propan-2-yl 2-(3,3,3-trifluoropropoxy)acetate

C8H13F3O3 — CID 82953795

IUPACpropan-2-yl 2-(3,3,3-trifluoropropoxy)acetate
SMILESCC(C)OC(=O)COCCC(F)(F)F
InChIInChI=1S/C8H13F3O3/c1-6(2)14-7(12)5-13-4-3-8(9,10)11/h6H,3-5H2,1-2H3
InChIKeyQUOSBQZJGOWUKV-UHFFFAOYSA-N
MW214.18 g/mol
LogP1.91
Rot. Bonds5

About propan-2-yl 2-(3,3,3-trifluoropropoxy)acetate

propan-2-yl 2-(3,3,3-trifluoropropoxy)acetate (PubChem CID 82953795) has the molecular formula C8H13F3O3 and a molecular weight of 214.18 g/mol. Its IUPAC name is propan-2-yl 2-(3,3,3-trifluoropropoxy)acetate.

Molecular Properties

Compound Namepropan-2-yl 2-(3,3,3-trifluoropropoxy)acetate
PubChem CID82953795
Molecular FormulaC8H13F3O3
Molecular Weight214.18 g/mol
Exact Mass214.08
IUPAC Namepropan-2-yl 2-(3,3,3-trifluoropropoxy)acetate
SMILESCC(C)OC(=O)COCCC(F)(F)F
InChIInChI=1S/C8H13F3O3/c1-6(2)14-7(12)5-13-4-3-8(9,10)11/h6H,3-5H2,1-2H3
InChIKeyQUOSBQZJGOWUKV-UHFFFAOYSA-N
XLogP1.91
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.18
LogP ≤ 51.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

propan-2-yl 2-[2-(2-hydroxyethoxy)ethoxy]acetate
CID 21252463
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propan-2-yl 2-(2-methylprop-2-enoxy)acetate
CID 15892945
dipropan-2-yl 2-(3,3,3-trifluoropropyl)propanedioate
CID 113360241
propan-2-yl (3R)-4,4,4-trifluoro-3-methylbutanoate
CID 158265536
2-(3,3,3-trifluoropropoxy)ethanethioamide
CID 82956456
propan-2-yl 2-[(2R)-2-(dihydroxyamino)oxypropoxy]acetate
CID 89005640
propan-2-yl 2-[2-(dihydroxyamino)oxypropoxy]acetate
CID 89005644
(2S)-2-(3,3,3-trifluoropropoxy)propanoic acid
CID 104876409
propan-2-yl 3-azido-3,3-difluoropropanoate
CID 14616846
2-(3,3,3-trifluoropropoxy)ethyl 2-methylprop-2-enoate
CID 121324189

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-(3,3,3-trifluoropropoxy)acetate?
The IUPAC name of propan-2-yl 2-(3,3,3-trifluoropropoxy)acetate (CID 82953795) is propan-2-yl 2-(3,3,3-trifluoropropoxy)acetate.
What is the SMILES notation for propan-2-yl 2-(3,3,3-trifluoropropoxy)acetate?
The canonical SMILES for propan-2-yl 2-(3,3,3-trifluoropropoxy)acetate is CC(C)OC(=O)COCCC(F)(F)F.
What is the InChIKey of propan-2-yl 2-(3,3,3-trifluoropropoxy)acetate?
The InChIKey is QUOSBQZJGOWUKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13F3O3/c1-6(2)14-7(12)5-13-4-3-8(9,10)11/h6H,3-5H2,1-2H3.
What are the key properties of propan-2-yl 2-(3,3,3-trifluoropropoxy)acetate?
propan-2-yl 2-(3,3,3-trifluoropropoxy)acetate has a molecular weight of 214.18 g/mol, XLogP of 1.91, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-(3,3,3-trifluoropropoxy)acetate is sourced from PubChem (CID 82953795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).