(2,2,2-trifluoro-1-phenylethyl) hydrogen carbonate

C9H7F3O3 — CID 90981293

IUPAC(2,2,2-trifluoro-1-phenylethyl) hydrogen carbonate
SMILESO=C(O)OC(c1ccccc1)C(F)(F)F
InChIInChI=1S/C9H7F3O3/c10-9(11,12)7(15-8(13)14)6-4-2-1-3-5-6/h1-5,7H,(H,13,14)
InChIKeyNXLUWBFXOPMZNI-UHFFFAOYSA-N
MW220.15 g/mol
LogP2.98
Rot. Bonds2

About (2,2,2-trifluoro-1-phenylethyl) hydrogen carbonate

(2,2,2-trifluoro-1-phenylethyl) hydrogen carbonate (PubChem CID 90981293) has the molecular formula C9H7F3O3 and a molecular weight of 220.15 g/mol. Its IUPAC name is (2,2,2-trifluoro-1-phenylethyl) hydrogen carbonate.

Molecular Properties

Compound Name(2,2,2-trifluoro-1-phenylethyl) hydrogen carbonate
PubChem CID90981293
Molecular FormulaC9H7F3O3
Molecular Weight220.15 g/mol
Exact Mass220.03
IUPAC Name(2,2,2-trifluoro-1-phenylethyl) hydrogen carbonate
SMILESO=C(O)OC(c1ccccc1)C(F)(F)F
InChIInChI=1S/C9H7F3O3/c10-9(11,12)7(15-8(13)14)6-4-2-1-3-5-6/h1-5,7H,(H,13,14)
InChIKeyNXLUWBFXOPMZNI-UHFFFAOYSA-N
XLogP2.98
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.15
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

bis(2,2,2-trifluoro-1-phenylethyl) benzene-1,4-dicarboxylate
CID 91741868
[(1R)-2,2,2-trifluoro-1-phenylethyl] 2-chloroacetate
CID 14113255
2-(2,2,2-trifluoro-1-phenylethoxy)acetic acid
CID 2833951
[1-(4-bromophenyl)-2,2,2-trifluoroethyl] benzoate
CID 131870725
[(1R)-2,2,2-trifluoro-1-phenylethyl] hypoiodite
CID 90048095
(2,2,2-trifluoro-1-methoxyethyl)benzene
CID 15275027
trimethyl-(2,2,2-trifluoro-1-phenylethoxy)silane
CID 11218868
1-O-propyl 4-O-(2,2,2-trifluoro-1-phenylethyl) benzene-1,4-dicarboxylate
CID 91730810
2-(2,2,2-trifluoro-1-phenylethoxy)pentanoic acid
CID 57287807
bis(2,2-dimethyl-1-phenylpropyl) carbonate
CID 139502993
(2,2-diphenylacetyl) 2,2,2-trifluoroacetate
CID 90806086
[2,2,2-trifluoro-1-[S-hydroxy-N-(trifluoromethylsulfonyl)sulfonimidoyl]oxyethyl]benzene
CID 20705391

Frequently Asked Questions

What is the IUPAC name of (2,2,2-trifluoro-1-phenylethyl) hydrogen carbonate?
The IUPAC name of (2,2,2-trifluoro-1-phenylethyl) hydrogen carbonate (CID 90981293) is (2,2,2-trifluoro-1-phenylethyl) hydrogen carbonate.
What is the SMILES notation for (2,2,2-trifluoro-1-phenylethyl) hydrogen carbonate?
The canonical SMILES for (2,2,2-trifluoro-1-phenylethyl) hydrogen carbonate is O=C(O)OC(c1ccccc1)C(F)(F)F.
What is the InChIKey of (2,2,2-trifluoro-1-phenylethyl) hydrogen carbonate?
The InChIKey is NXLUWBFXOPMZNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7F3O3/c10-9(11,12)7(15-8(13)14)6-4-2-1-3-5-6/h1-5,7H,(H,13,14).
What are the key properties of (2,2,2-trifluoro-1-phenylethyl) hydrogen carbonate?
(2,2,2-trifluoro-1-phenylethyl) hydrogen carbonate has a molecular weight of 220.15 g/mol, XLogP of 2.98, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2,2,2-trifluoro-1-phenylethyl) hydrogen carbonate is sourced from PubChem (CID 90981293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).