3-methylbutanal;2,2,2-trifluoroacetic acid

C7H11F3O3 — CID 175965377

IUPAC3-methylbutanal;2,2,2-trifluoroacetic acid
SMILESCC(C)CC=O.O=C(O)C(F)(F)F
InChIInChI=1S/C5H10O.C2HF3O2/c1-5(2)3-4-6;3-2(4,5)1(6)7/h4-5H,3H2,1-2H3;(H,6,7)
InChIKeyRZUCOTODMCSAQW-UHFFFAOYSA-N
MW200.16 g/mol
LogP1.86
Rot. Bonds2

About 3-methylbutanal;2,2,2-trifluoroacetic acid

3-methylbutanal;2,2,2-trifluoroacetic acid (PubChem CID 175965377) has the molecular formula C7H11F3O3 and a molecular weight of 200.16 g/mol. Its IUPAC name is 3-methylbutanal;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name3-methylbutanal;2,2,2-trifluoroacetic acid
PubChem CID175965377
Molecular FormulaC7H11F3O3
Molecular Weight200.16 g/mol
Exact Mass200.07
IUPAC Name3-methylbutanal;2,2,2-trifluoroacetic acid
SMILESCC(C)CC=O.O=C(O)C(F)(F)F
InChIInChI=1S/C5H10O.C2HF3O2/c1-5(2)3-4-6;3-2(4,5)1(6)7/h4-5H,3H2,1-2H3;(H,6,7)
InChIKeyRZUCOTODMCSAQW-UHFFFAOYSA-N
XLogP1.86
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.16
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

potassium;hydride;3-methylbutanal
CID 173363476
butan-2-one;3-methylbutanal
CID 158821469
2-aminoacetaldehyde;2,2,2-trifluoroacetic acid
CID 171923069
3-oxopropanoic acid;bis(2,2,2-trifluoroacetic acid)
CID 175843961
acetic acid;formic acid;2,2,2-trifluoroacetic acid
CID 162535427
azane;formic acid;2,2,2-trifluoroacetic acid
CID 174575097
CID 22140680
CID 22140680
(2R)-2-methyl-4-oxobutanoic acid
CID 76936806
dichloromethane;2,2,2-trifluoroacetic acid;tris(2-methylpropyl)silane
CID 173046687
2-oxoethyl acetate;2,2,2-trifluoroacetic acid
CID 175761615
acetic acid;bis(2,2,2-trifluoroacetic acid)
CID 87799840
bis(propan-2-one);2,2,2-trifluoroacetic acid
CID 175331855

Frequently Asked Questions

What is the IUPAC name of 3-methylbutanal;2,2,2-trifluoroacetic acid?
The IUPAC name of 3-methylbutanal;2,2,2-trifluoroacetic acid (CID 175965377) is 3-methylbutanal;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 3-methylbutanal;2,2,2-trifluoroacetic acid?
The canonical SMILES for 3-methylbutanal;2,2,2-trifluoroacetic acid is CC(C)CC=O.O=C(O)C(F)(F)F.
What is the InChIKey of 3-methylbutanal;2,2,2-trifluoroacetic acid?
The InChIKey is RZUCOTODMCSAQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H10O.C2HF3O2/c1-5(2)3-4-6;3-2(4,5)1(6)7/h4-5H,3H2,1-2H3;(H,6,7).
What are the key properties of 3-methylbutanal;2,2,2-trifluoroacetic acid?
3-methylbutanal;2,2,2-trifluoroacetic acid has a molecular weight of 200.16 g/mol, XLogP of 1.86, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylbutanal;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 175965377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).