1-adamantylmethyl 2-cyano-2-fluoropropanoate

C15H20FNO2 — CID 118531094

IUPAC1-adamantylmethyl 2-cyano-2-fluoropropanoate
SMILESCC(F)(C#N)C(=O)OCC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C15H20FNO2/c1-14(16,8-17)13(18)19-9-15-5-10-2-11(6-15)4-12(3-10)7-15/h10-12H,2-7,9H2,1H3
InChIKeyGDVPLWRDSOINFG-UHFFFAOYSA-N
MW265.33 g/mol
LogP3.00
Rot. Bonds3

About 1-adamantylmethyl 2-cyano-2-fluoropropanoate

1-adamantylmethyl 2-cyano-2-fluoropropanoate (PubChem CID 118531094) has the molecular formula C15H20FNO2 and a molecular weight of 265.33 g/mol. Its IUPAC name is 1-adamantylmethyl 2-cyano-2-fluoropropanoate.

Molecular Properties

Compound Name1-adamantylmethyl 2-cyano-2-fluoropropanoate
PubChem CID118531094
Molecular FormulaC15H20FNO2
Molecular Weight265.33 g/mol
Exact Mass265.15
IUPAC Name1-adamantylmethyl 2-cyano-2-fluoropropanoate
SMILESCC(F)(C#N)C(=O)OCC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C15H20FNO2/c1-14(16,8-17)13(18)19-9-15-5-10-2-11(6-15)4-12(3-10)7-15/h10-12H,2-7,9H2,1H3
InChIKeyGDVPLWRDSOINFG-UHFFFAOYSA-N
XLogP3.00
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.33
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(3-Fluoro-1-adamantyl)methyl acetate
CID 23234393
Methyl 3-cyanoadamantane-1-carboxylate
CID 138969284
2-(3-Cyano-1-adamantyl)propan-2-yl 2-fluoro-2-methylbutanoate
CID 21063577
1-Adamantylmethyl 2,2-difluoropropanoate
CID 57935227
1-Adamantylmethyl 2,3,3,3-tetrafluoro-2-methylpropanoate
CID 58185934
1-Adamantylmethyl 2-fluoropropanoate
CID 58225758
1-Adamantylmethyl 3,3,3-trifluoro-2-methylpropanoate
CID 58225851
(3-Methyl-1-adamantyl)methyl 2,2-difluoroacetate
CID 58225922
(3,5-Dimethyl-1-adamantyl)methyl 2,2-difluoroacetate
CID 58225949
(3-Ethyl-1-adamantyl)methyl 2,2-difluoroacetate
CID 58225973
(3-Cyano-1-adamantyl) 3-fluoro-2-methylbutanoate
CID 58599999
1-Adamantylmethyl 3,3,3-trifluoro-2,2-dimethylpropanoate
CID 59602287

Frequently Asked Questions

What is the IUPAC name of 1-adamantylmethyl 2-cyano-2-fluoropropanoate?
The IUPAC name of 1-adamantylmethyl 2-cyano-2-fluoropropanoate (CID 118531094) is 1-adamantylmethyl 2-cyano-2-fluoropropanoate.
What is the SMILES notation for 1-adamantylmethyl 2-cyano-2-fluoropropanoate?
The canonical SMILES for 1-adamantylmethyl 2-cyano-2-fluoropropanoate is CC(F)(C#N)C(=O)OCC12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 1-adamantylmethyl 2-cyano-2-fluoropropanoate?
The InChIKey is GDVPLWRDSOINFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20FNO2/c1-14(16,8-17)13(18)19-9-15-5-10-2-11(6-15)4-12(3-10)7-15/h10-12H,2-7,9H2,1H3.
What are the key properties of 1-adamantylmethyl 2-cyano-2-fluoropropanoate?
1-adamantylmethyl 2-cyano-2-fluoropropanoate has a molecular weight of 265.33 g/mol, XLogP of 3.00, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-adamantylmethyl 2-cyano-2-fluoropropanoate is sourced from PubChem (CID 118531094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).