[10-(1,1,1-trifluoro-2-hydroxypropan-2-yl)anthracen-9-yl]methyl prop-2-enoate

C21H17F3O3 — CID 89408495

IUPAC[10-(1,1,1-trifluoro-2-hydroxypropan-2-yl)anthracen-9-yl]methyl prop-2-enoate
SMILESC=CC(=O)OCc1c2ccccc2c(C(C)(O)C(F)(F)F)c2ccccc12
InChIInChI=1S/C21H17F3O3/c1-3-18(25)27-12-17-13-8-4-6-10-15(13)19(20(2,26)21(22,23)24)16-11-7-5-9-14(16)17/h3-11,26H,1,12H2,2H3
InChIKeyKYMLIUUUXLYECK-UHFFFAOYSA-N
MW374.36 g/mol
LogP4.99
Rot. Bonds4

About [10-(1,1,1-trifluoro-2-hydroxypropan-2-yl)anthracen-9-yl]methyl prop-2-enoate

[10-(1,1,1-trifluoro-2-hydroxypropan-2-yl)anthracen-9-yl]methyl prop-2-enoate (PubChem CID 89408495) has the molecular formula C21H17F3O3 and a molecular weight of 374.36 g/mol. Its IUPAC name is [10-(1,1,1-trifluoro-2-hydroxypropan-2-yl)anthracen-9-yl]methyl prop-2-enoate.

Molecular Properties

Compound Name[10-(1,1,1-trifluoro-2-hydroxypropan-2-yl)anthracen-9-yl]methyl prop-2-enoate
PubChem CID89408495
Molecular FormulaC21H17F3O3
Molecular Weight374.36 g/mol
Exact Mass374.11
IUPAC Name[10-(1,1,1-trifluoro-2-hydroxypropan-2-yl)anthracen-9-yl]methyl prop-2-enoate
SMILESC=CC(=O)OCc1c2ccccc2c(C(C)(O)C(F)(F)F)c2ccccc12
InChIInChI=1S/C21H17F3O3/c1-3-18(25)27-12-17-13-8-4-6-10-15(13)19(20(2,26)21(22,23)24)16-11-7-5-9-14(16)17/h3-11,26H,1,12H2,2H3
InChIKeyKYMLIUUUXLYECK-UHFFFAOYSA-N
XLogP4.99
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.36
LogP ≤ 54.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

(2-methyl-2-phenylpropyl) prop-2-enoate
CID 141318899
(3,3,3-trifluoro-2-hydroxy-2-methylpropyl) prop-2-enoate
CID 58173753
2-anthracen-9-yl-1,1,1-trifluoropropan-2-ol
CID 18185588
(2-fluorophenyl)methyl prop-2-enoate
CID 66714923
(2,3,6-trifluorophenyl)methyl prop-2-enoate
CID 102015327
anthracen-9-ylmethyl 2,2-difluoropropanoate
CID 58226293
[2-(aminomethyl)phenyl]methyl prop-2-enoate
CID 174585354
benzyl prop-2-enoate;ethyl(trimethoxy)silane
CID 174910420
[4-[[4-[difluoro-[4-(prop-2-enoyloxymethyl)naphthalen-1-yl]methoxy]-3-methylphenoxy]-difluoromethyl]naphthalen-1-yl]methyl prop-2-enoate
CID 58480264
benzyl prop-2-enoate;but-2-enedioic acid
CID 70273802
(4-tert-butyl-3-hydroxy-2,6-dimethylphenyl)methyl prop-2-enoate
CID 87674827
1-hydroxy-4-(2-prop-2-enoyloxyethyl)naphthalene-2,3-dicarboxylic acid;propyl prop-2-enoate
CID 67704213

Frequently Asked Questions

What is the IUPAC name of [10-(1,1,1-trifluoro-2-hydroxypropan-2-yl)anthracen-9-yl]methyl prop-2-enoate?
The IUPAC name of [10-(1,1,1-trifluoro-2-hydroxypropan-2-yl)anthracen-9-yl]methyl prop-2-enoate (CID 89408495) is [10-(1,1,1-trifluoro-2-hydroxypropan-2-yl)anthracen-9-yl]methyl prop-2-enoate.
What is the SMILES notation for [10-(1,1,1-trifluoro-2-hydroxypropan-2-yl)anthracen-9-yl]methyl prop-2-enoate?
The canonical SMILES for [10-(1,1,1-trifluoro-2-hydroxypropan-2-yl)anthracen-9-yl]methyl prop-2-enoate is C=CC(=O)OCc1c2ccccc2c(C(C)(O)C(F)(F)F)c2ccccc12.
What is the InChIKey of [10-(1,1,1-trifluoro-2-hydroxypropan-2-yl)anthracen-9-yl]methyl prop-2-enoate?
The InChIKey is KYMLIUUUXLYECK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17F3O3/c1-3-18(25)27-12-17-13-8-4-6-10-15(13)19(20(2,26)21(22,23)24)16-11-7-5-9-14(16)17/h3-11,26H,1,12H2,2H3.
What are the key properties of [10-(1,1,1-trifluoro-2-hydroxypropan-2-yl)anthracen-9-yl]methyl prop-2-enoate?
[10-(1,1,1-trifluoro-2-hydroxypropan-2-yl)anthracen-9-yl]methyl prop-2-enoate has a molecular weight of 374.36 g/mol, XLogP of 4.99, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [10-(1,1,1-trifluoro-2-hydroxypropan-2-yl)anthracen-9-yl]methyl prop-2-enoate is sourced from PubChem (CID 89408495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).