1-adamantylmethyl 2,2,3,3,4,4,4-heptafluorobutanoate

C15H17F7O2 — CID 584835

IUPAC1-adamantylmethyl 2,2,3,3,4,4,4-heptafluorobutanoate
SMILESO=C(OCC12CC3CC(CC(C3)C1)C2)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C15H17F7O2/c16-13(17,14(18,19)15(20,21)22)11(23)24-7-12-4-8-1-9(5-12)3-10(2-8)6-12/h8-10H,1-7H2
InChIKeyFQROSXBWXUCAKA-UHFFFAOYSA-N
MW362.29 g/mol
LogP4.58
Rot. Bonds4

About 1-adamantylmethyl 2,2,3,3,4,4,4-heptafluorobutanoate

1-adamantylmethyl 2,2,3,3,4,4,4-heptafluorobutanoate (PubChem CID 584835) has the molecular formula C15H17F7O2 and a molecular weight of 362.29 g/mol. Its IUPAC name is 1-adamantylmethyl 2,2,3,3,4,4,4-heptafluorobutanoate.

Molecular Properties

Compound Name1-adamantylmethyl 2,2,3,3,4,4,4-heptafluorobutanoate
PubChem CID584835
Molecular FormulaC15H17F7O2
Molecular Weight362.29 g/mol
Exact Mass362.11
IUPAC Name1-adamantylmethyl 2,2,3,3,4,4,4-heptafluorobutanoate
SMILESO=C(OCC12CC3CC(CC(C3)C1)C2)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C15H17F7O2/c16-13(17,14(18,19)15(20,21)22)11(23)24-7-12-4-8-1-9(5-12)3-10(2-8)6-12/h8-10H,1-7H2
InChIKeyFQROSXBWXUCAKA-UHFFFAOYSA-N
XLogP4.58
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.29
LogP ≤ 54.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Related Compounds

(3-Fluoro-1-adamantyl)methyl acetate
CID 23234393
Succinic acid, (adamant-1-yl)methyl 2,2,3,3-tetrafluoropropyl ester
CID 91715175
Succinic acid, (adamant-1-yl)methyl 2,2,3,3,4,4,5,5-octafluoropentyl ester
CID 91715185
Succinic acid, 2-(adamant-1-yl)ethyl 2,2,3,3-tetrafluoropropyl ester
CID 91715240
Succinic acid, 2-(adamant-1-yl)ethyl 2,2,3,3,4,4,5,5-octafluoropentyl ester
CID 91715241
Glutaric acid, 2-(adamant-1-yl)ethyl 2,2,3,3-tetrafluoropropyl ester
CID 91715245
Glutaric acid, 2-(adamant-1-yl)ethyl 2,2,3,3,4,4,5,5-octafluoropentyl ester
CID 91715246
Methyl 2-(1-adamantyl)-2,2-difluoroacetate
CID 11053879
1,1,1-Trifluoropropan-2-yl adamantane-1-carboxylate
CID 118258792
2,2,2-Trifluoroethyl 2-(1-adamantylmethoxy)-2,3,3,3-tetrafluoropropanoate
CID 140317209
methyl (3R,5S)-3,5-difluoroadamantane-1-carboxylate
CID 101453508
Ethyl 2-(adamant-1-yl)-2-fluoroacetate
CID 133083373

Frequently Asked Questions

What is the IUPAC name of 1-adamantylmethyl 2,2,3,3,4,4,4-heptafluorobutanoate?
The IUPAC name of 1-adamantylmethyl 2,2,3,3,4,4,4-heptafluorobutanoate (CID 584835) is 1-adamantylmethyl 2,2,3,3,4,4,4-heptafluorobutanoate.
What is the SMILES notation for 1-adamantylmethyl 2,2,3,3,4,4,4-heptafluorobutanoate?
The canonical SMILES for 1-adamantylmethyl 2,2,3,3,4,4,4-heptafluorobutanoate is O=C(OCC12CC3CC(CC(C3)C1)C2)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of 1-adamantylmethyl 2,2,3,3,4,4,4-heptafluorobutanoate?
The InChIKey is FQROSXBWXUCAKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17F7O2/c16-13(17,14(18,19)15(20,21)22)11(23)24-7-12-4-8-1-9(5-12)3-10(2-8)6-12/h8-10H,1-7H2.
What are the key properties of 1-adamantylmethyl 2,2,3,3,4,4,4-heptafluorobutanoate?
1-adamantylmethyl 2,2,3,3,4,4,4-heptafluorobutanoate has a molecular weight of 362.29 g/mol, XLogP of 4.58, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-adamantylmethyl 2,2,3,3,4,4,4-heptafluorobutanoate is sourced from PubChem (CID 584835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).