2,2-bis(2,2,2-trifluoroethyl)pentanedioic acid

C9H10F6O4 — CID 87891825

IUPAC2,2-bis(2,2,2-trifluoroethyl)pentanedioic acid
SMILESO=C(O)CCC(CC(F)(F)F)(CC(F)(F)F)C(=O)O
InChIInChI=1S/C9H10F6O4/c10-8(11,12)3-7(6(18)19,2-1-5(16)17)4-9(13,14)15/h1-4H2,(H,16,17)(H,18,19)
InChIKeyWMLOFVUNTZMACW-UHFFFAOYSA-N
MW296.16 g/mol
LogP2.83
Rot. Bonds6

About 2,2-bis(2,2,2-trifluoroethyl)pentanedioic acid

2,2-bis(2,2,2-trifluoroethyl)pentanedioic acid (PubChem CID 87891825) has the molecular formula C9H10F6O4 and a molecular weight of 296.16 g/mol. Its IUPAC name is 2,2-bis(2,2,2-trifluoroethyl)pentanedioic acid.

Molecular Properties

Compound Name2,2-bis(2,2,2-trifluoroethyl)pentanedioic acid
PubChem CID87891825
Molecular FormulaC9H10F6O4
Molecular Weight296.16 g/mol
Exact Mass296.05
IUPAC Name2,2-bis(2,2,2-trifluoroethyl)pentanedioic acid
SMILESO=C(O)CCC(CC(F)(F)F)(CC(F)(F)F)C(=O)O
InChIInChI=1S/C9H10F6O4/c10-8(11,12)3-7(6(18)19,2-1-5(16)17)4-9(13,14)15/h1-4H2,(H,16,17)(H,18,19)
InChIKeyWMLOFVUNTZMACW-UHFFFAOYSA-N
XLogP2.83
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.16
LogP ≤ 52.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2,2-bis(prop-2-ynyl)pentanedioic acid
CID 88551261
2,2-di(docosyl)pentanedioic acid
CID 88540847
2,2-di(undecyl)pentanedioic acid
CID 88541236
2,2-bis(ethenoxymethyl)pentanedioic acid
CID 90257136
5,5,5-trifluoro-4,4-dimethylpentanoic acid
CID 129074963
4,4-dihydroxyheptanedioic acid
CID 87892288
(4R)-4,5-diamino-4-fluoro-5-oxopentanoic acid
CID 87215084
2-phosphanylbutane-1,2,4-tricarboxylic acid
CID 15793163
2,2-bis(10-methylundecyl)pentanedioic acid
CID 88541395
1-methylpropane-1,1,3-tricarboxylic acid
CID 3451460
(2S)-2-hydroxy-2-methylpentanedioic acid
CID 87384550
8,8,8-trifluoro-4-hydroxy-4-methyloctanoic acid
CID 116536112

Frequently Asked Questions

What is the IUPAC name of 2,2-bis(2,2,2-trifluoroethyl)pentanedioic acid?
The IUPAC name of 2,2-bis(2,2,2-trifluoroethyl)pentanedioic acid (CID 87891825) is 2,2-bis(2,2,2-trifluoroethyl)pentanedioic acid.
What is the SMILES notation for 2,2-bis(2,2,2-trifluoroethyl)pentanedioic acid?
The canonical SMILES for 2,2-bis(2,2,2-trifluoroethyl)pentanedioic acid is O=C(O)CCC(CC(F)(F)F)(CC(F)(F)F)C(=O)O.
What is the InChIKey of 2,2-bis(2,2,2-trifluoroethyl)pentanedioic acid?
The InChIKey is WMLOFVUNTZMACW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10F6O4/c10-8(11,12)3-7(6(18)19,2-1-5(16)17)4-9(13,14)15/h1-4H2,(H,16,17)(H,18,19).
What are the key properties of 2,2-bis(2,2,2-trifluoroethyl)pentanedioic acid?
2,2-bis(2,2,2-trifluoroethyl)pentanedioic acid has a molecular weight of 296.16 g/mol, XLogP of 2.83, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-bis(2,2,2-trifluoroethyl)pentanedioic acid is sourced from PubChem (CID 87891825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).