUPAC name of 4-(2,2-difluoropropoxymethyl)-2-propan-2-yladamantan-2-ol (CID 58185925) is 4-(2,2-difluoropropoxymethyl)-2-propan-2-yladamantan-2-ol.
What is the SMILES notation for 4-(2,2-difluoropropoxymethyl)-2-propan-2-yladamantan-2-ol?
The canonical SMILES for 4-(2,2-difluoropropoxymethyl)-2-propan-2-yladamantan-2-ol is CC(C)C1(O)C2CC3CC(C2)C(COCC(C)(F)F)C1C3.
What is the InChIKey of 4-(2,2-difluoropropoxymethyl)-2-propan-2-yladamantan-2-ol?
The InChIKey is ZZWFUOJLABBRIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28F2O2/c1-10(2)17(20)13-5-11-4-12(7-13)14(15(17)6-11)8-21-9-16(3,18)19/h10-15,20H,4-9H2,1-3H3.
What are the key properties of 4-(2,2-difluoropropoxymethyl)-2-propan-2-yladamantan-2-ol?
4-(2,2-difluoropropoxymethyl)-2-propan-2-yladamantan-2-ol has a molecular weight of 302.41 g/mol, XLogP of 3.73, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,2-difluoropropoxymethyl)-2-propan-2-yladamantan-2-ol is sourced from PubChem (CID 58185925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).