methanediol;2-(oxolan-2-yl)propan-2-yl 2,2,2-trifluoroacetate

C10H17F3O5 — CID 156747447

IUPACmethanediol;2-(oxolan-2-yl)propan-2-yl 2,2,2-trifluoroacetate
SMILESCC(C)(OC(=O)C(F)(F)F)C1CCCO1.OCO
InChIInChI=1S/C9H13F3O3.CH4O2/c1-8(2,6-4-3-5-14-6)15-7(13)9(10,11)12;2-1-3/h6H,3-5H2,1-2H3;2-3H,1H2
InChIKeyWQVQHVZAKSQWPE-UHFFFAOYSA-N
MW274.24 g/mol
LogP0.98
Rot. Bonds2

About methanediol;2-(oxolan-2-yl)propan-2-yl 2,2,2-trifluoroacetate

methanediol;2-(oxolan-2-yl)propan-2-yl 2,2,2-trifluoroacetate (PubChem CID 156747447) has the molecular formula C10H17F3O5 and a molecular weight of 274.24 g/mol. Its IUPAC name is methanediol;2-(oxolan-2-yl)propan-2-yl 2,2,2-trifluoroacetate.

Molecular Properties

Compound Namemethanediol;2-(oxolan-2-yl)propan-2-yl 2,2,2-trifluoroacetate
PubChem CID156747447
Molecular FormulaC10H17F3O5
Molecular Weight274.24 g/mol
Exact Mass274.10
IUPAC Namemethanediol;2-(oxolan-2-yl)propan-2-yl 2,2,2-trifluoroacetate
SMILESCC(C)(OC(=O)C(F)(F)F)C1CCCO1.OCO
InChIInChI=1S/C9H13F3O3.CH4O2/c1-8(2,6-4-3-5-14-6)15-7(13)9(10,11)12;2-1-3/h6H,3-5H2,1-2H3;2-3H,1H2
InChIKeyWQVQHVZAKSQWPE-UHFFFAOYSA-N
XLogP0.98
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.24
LogP ≤ 50.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

O-[2-(oxolan-2-yl)propan-2-yl]hydroxylamine
CID 117104720
2-methyl-2-[(2S)-oxolan-2-yl]propanoic acid
CID 129368356
2,2-difluoro-2-[(2S)-oxolan-2-yl]acetic acid
CID 99640388
3-[difluoro(oxolan-2-yl)methoxy]-1,1,1,3,4,4,4-heptafluorobutan-2-one
CID 59741487
(1-cyclopropyl-2-methylpropan-2-yl) 2,2,2-trifluoroacetate
CID 149076499
oxolan-2-yl 3,3,3-trifluoro-2,2-dimethylpropanoate
CID 90142707
(2R)-2-[(2S)-oxolan-2-yl]butan-2-ol
CID 10012031
2,2,4,4-tetramethyl-3-(oxolan-2-yl)pentan-3-ol
CID 551403
1,1-difluoro-N,N-dimethyl-1-(oxolan-2-yl)methanamine
CID 57486602
oxan-2-ylmethyl 2-amino-3,3,3-trifluoro-2-methylpropanoate
CID 79799046
methyl 2-methyl-2-[[(2S)-oxolan-2-yl]methylamino]propanoate
CID 30030904
2-[(2R,5S)-5-[(4-chlorophenyl)methyl]morpholin-2-yl]propan-2-yl 2,2,2-trifluoroacetate
CID 126641966

Frequently Asked Questions

What is the IUPAC name of methanediol;2-(oxolan-2-yl)propan-2-yl 2,2,2-trifluoroacetate?
The IUPAC name of methanediol;2-(oxolan-2-yl)propan-2-yl 2,2,2-trifluoroacetate (CID 156747447) is methanediol;2-(oxolan-2-yl)propan-2-yl 2,2,2-trifluoroacetate.
What is the SMILES notation for methanediol;2-(oxolan-2-yl)propan-2-yl 2,2,2-trifluoroacetate?
The canonical SMILES for methanediol;2-(oxolan-2-yl)propan-2-yl 2,2,2-trifluoroacetate is CC(C)(OC(=O)C(F)(F)F)C1CCCO1.OCO.
What is the InChIKey of methanediol;2-(oxolan-2-yl)propan-2-yl 2,2,2-trifluoroacetate?
The InChIKey is WQVQHVZAKSQWPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13F3O3.CH4O2/c1-8(2,6-4-3-5-14-6)15-7(13)9(10,11)12;2-1-3/h6H,3-5H2,1-2H3;2-3H,1H2.
What are the key properties of methanediol;2-(oxolan-2-yl)propan-2-yl 2,2,2-trifluoroacetate?
methanediol;2-(oxolan-2-yl)propan-2-yl 2,2,2-trifluoroacetate has a molecular weight of 274.24 g/mol, XLogP of 0.98, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methanediol;2-(oxolan-2-yl)propan-2-yl 2,2,2-trifluoroacetate is sourced from PubChem (CID 156747447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).