[2-[4-(oxan-4-yl)-2-pyridinyl]acetyl] 2,2,2-trifluoroacetate

C14H14F3NO4 — CID 118627334

IUPAC[2-[4-(oxan-4-yl)-2-pyridinyl]acetyl] 2,2,2-trifluoroacetate
SMILESO=C(Cc1cc(C2CCOCC2)ccn1)OC(=O)C(F)(F)F
InChIInChI=1S/C14H14F3NO4/c15-14(16,17)13(20)22-12(19)8-11-7-10(1-4-18-11)9-2-5-21-6-3-9/h1,4,7,9H,2-3,5-6,8H2
InChIKeyVFGPOPZSBOSTOF-UHFFFAOYSA-N
MW317.26 g/mol
LogP2.15
Rot. Bonds3

About [2-[4-(oxan-4-yl)-2-pyridinyl]acetyl] 2,2,2-trifluoroacetate

[2-[4-(oxan-4-yl)-2-pyridinyl]acetyl] 2,2,2-trifluoroacetate (PubChem CID 118627334) has the molecular formula C14H14F3NO4 and a molecular weight of 317.26 g/mol. Its IUPAC name is [2-[4-(oxan-4-yl)-2-pyridinyl]acetyl] 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[2-[4-(oxan-4-yl)-2-pyridinyl]acetyl] 2,2,2-trifluoroacetate
PubChem CID118627334
Molecular FormulaC14H14F3NO4
Molecular Weight317.26 g/mol
Exact Mass317.09
IUPAC Name[2-[4-(oxan-4-yl)-2-pyridinyl]acetyl] 2,2,2-trifluoroacetate
SMILESO=C(Cc1cc(C2CCOCC2)ccn1)OC(=O)C(F)(F)F
InChIInChI=1S/C14H14F3NO4/c15-14(16,17)13(20)22-12(19)8-11-7-10(1-4-18-11)9-2-5-21-6-3-9/h1,4,7,9H,2-3,5-6,8H2
InChIKeyVFGPOPZSBOSTOF-UHFFFAOYSA-N
XLogP2.15
TPSA65.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.26
LogP ≤ 52.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-[4-(oxan-4-yl)-2-pyridinyl]acetate
CID 118627337
2-(4-cyclopropyl-2-pyridinyl)acetic acid
CID 118209456
2-fluoro-4-(oxan-4-yl)pyridine
CID 58548478
[2-[2-(4-bromophenyl)pyrimidin-4-yl]acetyl] 2,2,2-trifluoroacetate
CID 87959172
2-[2-methoxy-5-(oxan-4-yl)phenyl]acetic acid
CID 117379181
[2-[methyl(oxolan-3-yl)amino]acetyl] 2,2,2-trifluoroacetate
CID 175223197
[2-(1-pyridin-4-ylpiperidin-4-yl)acetyl] 2,2,2-trifluoroacetate
CID 87188945
4-cyclopropyl-2-(trifluoromethyl)pyridine
CID 143990430
ethane;methyl 2-(4-methyl-2-pyridinyl)acetate
CID 144506268
ethyl 2-(4-cyclopropylsulfonyl-2-pyridinyl)acetate
CID 175473877
3-methyl-5-(oxan-4-yl)pyridine-2-carboxylic acid
CID 171365286
2-[3-(oxan-4-yl)phenoxy]ethanol
CID 115033332

Frequently Asked Questions

What is the IUPAC name of [2-[4-(oxan-4-yl)-2-pyridinyl]acetyl] 2,2,2-trifluoroacetate?
The IUPAC name of [2-[4-(oxan-4-yl)-2-pyridinyl]acetyl] 2,2,2-trifluoroacetate (CID 118627334) is [2-[4-(oxan-4-yl)-2-pyridinyl]acetyl] 2,2,2-trifluoroacetate.
What is the SMILES notation for [2-[4-(oxan-4-yl)-2-pyridinyl]acetyl] 2,2,2-trifluoroacetate?
The canonical SMILES for [2-[4-(oxan-4-yl)-2-pyridinyl]acetyl] 2,2,2-trifluoroacetate is O=C(Cc1cc(C2CCOCC2)ccn1)OC(=O)C(F)(F)F.
What is the InChIKey of [2-[4-(oxan-4-yl)-2-pyridinyl]acetyl] 2,2,2-trifluoroacetate?
The InChIKey is VFGPOPZSBOSTOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14F3NO4/c15-14(16,17)13(20)22-12(19)8-11-7-10(1-4-18-11)9-2-5-21-6-3-9/h1,4,7,9H,2-3,5-6,8H2.
What are the key properties of [2-[4-(oxan-4-yl)-2-pyridinyl]acetyl] 2,2,2-trifluoroacetate?
[2-[4-(oxan-4-yl)-2-pyridinyl]acetyl] 2,2,2-trifluoroacetate has a molecular weight of 317.26 g/mol, XLogP of 2.15, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-(oxan-4-yl)-2-pyridinyl]acetyl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 118627334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).