[1,1,1,3,3,3-hexafluoro-2-(trifluoromethoxy)propan-2-yl] carbonofluoridate

C5F10O3 — CID 172810200

IUPAC[1,1,1,3,3,3-hexafluoro-2-(trifluoromethoxy)propan-2-yl] carbonofluoridate
SMILESO=C(F)OC(OC(F)(F)F)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C5F10O3/c6-1(16)17-2(3(7,8)9,4(10,11)12)18-5(13,14)15
InChIKeySBLKHTJXNYCYDI-UHFFFAOYSA-N
MW298.03 g/mol
LogP3.45
Rot. Bonds2

About [1,1,1,3,3,3-hexafluoro-2-(trifluoromethoxy)propan-2-yl] carbonofluoridate

[1,1,1,3,3,3-hexafluoro-2-(trifluoromethoxy)propan-2-yl] carbonofluoridate (PubChem CID 172810200) has the molecular formula C5F10O3 and a molecular weight of 298.03 g/mol. Its IUPAC name is [1,1,1,3,3,3-hexafluoro-2-(trifluoromethoxy)propan-2-yl] carbonofluoridate.

Molecular Properties

Compound Name[1,1,1,3,3,3-hexafluoro-2-(trifluoromethoxy)propan-2-yl] carbonofluoridate
PubChem CID172810200
Molecular FormulaC5F10O3
Molecular Weight298.03 g/mol
Exact Mass297.97
IUPAC Name[1,1,1,3,3,3-hexafluoro-2-(trifluoromethoxy)propan-2-yl] carbonofluoridate
SMILESO=C(F)OC(OC(F)(F)F)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C5F10O3/c6-1(16)17-2(3(7,8)9,4(10,11)12)18-5(13,14)15
InChIKeySBLKHTJXNYCYDI-UHFFFAOYSA-N
XLogP3.45
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.03
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

trifluoromethyl carbonofluoridate
CID 541789
(2-chloro-1,1,1,3,3,3-hexafluoropropan-2-yl) carbonofluoridate
CID 154335503
[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl] carbonofluoridate
CID 87267388
bis(trifluoromethyl) oxalate
CID 71350742
[(2S)-2,3,3,3-tetrafluoro-2-(trifluoromethoxy)propanoyl] (2S)-2,3,3,3-tetrafluoro-2-(trifluoromethoxy)propaneperoxoate
CID 129405214
bis(trifluoromethyl) oxalate;boric acid
CID 174985556
bis(trifluoromethyl) carbonate
CID 21263525
azane;2,2-difluoro-2-[1,1,2,2-tetrafluoro-2-(trifluoromethoxy)ethoxy]acetic acid
CID 175001633
[[[difluoro(trifluoro(113C)methylperoxy)methyl]peroxy-difluoromethyl]peroxy-difluoromethoxy] carbonofluoridate
CID 101039884
2,2-difluoro-2-[1,1,2,2,3,3-hexafluoro-3-(trifluoromethoxy)propoxy]acetyl fluoride
CID 175723871
1-[difluoro(trifluoromethoxy)methoxy]-1,2,2-trifluoroethene
CID 71405026
4,5,5,5-tetrafluoro-4-(trifluoromethoxy)pentan-2-one
CID 2776783

Frequently Asked Questions

What is the IUPAC name of [1,1,1,3,3,3-hexafluoro-2-(trifluoromethoxy)propan-2-yl] carbonofluoridate?
The IUPAC name of [1,1,1,3,3,3-hexafluoro-2-(trifluoromethoxy)propan-2-yl] carbonofluoridate (CID 172810200) is [1,1,1,3,3,3-hexafluoro-2-(trifluoromethoxy)propan-2-yl] carbonofluoridate.
What is the SMILES notation for [1,1,1,3,3,3-hexafluoro-2-(trifluoromethoxy)propan-2-yl] carbonofluoridate?
The canonical SMILES for [1,1,1,3,3,3-hexafluoro-2-(trifluoromethoxy)propan-2-yl] carbonofluoridate is O=C(F)OC(OC(F)(F)F)(C(F)(F)F)C(F)(F)F.
What is the InChIKey of [1,1,1,3,3,3-hexafluoro-2-(trifluoromethoxy)propan-2-yl] carbonofluoridate?
The InChIKey is SBLKHTJXNYCYDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C5F10O3/c6-1(16)17-2(3(7,8)9,4(10,11)12)18-5(13,14)15.
What are the key properties of [1,1,1,3,3,3-hexafluoro-2-(trifluoromethoxy)propan-2-yl] carbonofluoridate?
[1,1,1,3,3,3-hexafluoro-2-(trifluoromethoxy)propan-2-yl] carbonofluoridate has a molecular weight of 298.03 g/mol, XLogP of 3.45, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1,1,1,3,3,3-hexafluoro-2-(trifluoromethoxy)propan-2-yl] carbonofluoridate is sourced from PubChem (CID 172810200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).