[1,1,1-trifluoro-3-[(4-methoxyphenyl)methoxy]propan-2-yl] hydrogen carbonate

C12H13F3O5 — CID 126505922

IUPAC[1,1,1-trifluoro-3-[(4-methoxyphenyl)methoxy]propan-2-yl] hydrogen carbonate
SMILESCOc1ccc(COCC(OC(=O)O)C(F)(F)F)cc1
InChIInChI=1S/C12H13F3O5/c1-18-9-4-2-8(3-5-9)6-19-7-10(12(13,14)15)20-11(16)17/h2-5,10H,6-7H2,1H3,(H,16,17)
InChIKeyOXWBDYMNOHSCMI-UHFFFAOYSA-N
MW294.23 g/mol
LogP2.84
Rot. Bonds6

About [1,1,1-trifluoro-3-[(4-methoxyphenyl)methoxy]propan-2-yl] hydrogen carbonate

[1,1,1-trifluoro-3-[(4-methoxyphenyl)methoxy]propan-2-yl] hydrogen carbonate (PubChem CID 126505922) has the molecular formula C12H13F3O5 and a molecular weight of 294.23 g/mol. Its IUPAC name is [1,1,1-trifluoro-3-[(4-methoxyphenyl)methoxy]propan-2-yl] hydrogen carbonate.

Molecular Properties

Compound Name[1,1,1-trifluoro-3-[(4-methoxyphenyl)methoxy]propan-2-yl] hydrogen carbonate
PubChem CID126505922
Molecular FormulaC12H13F3O5
Molecular Weight294.23 g/mol
Exact Mass294.07
IUPAC Name[1,1,1-trifluoro-3-[(4-methoxyphenyl)methoxy]propan-2-yl] hydrogen carbonate
SMILESCOc1ccc(COCC(OC(=O)O)C(F)(F)F)cc1
InChIInChI=1S/C12H13F3O5/c1-18-9-4-2-8(3-5-9)6-19-7-10(12(13,14)15)20-11(16)17/h2-5,10H,6-7H2,1H3,(H,16,17)
InChIKeyOXWBDYMNOHSCMI-UHFFFAOYSA-N
XLogP2.84
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.23
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

bis[1,1,1-trifluoro-3-[(4-methoxyphenyl)methoxy]propan-2-yl] carbonate
CID 134305238
[(2R)-1,1,1-trifluoro-3-[(4-methoxyphenyl)methoxy]propan-2-yl] N-butylcarbamate
CID 135251199
[(2R)-1,1,1-trifluoro-3-[(4-methoxyphenyl)methoxy]propan-2-yl] 2-bromo-7-azaspiro[3.5]nonane-7-carboxylate
CID 135237420
[1,1,1-trifluoro-3-[(4-methoxyphenyl)methoxy]propan-2-yl] 2,8-diazaspiro[4.5]decane-8-carboxylate
CID 126506289
[1,1,1-trifluoro-3-[(4-methoxyphenyl)methoxy]propan-2-yl] 2-bromo-1-azaspiro[3.5]nonane-7-carboxylate
CID 135242258
[(2R)-1,1,1-trifluoro-3-[(4-methoxyphenyl)methoxy]propan-2-yl] 3-oxo-1-oxa-8-azaspiro[4.5]decane-8-carboxylate
CID 135237235
2,2-difluoro-4-[(4-methoxyphenyl)methoxy]-3-[(4-methoxyphenyl)methoxymethyl]butan-1-ol
CID 102218533
[(2R)-1,1,1-trifluoro-3-[(4-methoxyphenyl)methoxy]propan-2-yl] (3R)-3-(methylamino)-1-oxa-8-azaspiro[4.5]decane-8-carboxylate
CID 126502893
[1,1,1-trifluoro-3-[(4-methoxyphenyl)methoxy]propan-2-yl] 4-(benzenesulfonyl)-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylate
CID 126506496
[1,1,1-trifluoro-3-[(4-methoxyphenyl)methoxy]propan-2-yl] 3-benzamido-1-oxa-8-azaspiro[4.5]decane-8-carboxylate
CID 126506296
1-[(4-methoxyphenyl)methoxy]-2-methylpentan-3-one
CID 58822506
[(2R)-1,1,1-trifluoro-3-[(4-methoxyphenyl)methoxy]propan-2-yl] 2-(5-fluoro-2-pyridinyl)-7-azaspiro[3.5]nonane-7-carboxylate
CID 135237395

Frequently Asked Questions

What is the IUPAC name of [1,1,1-trifluoro-3-[(4-methoxyphenyl)methoxy]propan-2-yl] hydrogen carbonate?
The IUPAC name of [1,1,1-trifluoro-3-[(4-methoxyphenyl)methoxy]propan-2-yl] hydrogen carbonate (CID 126505922) is [1,1,1-trifluoro-3-[(4-methoxyphenyl)methoxy]propan-2-yl] hydrogen carbonate.
What is the SMILES notation for [1,1,1-trifluoro-3-[(4-methoxyphenyl)methoxy]propan-2-yl] hydrogen carbonate?
The canonical SMILES for [1,1,1-trifluoro-3-[(4-methoxyphenyl)methoxy]propan-2-yl] hydrogen carbonate is COc1ccc(COCC(OC(=O)O)C(F)(F)F)cc1.
What is the InChIKey of [1,1,1-trifluoro-3-[(4-methoxyphenyl)methoxy]propan-2-yl] hydrogen carbonate?
The InChIKey is OXWBDYMNOHSCMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F3O5/c1-18-9-4-2-8(3-5-9)6-19-7-10(12(13,14)15)20-11(16)17/h2-5,10H,6-7H2,1H3,(H,16,17).
What are the key properties of [1,1,1-trifluoro-3-[(4-methoxyphenyl)methoxy]propan-2-yl] hydrogen carbonate?
[1,1,1-trifluoro-3-[(4-methoxyphenyl)methoxy]propan-2-yl] hydrogen carbonate has a molecular weight of 294.23 g/mol, XLogP of 2.84, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1,1,1-trifluoro-3-[(4-methoxyphenyl)methoxy]propan-2-yl] hydrogen carbonate is sourced from PubChem (CID 126505922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).