1-adamantylmethyl 2-fluoro-2-methylpropanoate;1-adamantylmethyl 3,3,3-trifluoro-2,2-dimethylpropanoate;2-[(9,10-dioxo-8a,10a-dihydroanthracen-1-yl)oxy]ethyl 2,2-difluoropropanoate

C50H62F6O9 — CID 123876599

IUPAC1-adamantylmethyl 2-fluoro-2-methylpropanoate;1-adamantylmethyl 3,3,3-trifluoro-2,2-dimethylpropanoate;2-[(9,10-dioxo-8a,10a-dihydroanthracen-1-yl)oxy]ethyl 2,2-difluoropropanoate
SMILESCC(C)(C(=O)OCC12CC3CC(CC(C3)C1)C2)C(F)(F)F.CC(C)(F)C(=O)OCC12CC3CC(CC(C3)C1)C2.CC(F)(F)C(=O)OCCOc1cccc2c1C(=O)C1C=CC=CC1C2=O
InChIInChI=1S/C19H16F2O5.C16H23F3O2.C15H23FO2/c1-19(20,21)18(24)26-10-9-25-14-8-4-7-13-15(14)17(23)12-6-3-2-5-11(12)16(13)22;1-14(2,16(17,18)19)13(20)21-9-15-6-10-3-11(7-15)5-12(4-10)8-15;1-14(2,16)13(17)18-9-15-6-10-3-11(7-15)5-12(4-10)8-15/h2-8,11-12H,9-10H2,1H3;10-12H,3-9H2,1-2H3;10-12H,3-9H2,1-2H3
InChIKeyHJVNCIWHCGNZOB-UHFFFAOYSA-N
MW921.02 g/mol
LogP10.83
Rot. Bonds11

About 1-adamantylmethyl 2-fluoro-2-methylpropanoate;1-adamantylmethyl 3,3,3-trifluoro-2,2-dimethylpropanoate;2-[(9,10-dioxo-8a,10a-dihydroanthracen-1-yl)oxy]ethyl 2,2-difluoropropanoate

1-adamantylmethyl 2-fluoro-2-methylpropanoate;1-adamantylmethyl 3,3,3-trifluoro-2,2-dimethylpropanoate;2-[(9,10-dioxo-8a,10a-dihydroanthracen-1-yl)oxy]ethyl 2,2-difluoropropanoate (PubChem CID 123876599) has the molecular formula C50H62F6O9 and a molecular weight of 921.02 g/mol. Its IUPAC name is 1-adamantylmethyl 2-fluoro-2-methylpropanoate;1-adamantylmethyl 3,3,3-trifluoro-2,2-dimethylpropanoate;2-[(9,10-dioxo-8a,10a-dihydroanthracen-1-yl)oxy]ethyl 2,2-difluoropropanoate.

Molecular Properties

Compound Name1-adamantylmethyl 2-fluoro-2-methylpropanoate;1-adamantylmethyl 3,3,3-trifluoro-2,2-dimethylpropanoate;2-[(9,10-dioxo-8a,10a-dihydroanthracen-1-yl)oxy]ethyl 2,2-difluoropropanoate
PubChem CID123876599
Molecular FormulaC50H62F6O9
Molecular Weight921.02 g/mol
Exact Mass920.43
IUPAC Name1-adamantylmethyl 2-fluoro-2-methylpropanoate;1-adamantylmethyl 3,3,3-trifluoro-2,2-dimethylpropanoate;2-[(9,10-dioxo-8a,10a-dihydroanthracen-1-yl)oxy]ethyl 2,2-difluoropropanoate
SMILESCC(C)(C(=O)OCC12CC3CC(CC(C3)C1)C2)C(F)(F)F.CC(C)(F)C(=O)OCC12CC3CC(CC(C3)C1)C2.CC(F)(F)C(=O)OCCOc1cccc2c1C(=O)C1C=CC=CC1C2=O
InChIInChI=1S/C19H16F2O5.C16H23F3O2.C15H23FO2/c1-19(20,21)18(24)26-10-9-25-14-8-4-7-13-15(14)17(23)12-6-3-2-5-11(12)16(13)22;1-14(2,16(17,18)19)13(20)21-9-15-6-10-3-11(7-15)5-12(4-10)8-15;1-14(2,16)13(17)18-9-15-6-10-3-11(7-15)5-12(4-10)8-15/h2-8,11-12H,9-10H2,1H3;10-12H,3-9H2,1-2H3;10-12H,3-9H2,1-2H3
InChIKeyHJVNCIWHCGNZOB-UHFFFAOYSA-N
XLogP10.83
TPSA122.27 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500921.02
LogP ≤ 510.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'keto_keto_gamma(5)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 1-adamantylmethyl 2-fluoro-2-methylpropanoate;1-adamantylmethyl 3,3,3-trifluoro-2,2-dimethylpropanoate;2-[(9,10-dioxo-8a,10a-dihydroanthracen-1-yl)oxy]ethyl 2,2-difluoropropanoate with MolForge

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Related Compounds

1-adamantylmethyl 2-fluoro-2-methylpropanoate
CID 59602420
[2-(1-adamantylmethoxy)-2-oxoethyl] 3,3,3-trifluoro-2,2-dimethylpropanoate
CID 59602305
(3,5-dihydroxy-1-adamantyl)methyl 2-fluoro-2-methylpropanoate;(3,5-dihydroxy-1-adamantyl)methyl 3,3,3-trifluoro-2,2-dimethylpropanoate;[3-(hydroxymethyl)-1-adamantyl]methyl 2,2-difluoropropanoate;bis([3-(hydroxymethyl)-1-adamantyl]methyl 2-fluoro-2-methylpropanoate);[3-(hydroxymethyl)-1-adamantyl]methyl 3,3,3-trifluoro-2,2-dimethylpropanoate
CID 158626237
(3,5-dihydroxy-1-adamantyl)methyl 2,2-difluoropropanoate;(3,5-dihydroxy-1-adamantyl)methyl 2-fluoro-2-methylpropanoate;(3,5-dihydroxy-1-adamantyl)methyl 3,3,3-trifluoro-2,2-dimethylpropanoate;(2-hydroxy-1-adamantyl)methyl 2,2-difluoropropanoate;(4-hydroxy-1-adamantyl)methyl 2,2-difluoropropanoate;(3-hydroxy-1-adamantyl)methyl 2-fluoro-2-methylpropanoate;2-[(3-hydroxy-1-adamantyl)oxy]ethyl 2,2-difluoropropanoate
CID 157188471
1-adamantylmethyl 2-bromo-2-methylpropanoate
CID 102412153
2-(4-oxo-1-adamantyl)ethyl 2,2-difluoropropanoate
CID 138600715
bis(4-tert-butylphenyl)-phenylsulfanium;(4-tert-butylphenyl)-diphenylsulfanium;tetrakis((4-oxo-1-adamantyl)methyl 2,2-difluoropropanoate);triphenylsulfanium;tris(4-methylphenyl)sulfanium
CID 161317939
1-adamantylmethyl 2,3,3,3-tetrafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propanoate
CID 59641386
1-adamantylmethyl 2-chloro-2-methylpropanoate
CID 169075793
1-adamantylmethyl 2,2-difluoropropanoate;(4-tert-butylphenyl)-diphenylsulfanium;tris((3-hydroxy-1-adamantyl)methyl 2,2-difluoropropanoate);bis(triphenylsulfanium);tris(4-methylphenyl)sulfanium
CID 157198823
2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonic acid;2-methylpropan-2-amine
CID 87359948
(2-hydroxy-1-adamantyl)methyl 2,2-difluoropropanoate
CID 59602419

Frequently Asked Questions

What is the IUPAC name of 1-adamantylmethyl 2-fluoro-2-methylpropanoate;1-adamantylmethyl 3,3,3-trifluoro-2,2-dimethylpropanoate;2-[(9,10-dioxo-8a,10a-dihydroanthracen-1-yl)oxy]ethyl 2,2-difluoropropanoate?
The IUPAC name of 1-adamantylmethyl 2-fluoro-2-methylpropanoate;1-adamantylmethyl 3,3,3-trifluoro-2,2-dimethylpropanoate;2-[(9,10-dioxo-8a,10a-dihydroanthracen-1-yl)oxy]ethyl 2,2-difluoropropanoate (CID 123876599) is 1-adamantylmethyl 2-fluoro-2-methylpropanoate;1-adamantylmethyl 3,3,3-trifluoro-2,2-dimethylpropanoate;2-[(9,10-dioxo-8a,10a-dihydroanthracen-1-yl)oxy]ethyl 2,2-difluoropropanoate.
What is the SMILES notation for 1-adamantylmethyl 2-fluoro-2-methylpropanoate;1-adamantylmethyl 3,3,3-trifluoro-2,2-dimethylpropanoate;2-[(9,10-dioxo-8a,10a-dihydroanthracen-1-yl)oxy]ethyl 2,2-difluoropropanoate?
The canonical SMILES for 1-adamantylmethyl 2-fluoro-2-methylpropanoate;1-adamantylmethyl 3,3,3-trifluoro-2,2-dimethylpropanoate;2-[(9,10-dioxo-8a,10a-dihydroanthracen-1-yl)oxy]ethyl 2,2-difluoropropanoate is CC(C)(C(=O)OCC12CC3CC(CC(C3)C1)C2)C(F)(F)F.CC(C)(F)C(=O)OCC12CC3CC(CC(C3)C1)C2.CC(F)(F)C(=O)OCCOc1cccc2c1C(=O)C1C=CC=CC1C2=O.
What is the InChIKey of 1-adamantylmethyl 2-fluoro-2-methylpropanoate;1-adamantylmethyl 3,3,3-trifluoro-2,2-dimethylpropanoate;2-[(9,10-dioxo-8a,10a-dihydroanthracen-1-yl)oxy]ethyl 2,2-difluoropropanoate?
The InChIKey is HJVNCIWHCGNZOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16F2O5.C16H23F3O2.C15H23FO2/c1-19(20,21)18(24)26-10-9-25-14-8-4-7-13-15(14)17(23)12-6-3-2-5-11(12)16(13)22;1-14(2,16(17,18)19)13(20)21-9-15-6-10-3-11(7-15)5-12(4-10)8-15;1-14(2,16)13(17)18-9-15-6-10-3-11(7-15)5-12(4-10)8-15/h2-8,11-12H,9-10H2,1H3;10-12H,3-9H2,1-2H3;10-12H,3-9H2,1-2H3.
What are the key properties of 1-adamantylmethyl 2-fluoro-2-methylpropanoate;1-adamantylmethyl 3,3,3-trifluoro-2,2-dimethylpropanoate;2-[(9,10-dioxo-8a,10a-dihydroanthracen-1-yl)oxy]ethyl 2,2-difluoropropanoate?
1-adamantylmethyl 2-fluoro-2-methylpropanoate;1-adamantylmethyl 3,3,3-trifluoro-2,2-dimethylpropanoate;2-[(9,10-dioxo-8a,10a-dihydroanthracen-1-yl)oxy]ethyl 2,2-difluoropropanoate has a molecular weight of 921.02 g/mol, XLogP of 10.83, 11 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-adamantylmethyl 2-fluoro-2-methylpropanoate;1-adamantylmethyl 3,3,3-trifluoro-2,2-dimethylpropanoate;2-[(9,10-dioxo-8a,10a-dihydroanthracen-1-yl)oxy]ethyl 2,2-difluoropropanoate is sourced from PubChem (CID 123876599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).