2-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-(1,4-dioxan-2-yloxy)propanedioic acid

C16H14F6O7 — CID 139684661

IUPAC2-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-(1,4-dioxan-2-yloxy)propanedioic acid
SMILESO=C(O)C(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)(OC1COCCO1)C(=O)O
InChIInChI=1S/C16H14F6O7/c17-15(18,19)9-3-8(4-10(5-9)16(20,21)22)6-14(12(23)24,13(25)26)29-11-7-27-1-2-28-11/h3-5,11H,1-2,6-7H2,(H,23,24)(H,25,26)
InChIKeyQXFFPMBGBKDFKQ-UHFFFAOYSA-N
MW432.27 g/mol
LogP2.56
Rot. Bonds6

About 2-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-(1,4-dioxan-2-yloxy)propanedioic acid

2-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-(1,4-dioxan-2-yloxy)propanedioic acid (PubChem CID 139684661) has the molecular formula C16H14F6O7 and a molecular weight of 432.27 g/mol. Its IUPAC name is 2-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-(1,4-dioxan-2-yloxy)propanedioic acid.

Molecular Properties

Compound Name2-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-(1,4-dioxan-2-yloxy)propanedioic acid
PubChem CID139684661
Molecular FormulaC16H14F6O7
Molecular Weight432.27 g/mol
Exact Mass432.06
IUPAC Name2-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-(1,4-dioxan-2-yloxy)propanedioic acid
SMILESO=C(O)C(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)(OC1COCCO1)C(=O)O
InChIInChI=1S/C16H14F6O7/c17-15(18,19)9-3-8(4-10(5-9)16(20,21)22)6-14(12(23)24,13(25)26)29-11-7-27-1-2-28-11/h3-5,11H,1-2,6-7H2,(H,23,24)(H,25,26)
InChIKeyQXFFPMBGBKDFKQ-UHFFFAOYSA-N
XLogP2.56
TPSA102.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.27
LogP ≤ 52.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-(1,4-dioxan-2-yloxy)propanedioic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-hydroxypropanedioic acid
CID 139684663
(2R)-2-amino-2-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-sulfanylpropanoic acid;hydrochloride
CID 46838904
3-[3-bromo-5-(trifluoromethyl)phenyl]-2,2-difluoropropanoic acid
CID 162738241
bis(1,4-dioxan-2-yl) propanedioate
CID 66931654
4-[3,5-bis(trifluoromethyl)benzoyl]morpholine-3-carboxylic acid
CID 119216480
N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-(pyridin-4-ylmethyl)oxolane-3-carboxamide
CID 42796235
2-ethoxy-2-[[4-(trifluoromethyl)phenyl]methyl]propanedioic acid
CID 142389020
[3,5-bis(trifluoromethyl)phenyl]-[(3S)-3-(hydroxymethyl)morpholin-4-yl]methanone
CID 97040164
[3,5-bis(trifluoromethyl)phenyl]-[3-(hydroxymethyl)morpholin-4-yl]methanone
CID 71785811
(3S)-4-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-3-phenylmorpholine
CID 140974148
1,2-bis[3,5-bis(trifluoromethyl)phenyl]propan-2-ol
CID 172768218
N-[3-(aminomethyl)-5-(trifluoromethyl)phenyl]oxolane-3-carboxamide;hydrochloride
CID 120605354

Frequently Asked Questions

What is the IUPAC name of 2-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-(1,4-dioxan-2-yloxy)propanedioic acid?
The IUPAC name of 2-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-(1,4-dioxan-2-yloxy)propanedioic acid (CID 139684661) is 2-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-(1,4-dioxan-2-yloxy)propanedioic acid.
What is the SMILES notation for 2-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-(1,4-dioxan-2-yloxy)propanedioic acid?
The canonical SMILES for 2-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-(1,4-dioxan-2-yloxy)propanedioic acid is O=C(O)C(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)(OC1COCCO1)C(=O)O.
What is the InChIKey of 2-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-(1,4-dioxan-2-yloxy)propanedioic acid?
The InChIKey is QXFFPMBGBKDFKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14F6O7/c17-15(18,19)9-3-8(4-10(5-9)16(20,21)22)6-14(12(23)24,13(25)26)29-11-7-27-1-2-28-11/h3-5,11H,1-2,6-7H2,(H,23,24)(H,25,26).
What are the key properties of 2-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-(1,4-dioxan-2-yloxy)propanedioic acid?
2-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-(1,4-dioxan-2-yloxy)propanedioic acid has a molecular weight of 432.27 g/mol, XLogP of 2.56, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-(1,4-dioxan-2-yloxy)propanedioic acid is sourced from PubChem (CID 139684661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).