1-fluoro-3-(trifluoromethyl)adamantane;prop-2-enoic acid

C14H18F4O2 — CID 175603286

IUPAC1-fluoro-3-(trifluoromethyl)adamantane;prop-2-enoic acid
SMILESC=CC(=O)O.FC12CC3CC(C1)CC(C(F)(F)F)(C3)C2
InChIInChI=1S/C11H14F4.C3H4O2/c12-10-4-7-1-8(5-10)3-9(2-7,6-10)11(13,14)15;1-2-3(4)5/h7-8H,1-6H2;2H,1H2,(H,4,5)
InChIKeyQAYBLQUMRDJJMD-UHFFFAOYSA-N
MW294.29 g/mol
LogP4.11
Rot. Bonds1

About 1-fluoro-3-(trifluoromethyl)adamantane;prop-2-enoic acid

1-fluoro-3-(trifluoromethyl)adamantane;prop-2-enoic acid (PubChem CID 175603286) has the molecular formula C14H18F4O2 and a molecular weight of 294.29 g/mol. Its IUPAC name is 1-fluoro-3-(trifluoromethyl)adamantane;prop-2-enoic acid.

Molecular Properties

Compound Name1-fluoro-3-(trifluoromethyl)adamantane;prop-2-enoic acid
PubChem CID175603286
Molecular FormulaC14H18F4O2
Molecular Weight294.29 g/mol
Exact Mass294.12
IUPAC Name1-fluoro-3-(trifluoromethyl)adamantane;prop-2-enoic acid
SMILESC=CC(=O)O.FC12CC3CC(C1)CC(C(F)(F)F)(C3)C2
InChIInChI=1S/C11H14F4.C3H4O2/c12-10-4-7-1-8(5-10)3-9(2-7,6-10)11(13,14)15;1-2-3(4)5/h7-8H,1-6H2;2H,1H2,(H,4,5)
InChIKeyQAYBLQUMRDJJMD-UHFFFAOYSA-N
XLogP4.11
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.29
LogP ≤ 54.11
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

1-fluoro-3-(trifluoromethyl)adamantane
CID 13401036
2-[[3-(trifluoromethyl)adamantane-1-carbonyl]amino]acetic acid
CID 119350268
adamantane;methanol;bis(prop-2-enoic acid)
CID 158302509
1-[3-(trifluoromethyl)adamantane-1-carbonyl]pyrrolidine-3-carboxylic acid
CID 119354640
bicyclo[2.2.1]heptane;methanol;prop-2-enoic acid
CID 158917737
(3-fluoro-1-adamantyl)-methylcarbamic acid
CID 57371772
[3-(trifluoromethylsulfonyloxy)-1-adamantyl] prop-2-enoate
CID 87738306
[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-[3-(trifluoromethyl)-1-adamantyl]methanone
CID 120748844
(7-acetyloxy-3,7-dimethyl-3-bicyclo[3.3.1]nonanyl) prop-2-enoate
CID 134187130
2-amino-5-(trifluoromethyl)adamantane-2-carboxylic acid;hydrochloride
CID 43811014
(1-fluoro-3-tricyclo[3.3.1.03,7]nonanyl)carbamic acid
CID 68714061
[3-(1-adamantyl)-3-methylbutyl] prop-2-enoate
CID 174626200

Frequently Asked Questions

What is the IUPAC name of 1-fluoro-3-(trifluoromethyl)adamantane;prop-2-enoic acid?
The IUPAC name of 1-fluoro-3-(trifluoromethyl)adamantane;prop-2-enoic acid (CID 175603286) is 1-fluoro-3-(trifluoromethyl)adamantane;prop-2-enoic acid.
What is the SMILES notation for 1-fluoro-3-(trifluoromethyl)adamantane;prop-2-enoic acid?
The canonical SMILES for 1-fluoro-3-(trifluoromethyl)adamantane;prop-2-enoic acid is C=CC(=O)O.FC12CC3CC(C1)CC(C(F)(F)F)(C3)C2.
What is the InChIKey of 1-fluoro-3-(trifluoromethyl)adamantane;prop-2-enoic acid?
The InChIKey is QAYBLQUMRDJJMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14F4.C3H4O2/c12-10-4-7-1-8(5-10)3-9(2-7,6-10)11(13,14)15;1-2-3(4)5/h7-8H,1-6H2;2H,1H2,(H,4,5).
What are the key properties of 1-fluoro-3-(trifluoromethyl)adamantane;prop-2-enoic acid?
1-fluoro-3-(trifluoromethyl)adamantane;prop-2-enoic acid has a molecular weight of 294.29 g/mol, XLogP of 4.11, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-fluoro-3-(trifluoromethyl)adamantane;prop-2-enoic acid is sourced from PubChem (CID 175603286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).