butyl 3,3,3-trifluoro-2-propoxypropanoate

C10H17F3O3 — CID 22913450

IUPACbutyl 3,3,3-trifluoro-2-propoxypropanoate
SMILESCCCCOC(=O)C(OCCC)C(F)(F)F
InChIInChI=1S/C10H17F3O3/c1-3-5-7-16-9(14)8(10(11,12)13)15-6-4-2/h8H,3-7H2,1-2H3
InChIKeyFMYDHAKDCRMWJF-UHFFFAOYSA-N
MW242.24 g/mol
LogP2.69
Rot. Bonds7

About butyl 3,3,3-trifluoro-2-propoxypropanoate

butyl 3,3,3-trifluoro-2-propoxypropanoate (PubChem CID 22913450) has the molecular formula C10H17F3O3 and a molecular weight of 242.24 g/mol. Its IUPAC name is butyl 3,3,3-trifluoro-2-propoxypropanoate.

Molecular Properties

Compound Namebutyl 3,3,3-trifluoro-2-propoxypropanoate
PubChem CID22913450
Molecular FormulaC10H17F3O3
Molecular Weight242.24 g/mol
Exact Mass242.11
IUPAC Namebutyl 3,3,3-trifluoro-2-propoxypropanoate
SMILESCCCCOC(=O)C(OCCC)C(F)(F)F
InChIInChI=1S/C10H17F3O3/c1-3-5-7-16-9(14)8(10(11,12)13)15-6-4-2/h8H,3-7H2,1-2H3
InChIKeyFMYDHAKDCRMWJF-UHFFFAOYSA-N
XLogP2.69
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.24
LogP ≤ 52.69
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

butyl 3,3,3-trifluoro-2-hexoxypropanoate
CID 22913455
butyl 2,2-dipropoxyacetate
CID 139936531
3,3,3-trifluoro-2-hexoxypropanoic acid
CID 22913377
butyl 2-(trifluoromethyl)octanoate
CID 87943129
ethyl (2S)-2-[butoxy(methyl)phosphoryl]oxy-3,3,3-trifluoropropanoate
CID 11864759
propyl 3,4,4,4-tetrafluoro-2-propoxybutanoate
CID 23234668
ethyl 3,3,3-trifluoro-2-methoxypropanoate
CID 22913356
3-O,3-O-dibutyl 1-O,1-O-dipropyl propane-1,1,3,3-tetracarboxylate
CID 141234628
1-O-butyl 3-O-propyl 2-ethylpropanedioate
CID 175092181
butyl (3R)-3-amino-4,4,4-trifluoro-2,2-dimethylbutanoate
CID 151232274
butyl N-[(1S)-2,2,2-trifluoro-1-hydroxyethyl]carbamate
CID 163133686
propyl 2-(trifluoromethyl)nonanoate
CID 87943473

Frequently Asked Questions

What is the IUPAC name of butyl 3,3,3-trifluoro-2-propoxypropanoate?
The IUPAC name of butyl 3,3,3-trifluoro-2-propoxypropanoate (CID 22913450) is butyl 3,3,3-trifluoro-2-propoxypropanoate.
What is the SMILES notation for butyl 3,3,3-trifluoro-2-propoxypropanoate?
The canonical SMILES for butyl 3,3,3-trifluoro-2-propoxypropanoate is CCCCOC(=O)C(OCCC)C(F)(F)F.
What is the InChIKey of butyl 3,3,3-trifluoro-2-propoxypropanoate?
The InChIKey is FMYDHAKDCRMWJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17F3O3/c1-3-5-7-16-9(14)8(10(11,12)13)15-6-4-2/h8H,3-7H2,1-2H3.
What are the key properties of butyl 3,3,3-trifluoro-2-propoxypropanoate?
butyl 3,3,3-trifluoro-2-propoxypropanoate has a molecular weight of 242.24 g/mol, XLogP of 2.69, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 3,3,3-trifluoro-2-propoxypropanoate is sourced from PubChem (CID 22913450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).