(2,2,2-trifluoroacetyl) 3-[[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]oxy]propanoate

C12H9F6NO5 — CID 175528501

IUPAC(2,2,2-trifluoroacetyl) 3-[[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]oxy]propanoate
SMILESCOc1ncc(OCCC(=O)OC(=O)C(F)(F)F)cc1C(F)(F)F
InChIInChI=1S/C12H9F6NO5/c1-22-9-7(11(13,14)15)4-6(5-19-9)23-3-2-8(20)24-10(21)12(16,17)18/h4-5H,2-3H2,1H3
InChIKeyFJQUQNUYYAWSNC-UHFFFAOYSA-N
MW361.19 g/mol
LogP2.51
Rot. Bonds5

About (2,2,2-trifluoroacetyl) 3-[[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]oxy]propanoate

(2,2,2-trifluoroacetyl) 3-[[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]oxy]propanoate (PubChem CID 175528501) has the molecular formula C12H9F6NO5 and a molecular weight of 361.19 g/mol. Its IUPAC name is (2,2,2-trifluoroacetyl) 3-[[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]oxy]propanoate.

Molecular Properties

Compound Name(2,2,2-trifluoroacetyl) 3-[[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]oxy]propanoate
PubChem CID175528501
Molecular FormulaC12H9F6NO5
Molecular Weight361.19 g/mol
Exact Mass361.04
IUPAC Name(2,2,2-trifluoroacetyl) 3-[[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]oxy]propanoate
SMILESCOc1ncc(OCCC(=O)OC(=O)C(F)(F)F)cc1C(F)(F)F
InChIInChI=1S/C12H9F6NO5/c1-22-9-7(11(13,14)15)4-6(5-19-9)23-3-2-8(20)24-10(21)12(16,17)18/h4-5H,2-3H2,1H3
InChIKeyFJQUQNUYYAWSNC-UHFFFAOYSA-N
XLogP2.51
TPSA74.72 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.19
LogP ≤ 52.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

4-[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]butanoic acid
CID 167442924
[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]methanol
CID 11715423
methyl 4-[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]but-3-ynoate
CID 170470375
2-methoxy-5-propyl-3-(trifluoromethyl)pyridine
CID 168920568
(2S)-1-[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]propan-2-ol
CID 167442820
tert-butyl 5-[(5-amino-6-methoxy-3-pyridinyl)oxy]pentanoate
CID 164965400
2-[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]ethanamine
CID 167442979
S-[3,4-dihydroxy-4-[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]butyl] ethanethioate
CID 171876810
(2,2,2-trifluoroacetyl) 3-[2-(3-nonoxyphenyl)ethylamino]propanoate
CID 87180101
2-[3-[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]phenyl]acetic acid
CID 167442844
2,3-dihydroxy-3-[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]propanenitrile
CID 171871156
tert-butyl N-[3-[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]prop-2-enyl]carbamate
CID 169468397

Frequently Asked Questions

What is the IUPAC name of (2,2,2-trifluoroacetyl) 3-[[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]oxy]propanoate?
The IUPAC name of (2,2,2-trifluoroacetyl) 3-[[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]oxy]propanoate (CID 175528501) is (2,2,2-trifluoroacetyl) 3-[[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]oxy]propanoate.
What is the SMILES notation for (2,2,2-trifluoroacetyl) 3-[[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]oxy]propanoate?
The canonical SMILES for (2,2,2-trifluoroacetyl) 3-[[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]oxy]propanoate is COc1ncc(OCCC(=O)OC(=O)C(F)(F)F)cc1C(F)(F)F.
What is the InChIKey of (2,2,2-trifluoroacetyl) 3-[[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]oxy]propanoate?
The InChIKey is FJQUQNUYYAWSNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9F6NO5/c1-22-9-7(11(13,14)15)4-6(5-19-9)23-3-2-8(20)24-10(21)12(16,17)18/h4-5H,2-3H2,1H3.
What are the key properties of (2,2,2-trifluoroacetyl) 3-[[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]oxy]propanoate?
(2,2,2-trifluoroacetyl) 3-[[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]oxy]propanoate has a molecular weight of 361.19 g/mol, XLogP of 2.51, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2,2,2-trifluoroacetyl) 3-[[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]oxy]propanoate is sourced from PubChem (CID 175528501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).