8,8,8-trifluoro-5-methyloctanoic acid

C9H15F3O2 — CID 87995359

IUPAC8,8,8-trifluoro-5-methyloctanoic acid
SMILESCC(CCCC(=O)O)CCC(F)(F)F
InChIInChI=1S/C9H15F3O2/c1-7(3-2-4-8(13)14)5-6-9(10,11)12/h7H,2-6H2,1H3,(H,13,14)
InChIKeyZDLPYKDYAACHKV-UHFFFAOYSA-N
MW212.21 g/mol
LogP3.22
Rot. Bonds6

About 8,8,8-trifluoro-5-methyloctanoic acid

8,8,8-trifluoro-5-methyloctanoic acid (PubChem CID 87995359) has the molecular formula C9H15F3O2 and a molecular weight of 212.21 g/mol. Its IUPAC name is 8,8,8-trifluoro-5-methyloctanoic acid.

Molecular Properties

Compound Name8,8,8-trifluoro-5-methyloctanoic acid
PubChem CID87995359
Molecular FormulaC9H15F3O2
Molecular Weight212.21 g/mol
Exact Mass212.10
IUPAC Name8,8,8-trifluoro-5-methyloctanoic acid
SMILESCC(CCCC(=O)O)CCC(F)(F)F
InChIInChI=1S/C9H15F3O2/c1-7(3-2-4-8(13)14)5-6-9(10,11)12/h7H,2-6H2,1H3,(H,13,14)
InChIKeyZDLPYKDYAACHKV-UHFFFAOYSA-N
XLogP3.22
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.21
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

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18-fluoro-10-methyloctadecanoic acid
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25-fluoro-13-methylpentacosanoic acid
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12,17-dimethyloctadecanoic acid
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4-methylhexadecanedioic acid;dihydrochloride
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8-methylhexadecanoic acid
CID 5312298
11-methylnonadecanoic acid
CID 52921772
7-methyloctadecanoic acid;8-methyloctadecanoic acid
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8,12-dimethyltridecanoic acid
CID 101005175

Frequently Asked Questions

What is the IUPAC name of 8,8,8-trifluoro-5-methyloctanoic acid?
The IUPAC name of 8,8,8-trifluoro-5-methyloctanoic acid (CID 87995359) is 8,8,8-trifluoro-5-methyloctanoic acid.
What is the SMILES notation for 8,8,8-trifluoro-5-methyloctanoic acid?
The canonical SMILES for 8,8,8-trifluoro-5-methyloctanoic acid is CC(CCCC(=O)O)CCC(F)(F)F.
What is the InChIKey of 8,8,8-trifluoro-5-methyloctanoic acid?
The InChIKey is ZDLPYKDYAACHKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15F3O2/c1-7(3-2-4-8(13)14)5-6-9(10,11)12/h7H,2-6H2,1H3,(H,13,14).
What are the key properties of 8,8,8-trifluoro-5-methyloctanoic acid?
8,8,8-trifluoro-5-methyloctanoic acid has a molecular weight of 212.21 g/mol, XLogP of 3.22, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 8,8,8-trifluoro-5-methyloctanoic acid is sourced from PubChem (CID 87995359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).