methyl 3-(1,1,1-trifluoropropan-2-yloxy)propanoate

C7H11F3O3 — CID 66275187

IUPACmethyl 3-(1,1,1-trifluoropropan-2-yloxy)propanoate
SMILESCOC(=O)CCOC(C)C(F)(F)F
InChIInChI=1S/C7H11F3O3/c1-5(7(8,9)10)13-4-3-6(11)12-2/h5H,3-4H2,1-2H3
InChIKeyPEGRSIPHROASTE-UHFFFAOYSA-N
MW200.16 g/mol
LogP1.52
Rot. Bonds4

About methyl 3-(1,1,1-trifluoropropan-2-yloxy)propanoate

methyl 3-(1,1,1-trifluoropropan-2-yloxy)propanoate (PubChem CID 66275187) has the molecular formula C7H11F3O3 and a molecular weight of 200.16 g/mol. Its IUPAC name is methyl 3-(1,1,1-trifluoropropan-2-yloxy)propanoate.

Molecular Properties

Compound Namemethyl 3-(1,1,1-trifluoropropan-2-yloxy)propanoate
PubChem CID66275187
Molecular FormulaC7H11F3O3
Molecular Weight200.16 g/mol
Exact Mass200.07
IUPAC Namemethyl 3-(1,1,1-trifluoropropan-2-yloxy)propanoate
SMILESCOC(=O)CCOC(C)C(F)(F)F
InChIInChI=1S/C7H11F3O3/c1-5(7(8,9)10)13-4-3-6(11)12-2/h5H,3-4H2,1-2H3
InChIKeyPEGRSIPHROASTE-UHFFFAOYSA-N
XLogP1.52
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.16
LogP ≤ 51.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-(1,1,1-trifluoropropan-2-yloxy)propanoic acid
CID 65439316
methyl 3-propan-2-yloxypropanoate
CID 18469515
methyl 5,5,5-trifluoro-4-methylpentanoate
CID 154460395
methyl 4,4-difluoro-6-methylheptanoate
CID 59459061
methyl 3-[difluoro(iodo)methoxy]propanoate
CID 126547468
N-[4-(aminomethyl)phenyl]-3-(1,1,1-trifluoropropan-2-yloxy)propanamide
CID 66277586
methyl (2S)-3-amino-2-(3-methoxy-3-oxopropoxy)propanoate
CID 118253843
methyl 2-(ethylamino)-2-methyl-5-(1,1,1-trifluoropropan-2-yloxy)pentanoate
CID 66275923
N-(2-amino-4-methoxyphenyl)-3-(1,1,1-trifluoropropan-2-yloxy)propanamide
CID 66276928
methyl 2-(cyclopropylamino)-2-methyl-4-(1,1,1-trifluoropropan-2-yloxy)butanoate
CID 66275078
methyl (4S)-4-[(2,2,2-trifluoroacetyl)amino]pentanoate
CID 102062040
(2S)-3-amino-2-(3-methoxy-3-oxopropoxy)propanoic acid
CID 118255569

Frequently Asked Questions

What is the IUPAC name of methyl 3-(1,1,1-trifluoropropan-2-yloxy)propanoate?
The IUPAC name of methyl 3-(1,1,1-trifluoropropan-2-yloxy)propanoate (CID 66275187) is methyl 3-(1,1,1-trifluoropropan-2-yloxy)propanoate.
What is the SMILES notation for methyl 3-(1,1,1-trifluoropropan-2-yloxy)propanoate?
The canonical SMILES for methyl 3-(1,1,1-trifluoropropan-2-yloxy)propanoate is COC(=O)CCOC(C)C(F)(F)F.
What is the InChIKey of methyl 3-(1,1,1-trifluoropropan-2-yloxy)propanoate?
The InChIKey is PEGRSIPHROASTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11F3O3/c1-5(7(8,9)10)13-4-3-6(11)12-2/h5H,3-4H2,1-2H3.
What are the key properties of methyl 3-(1,1,1-trifluoropropan-2-yloxy)propanoate?
methyl 3-(1,1,1-trifluoropropan-2-yloxy)propanoate has a molecular weight of 200.16 g/mol, XLogP of 1.52, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(1,1,1-trifluoropropan-2-yloxy)propanoate is sourced from PubChem (CID 66275187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).