(2R)-7,7,7-trifluoro-2-methyl-4-oxoheptanoic acid

C8H11F3O3 — CID 153139701

IUPAC(2R)-7,7,7-trifluoro-2-methyl-4-oxoheptanoic acid
SMILESC[C@H](CC(=O)CCC(F)(F)F)C(=O)O
InChIInChI=1S/C8H11F3O3/c1-5(7(13)14)4-6(12)2-3-8(9,10)11/h5H,2-4H2,1H3,(H,13,14)/t5-/m1/s1
InChIKeyVYJNXPNQDKZPAZ-RXMQYKEDSA-N
MW212.17 g/mol
LogP2.01
Rot. Bonds5

About (2R)-7,7,7-trifluoro-2-methyl-4-oxoheptanoic acid

(2R)-7,7,7-trifluoro-2-methyl-4-oxoheptanoic acid (PubChem CID 153139701) has the molecular formula C8H11F3O3 and a molecular weight of 212.17 g/mol. Its IUPAC name is (2R)-7,7,7-trifluoro-2-methyl-4-oxoheptanoic acid.

Molecular Properties

Compound Name(2R)-7,7,7-trifluoro-2-methyl-4-oxoheptanoic acid
PubChem CID153139701
Molecular FormulaC8H11F3O3
Molecular Weight212.17 g/mol
Exact Mass212.07
IUPAC Name(2R)-7,7,7-trifluoro-2-methyl-4-oxoheptanoic acid
SMILESC[C@H](CC(=O)CCC(F)(F)F)C(=O)O
InChIInChI=1S/C8H11F3O3/c1-5(7(13)14)4-6(12)2-3-8(9,10)11/h5H,2-4H2,1H3,(H,13,14)/t5-/m1/s1
InChIKeyVYJNXPNQDKZPAZ-RXMQYKEDSA-N
XLogP2.01
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.17
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

7,7,7-trifluoro-2-methyl-4,6-dioxoheptanoic acid
CID 19789961
2,6-dimethyl-4-oxoheptanedioic acid
CID 19810818
6-(aminomethyl)-1,1,1-trifluoro-8-methylnonan-4-one
CID 116577005
(2S)-5-amino-2-methyl-4-oxopentanoic acid
CID 122518877
(2R)-2-methyl-4-oxopentadecanoic acid
CID 163018210
(2S)-2-methyl-4-oxopentanoic acid
CID 10942448
6-ethyl-1,1,1-trifluorodecan-4-one
CID 79954755
6,6,6-trifluoro-2-hydroxyhexan-3-one
CID 103451387
2-methyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxohexanoic acid
CID 121437627
1-chloro-5,5,5-trifluoropentan-2-one
CID 79002115
(2S,6R)-2-amino-6-methyl-4-oxoheptanedioic acid
CID 160809649
1,1,1-trifluorooctan-4-one
CID 79404361

Frequently Asked Questions

What is the IUPAC name of (2R)-7,7,7-trifluoro-2-methyl-4-oxoheptanoic acid?
The IUPAC name of (2R)-7,7,7-trifluoro-2-methyl-4-oxoheptanoic acid (CID 153139701) is (2R)-7,7,7-trifluoro-2-methyl-4-oxoheptanoic acid.
What is the SMILES notation for (2R)-7,7,7-trifluoro-2-methyl-4-oxoheptanoic acid?
The canonical SMILES for (2R)-7,7,7-trifluoro-2-methyl-4-oxoheptanoic acid is C[C@H](CC(=O)CCC(F)(F)F)C(=O)O.
What is the InChIKey of (2R)-7,7,7-trifluoro-2-methyl-4-oxoheptanoic acid?
The InChIKey is VYJNXPNQDKZPAZ-RXMQYKEDSA-N. The full InChI is InChI=1S/C8H11F3O3/c1-5(7(13)14)4-6(12)2-3-8(9,10)11/h5H,2-4H2,1H3,(H,13,14)/t5-/m1/s1.
What are the key properties of (2R)-7,7,7-trifluoro-2-methyl-4-oxoheptanoic acid?
(2R)-7,7,7-trifluoro-2-methyl-4-oxoheptanoic acid has a molecular weight of 212.17 g/mol, XLogP of 2.01, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-7,7,7-trifluoro-2-methyl-4-oxoheptanoic acid is sourced from PubChem (CID 153139701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).