3-(1-adamantyl)-2-(fluoromethyl)prop-2-enoic acid

C14H19FO2 — CID 66725708

IUPAC3-(1-adamantyl)-2-(fluoromethyl)prop-2-enoic acid
SMILESO=C(O)C(=CC12CC3CC(CC(C3)C1)C2)CF
InChIInChI=1S/C14H19FO2/c15-8-12(13(16)17)7-14-4-9-1-10(5-14)3-11(2-9)6-14/h7,9-11H,1-6,8H2,(H,16,17)
InChIKeyJWQOWWJYVMOZCF-UHFFFAOYSA-N
MW238.30 g/mol
LogP3.18
Rot. Bonds3

About 3-(1-adamantyl)-2-(fluoromethyl)prop-2-enoic acid

3-(1-adamantyl)-2-(fluoromethyl)prop-2-enoic acid (PubChem CID 66725708) has the molecular formula C14H19FO2 and a molecular weight of 238.30 g/mol. Its IUPAC name is 3-(1-adamantyl)-2-(fluoromethyl)prop-2-enoic acid.

Molecular Properties

Compound Name3-(1-adamantyl)-2-(fluoromethyl)prop-2-enoic acid
PubChem CID66725708
Molecular FormulaC14H19FO2
Molecular Weight238.30 g/mol
Exact Mass238.14
IUPAC Name3-(1-adamantyl)-2-(fluoromethyl)prop-2-enoic acid
SMILESO=C(O)C(=CC12CC3CC(CC(C3)C1)C2)CF
InChIInChI=1S/C14H19FO2/c15-8-12(13(16)17)7-14-4-9-1-10(5-14)3-11(2-9)6-14/h7,9-11H,1-6,8H2,(H,16,17)
InChIKeyJWQOWWJYVMOZCF-UHFFFAOYSA-N
XLogP3.18
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.30
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

3-(1-adamantyl)-2-methylprop-2-enoyl fluoride
CID 173012408
1-(1-adamantyl)-2-fluoroethanone
CID 4015721
2-(1-adamantyl)-3-hydroxyprop-2-enoic acid
CID 67249998
methyl (E)-3-(1-adamantyl)-2-methylprop-2-enoate
CID 57482899
3-(1-adamantyl)-2-methylprop-2-eneperoxoic acid
CID 87360864
2-(1-adamantylmethyl)-3-(2-hydroxyethoxy)prop-2-enoic acid
CID 71253034
CID 15129445
CID 15129445
phenyl 3-(1-adamantyl)-2-methylprop-2-enoate
CID 175100118
bicyclo[3.1.1]heptane-3,3-dicarboxylic acid
CID 71366048
4-(1-adamantyl)-2-methylbut-2-enoic acid
CID 67396319
4-[2-(1-adamantyl)ethenoxy]-4-oxobutanoic acid
CID 139900291
2-(1-adamantyl)acetic acid;2-(1-adamantyl)acetyl chloride
CID 160909108

Frequently Asked Questions

What is the IUPAC name of 3-(1-adamantyl)-2-(fluoromethyl)prop-2-enoic acid?
The IUPAC name of 3-(1-adamantyl)-2-(fluoromethyl)prop-2-enoic acid (CID 66725708) is 3-(1-adamantyl)-2-(fluoromethyl)prop-2-enoic acid.
What is the SMILES notation for 3-(1-adamantyl)-2-(fluoromethyl)prop-2-enoic acid?
The canonical SMILES for 3-(1-adamantyl)-2-(fluoromethyl)prop-2-enoic acid is O=C(O)C(=CC12CC3CC(CC(C3)C1)C2)CF.
What is the InChIKey of 3-(1-adamantyl)-2-(fluoromethyl)prop-2-enoic acid?
The InChIKey is JWQOWWJYVMOZCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19FO2/c15-8-12(13(16)17)7-14-4-9-1-10(5-14)3-11(2-9)6-14/h7,9-11H,1-6,8H2,(H,16,17).
What are the key properties of 3-(1-adamantyl)-2-(fluoromethyl)prop-2-enoic acid?
3-(1-adamantyl)-2-(fluoromethyl)prop-2-enoic acid has a molecular weight of 238.30 g/mol, XLogP of 3.18, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-adamantyl)-2-(fluoromethyl)prop-2-enoic acid is sourced from PubChem (CID 66725708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).