1,1,1,3,3,3-hexafluoropropan-2-yl 2-[hydroxy(naphthalen-1-yl)methyl]prop-2-enoate

C17H12F6O3 — CID 101382866

IUPAC1,1,1,3,3,3-hexafluoropropan-2-yl 2-[hydroxy(naphthalen-1-yl)methyl]prop-2-enoate
SMILESC=C(C(=O)OC(C(F)(F)F)C(F)(F)F)C(O)c1cccc2ccccc12
InChIInChI=1S/C17H12F6O3/c1-9(14(25)26-15(16(18,19)20)17(21,22)23)13(24)12-8-4-6-10-5-2-3-7-11(10)12/h2-8,13,15,24H,1H2
InChIKeyPGLOYHOTAGIALG-UHFFFAOYSA-N
MW378.27 g/mol
LogP4.47
Rot. Bonds4

About 1,1,1,3,3,3-hexafluoropropan-2-yl 2-[hydroxy(naphthalen-1-yl)methyl]prop-2-enoate

1,1,1,3,3,3-hexafluoropropan-2-yl 2-[hydroxy(naphthalen-1-yl)methyl]prop-2-enoate (PubChem CID 101382866) has the molecular formula C17H12F6O3 and a molecular weight of 378.27 g/mol. Its IUPAC name is 1,1,1,3,3,3-hexafluoropropan-2-yl 2-[hydroxy(naphthalen-1-yl)methyl]prop-2-enoate.

Molecular Properties

Compound Name1,1,1,3,3,3-hexafluoropropan-2-yl 2-[hydroxy(naphthalen-1-yl)methyl]prop-2-enoate
PubChem CID101382866
Molecular FormulaC17H12F6O3
Molecular Weight378.27 g/mol
Exact Mass378.07
IUPAC Name1,1,1,3,3,3-hexafluoropropan-2-yl 2-[hydroxy(naphthalen-1-yl)methyl]prop-2-enoate
SMILESC=C(C(=O)OC(C(F)(F)F)C(F)(F)F)C(O)c1cccc2ccccc12
InChIInChI=1S/C17H12F6O3/c1-9(14(25)26-15(16(18,19)20)17(21,22)23)13(24)12-8-4-6-10-5-2-3-7-11(10)12/h2-8,13,15,24H,1H2
InChIKeyPGLOYHOTAGIALG-UHFFFAOYSA-N
XLogP4.47
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.27
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl (2R)-2-hydroxy-2-naphthalen-1-ylacetate
CID 174374928
(1S,2S)-1,2-dinaphthalen-1-ylethane-1,2-diol
CID 10470897
methyl (3R,4S)-4-hydroxy-2-methylidene-3-naphthalen-1-yl-4-phenylbutanoate
CID 164516866
1,1,1,3,3,3-hexafluoropropan-2-yl (3S,4S,5S)-3-hydroxy-4-methyl-2-methylidene-5-phenyl-5-triethylsilyloxypentanoate
CID 132570553
1,1,1,3,3,3-hexafluoropropan-2-yl (3R,4S,5S)-3-hydroxy-4-methyl-2-methylidene-5-phenyl-5-triethylsilyloxypentanoate
CID 132570554
dinaphthalen-1-ylmethyl (2R)-2-(4-tert-butylphenyl)-2-fluoropropanoate
CID 102204034
ethyl 2-[(2-fluorophenyl)-hydroxymethyl]prop-2-enoate
CID 11127932
propan-2-yl 2-amino-2-naphthalen-1-ylacetate
CID 139951095
(1S,3S)-3-amino-4,4,4-trifluoro-1-naphthalen-1-ylbutan-1-ol
CID 171237294
3-naphthalen-1-yl-3-[(2,2,2-trifluoroacetyl)amino]propanoic acid
CID 3764471
[(1R)-1-naphthalen-1-ylethyl] acetate
CID 13082477
methyl 2-hydroxy-3-naphthalen-1-ylbutanoate
CID 66289635

Frequently Asked Questions

What is the IUPAC name of 1,1,1,3,3,3-hexafluoropropan-2-yl 2-[hydroxy(naphthalen-1-yl)methyl]prop-2-enoate?
The IUPAC name of 1,1,1,3,3,3-hexafluoropropan-2-yl 2-[hydroxy(naphthalen-1-yl)methyl]prop-2-enoate (CID 101382866) is 1,1,1,3,3,3-hexafluoropropan-2-yl 2-[hydroxy(naphthalen-1-yl)methyl]prop-2-enoate.
What is the SMILES notation for 1,1,1,3,3,3-hexafluoropropan-2-yl 2-[hydroxy(naphthalen-1-yl)methyl]prop-2-enoate?
The canonical SMILES for 1,1,1,3,3,3-hexafluoropropan-2-yl 2-[hydroxy(naphthalen-1-yl)methyl]prop-2-enoate is C=C(C(=O)OC(C(F)(F)F)C(F)(F)F)C(O)c1cccc2ccccc12.
What is the InChIKey of 1,1,1,3,3,3-hexafluoropropan-2-yl 2-[hydroxy(naphthalen-1-yl)methyl]prop-2-enoate?
The InChIKey is PGLOYHOTAGIALG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12F6O3/c1-9(14(25)26-15(16(18,19)20)17(21,22)23)13(24)12-8-4-6-10-5-2-3-7-11(10)12/h2-8,13,15,24H,1H2.
What are the key properties of 1,1,1,3,3,3-hexafluoropropan-2-yl 2-[hydroxy(naphthalen-1-yl)methyl]prop-2-enoate?
1,1,1,3,3,3-hexafluoropropan-2-yl 2-[hydroxy(naphthalen-1-yl)methyl]prop-2-enoate has a molecular weight of 378.27 g/mol, XLogP of 4.47, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1,3,3,3-hexafluoropropan-2-yl 2-[hydroxy(naphthalen-1-yl)methyl]prop-2-enoate is sourced from PubChem (CID 101382866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).