3-(1-adamantyl)-2-methylprop-2-enoyl fluoride

C14H19FO — CID 173012408

IUPAC3-(1-adamantyl)-2-methylprop-2-enoyl fluoride
SMILESCC(=CC12CC3CC(CC(C3)C1)C2)C(=O)F
InChIInChI=1S/C14H19FO/c1-9(13(15)16)5-14-6-10-2-11(7-14)4-12(3-10)8-14/h5,10-12H,2-4,6-8H2,1H3
InChIKeyUXADEFYJSUPMFC-UHFFFAOYSA-N
MW222.30 g/mol
LogP3.65
Rot. Bonds2

About 3-(1-adamantyl)-2-methylprop-2-enoyl fluoride

3-(1-adamantyl)-2-methylprop-2-enoyl fluoride (PubChem CID 173012408) has the molecular formula C14H19FO and a molecular weight of 222.30 g/mol. Its IUPAC name is 3-(1-adamantyl)-2-methylprop-2-enoyl fluoride.

Molecular Properties

Compound Name3-(1-adamantyl)-2-methylprop-2-enoyl fluoride
PubChem CID173012408
Molecular FormulaC14H19FO
Molecular Weight222.30 g/mol
Exact Mass222.14
IUPAC Name3-(1-adamantyl)-2-methylprop-2-enoyl fluoride
SMILESCC(=CC12CC3CC(CC(C3)C1)C2)C(=O)F
InChIInChI=1S/C14H19FO/c1-9(13(15)16)5-14-6-10-2-11(7-14)4-12(3-10)8-14/h5,10-12H,2-4,6-8H2,1H3
InChIKeyUXADEFYJSUPMFC-UHFFFAOYSA-N
XLogP3.65
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.30
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

methyl (E)-3-(1-adamantyl)-2-methylprop-2-enoate
CID 57482899
3-(1-adamantyl)-2-methylprop-2-eneperoxoic acid
CID 87360864
phenyl 3-(1-adamantyl)-2-methylprop-2-enoate
CID 175100118
3-(1-adamantyl)-2-(fluoromethyl)prop-2-enoic acid
CID 66725708
3-(3-hydroxy-1-adamantyl)-2-methylprop-2-enoate
CID 131731369
acetic acid;adamantan-1-amine;azane;platinum;dichloride
CID 162064090
(E)-3-(2,2-dimethyl-1-adamantyl)-2-methylprop-2-enoate
CID 23198232
CID 15129445
CID 15129445
N-(1-adamantyl)-N-fluoroacetamide
CID 154140531
acetic acid;adamantane-1-carboxylic acid
CID 67530595
acetic acid;1-chloroadamantane
CID 175013443
4-(1-adamantyl)-2-methylbut-2-enoic acid
CID 67396319

Frequently Asked Questions

What is the IUPAC name of 3-(1-adamantyl)-2-methylprop-2-enoyl fluoride?
The IUPAC name of 3-(1-adamantyl)-2-methylprop-2-enoyl fluoride (CID 173012408) is 3-(1-adamantyl)-2-methylprop-2-enoyl fluoride.
What is the SMILES notation for 3-(1-adamantyl)-2-methylprop-2-enoyl fluoride?
The canonical SMILES for 3-(1-adamantyl)-2-methylprop-2-enoyl fluoride is CC(=CC12CC3CC(CC(C3)C1)C2)C(=O)F.
What is the InChIKey of 3-(1-adamantyl)-2-methylprop-2-enoyl fluoride?
The InChIKey is UXADEFYJSUPMFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19FO/c1-9(13(15)16)5-14-6-10-2-11(7-14)4-12(3-10)8-14/h5,10-12H,2-4,6-8H2,1H3.
What are the key properties of 3-(1-adamantyl)-2-methylprop-2-enoyl fluoride?
3-(1-adamantyl)-2-methylprop-2-enoyl fluoride has a molecular weight of 222.30 g/mol, XLogP of 3.65, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-adamantyl)-2-methylprop-2-enoyl fluoride is sourced from PubChem (CID 173012408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).