butanoic acid;2,2,2-trifluoroacetic acid

C6H9F3O4 — CID 22460941

IUPACbutanoic acid;2,2,2-trifluoroacetic acid
SMILESCCCC(=O)O.O=C(O)C(F)(F)F
InChIInChI=1S/C4H8O2.C2HF3O2/c1-2-3-4(5)6;3-2(4,5)1(6)7/h2-3H2,1H3,(H,5,6);(H,6,7)
InChIKeySQIIOMYKKDNKJQ-UHFFFAOYSA-N
MW202.13 g/mol
LogP1.50
Rot. Bonds2

About butanoic acid;2,2,2-trifluoroacetic acid

butanoic acid;2,2,2-trifluoroacetic acid (PubChem CID 22460941) has the molecular formula C6H9F3O4 and a molecular weight of 202.13 g/mol. Its IUPAC name is butanoic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Namebutanoic acid;2,2,2-trifluoroacetic acid
PubChem CID22460941
Molecular FormulaC6H9F3O4
Molecular Weight202.13 g/mol
Exact Mass202.05
IUPAC Namebutanoic acid;2,2,2-trifluoroacetic acid
SMILESCCCC(=O)O.O=C(O)C(F)(F)F
InChIInChI=1S/C4H8O2.C2HF3O2/c1-2-3-4(5)6;3-2(4,5)1(6)7/h2-3H2,1H3,(H,5,6);(H,6,7)
InChIKeySQIIOMYKKDNKJQ-UHFFFAOYSA-N
XLogP1.50
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.13
LogP ≤ 51.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

pentanoic acid;bis(2,2,2-trifluoroacetic acid)
CID 159071922
2,2,2-trifluoroacetic acid;undecanoic acid
CID 159402462
tetradecanoic acid;2,2,2-trifluoroacetic acid
CID 88756721
azane;butanoic acid
CID 175057491
butanoic acid;heptahydrofluoride
CID 172757824
dialuminum;butanoic acid
CID 175897781
butanoic acid;copper
CID 57425269
CID 87408506
CID 87408506
butanoic acid;dihydrochloride
CID 173423767
CID 88693438
CID 88693438
butanoic acid;praseodymium
CID 88777452
butanoic acid;mercury
CID 87059277

Frequently Asked Questions

What is the IUPAC name of butanoic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of butanoic acid;2,2,2-trifluoroacetic acid (CID 22460941) is butanoic acid;2,2,2-trifluoroacetic acid.
What is the SMILES notation for butanoic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for butanoic acid;2,2,2-trifluoroacetic acid is CCCC(=O)O.O=C(O)C(F)(F)F.
What is the InChIKey of butanoic acid;2,2,2-trifluoroacetic acid?
The InChIKey is SQIIOMYKKDNKJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H8O2.C2HF3O2/c1-2-3-4(5)6;3-2(4,5)1(6)7/h2-3H2,1H3,(H,5,6);(H,6,7).
What are the key properties of butanoic acid;2,2,2-trifluoroacetic acid?
butanoic acid;2,2,2-trifluoroacetic acid has a molecular weight of 202.13 g/mol, XLogP of 1.50, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for butanoic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 22460941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).