2-[4-(1-adamantyloxycarbonyl)phenoxy]-2,2-difluoroacetate

C19H19F2O5- — CID 162451074

IUPAC2-[4-(1-adamantyloxycarbonyl)phenoxy]-2,2-difluoroacetate
SMILESO=C(OC12CC3CC(CC(C3)C1)C2)c1ccc(OC(F)(F)C(=O)[O-])cc1
InChIInChI=1S/C19H20F2O5/c20-19(21,17(23)24)25-15-3-1-14(2-4-15)16(22)26-18-8-11-5-12(9-18)7-13(6-11)10-18/h1-4,11-13H,5-10H2,(H,23,24)/p-1
InChIKeyFWSXAEWOUGZEFS-UHFFFAOYSA-M
MW365.35 g/mol
LogP2.53
Rot. Bonds5

About 2-[4-(1-adamantyloxycarbonyl)phenoxy]-2,2-difluoroacetate

2-[4-(1-adamantyloxycarbonyl)phenoxy]-2,2-difluoroacetate (PubChem CID 162451074) has the molecular formula C19H19F2O5- and a molecular weight of 365.35 g/mol. Its IUPAC name is 2-[4-(1-adamantyloxycarbonyl)phenoxy]-2,2-difluoroacetate.

Molecular Properties

Compound Name2-[4-(1-adamantyloxycarbonyl)phenoxy]-2,2-difluoroacetate
PubChem CID162451074
Molecular FormulaC19H19F2O5-
Molecular Weight365.35 g/mol
Exact Mass365.12
IUPAC Name2-[4-(1-adamantyloxycarbonyl)phenoxy]-2,2-difluoroacetate
SMILESO=C(OC12CC3CC(CC(C3)C1)C2)c1ccc(OC(F)(F)C(=O)[O-])cc1
InChIInChI=1S/C19H20F2O5/c20-19(21,17(23)24)25-15-3-1-14(2-4-15)16(22)26-18-8-11-5-12(9-18)7-13(6-11)10-18/h1-4,11-13H,5-10H2,(H,23,24)/p-1
InChIKeyFWSXAEWOUGZEFS-UHFFFAOYSA-M
XLogP2.53
TPSA75.66 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.35
LogP ≤ 52.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-adamantyl benzoate
CID 2753105
3-[4-[2-(1-adamantyl)propan-2-yloxy]benzoyl]oxy-2,2-difluoro-4-methylpentanoate
CID 156684706
2-(1-adamantyloxy)-2,2-difluoroacetate
CID 162451011
2,2-difluoro-2-[4-(4-fluorophenyl)phenoxy]acetate
CID 162451027
(3-methyl-1-adamantyl) 4-methylbenzoate
CID 59440669
2-[4-[(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxycarbonyl]phenoxy]-2,2-difluoroacetate
CID 164747420
2,2-difluoro-4-methyl-3-[4-[(2-methyl-2-adamantyl)oxy]benzoyl]oxypentanoate
CID 156684624
3-[4-[(2-ethyl-2-adamantyl)oxy]benzoyl]oxy-2,2-difluoropropanoate
CID 156684731
2,2-difluoro-3-[4-[(2-methyl-2-adamantyl)oxy]benzoyl]oxypropanoate
CID 156684600
3-(4-nitrobenzoyl)oxyadamantane-1-carboxylate
CID 166021228
4-[4-(trifluoromethoxy)phenyl]benzoate
CID 7016769
3-cyclohexyl-2,2-difluoro-3-[4-[(2-methyl-2-adamantyl)oxycarbonyloxy]benzoyl]oxypropanoate
CID 156684822

Frequently Asked Questions

What is the IUPAC name of 2-[4-(1-adamantyloxycarbonyl)phenoxy]-2,2-difluoroacetate?
The IUPAC name of 2-[4-(1-adamantyloxycarbonyl)phenoxy]-2,2-difluoroacetate (CID 162451074) is 2-[4-(1-adamantyloxycarbonyl)phenoxy]-2,2-difluoroacetate.
What is the SMILES notation for 2-[4-(1-adamantyloxycarbonyl)phenoxy]-2,2-difluoroacetate?
The canonical SMILES for 2-[4-(1-adamantyloxycarbonyl)phenoxy]-2,2-difluoroacetate is O=C(OC12CC3CC(CC(C3)C1)C2)c1ccc(OC(F)(F)C(=O)[O-])cc1.
What is the InChIKey of 2-[4-(1-adamantyloxycarbonyl)phenoxy]-2,2-difluoroacetate?
The InChIKey is FWSXAEWOUGZEFS-UHFFFAOYSA-M. The full InChI is InChI=1S/C19H20F2O5/c20-19(21,17(23)24)25-15-3-1-14(2-4-15)16(22)26-18-8-11-5-12(9-18)7-13(6-11)10-18/h1-4,11-13H,5-10H2,(H,23,24)/p-1.
What are the key properties of 2-[4-(1-adamantyloxycarbonyl)phenoxy]-2,2-difluoroacetate?
2-[4-(1-adamantyloxycarbonyl)phenoxy]-2,2-difluoroacetate has a molecular weight of 365.35 g/mol, XLogP of 2.53, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(1-adamantyloxycarbonyl)phenoxy]-2,2-difluoroacetate is sourced from PubChem (CID 162451074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).