3,4,4-trifluorobut-3-enoic acid

C4H3F3O2 — CID 15239174

IUPAC3,4,4-trifluorobut-3-enoic acid
SMILESO=C(O)CC(F)=C(F)F
InChIInChI=1S/C4H3F3O2/c5-2(4(6)7)1-3(8)9/h1H2,(H,8,9)
InChIKeyKXJTXLRGEINRJN-UHFFFAOYSA-N
MW140.06 g/mol
LogP1.54
Rot. Bonds2

About 3,4,4-trifluorobut-3-enoic acid

3,4,4-trifluorobut-3-enoic acid (PubChem CID 15239174) has the molecular formula C4H3F3O2 and a molecular weight of 140.06 g/mol. Its IUPAC name is 3,4,4-trifluorobut-3-enoic acid.

Molecular Properties

Compound Name3,4,4-trifluorobut-3-enoic acid
PubChem CID15239174
Molecular FormulaC4H3F3O2
Molecular Weight140.06 g/mol
Exact Mass140.01
IUPAC Name3,4,4-trifluorobut-3-enoic acid
SMILESO=C(O)CC(F)=C(F)F
InChIInChI=1S/C4H3F3O2/c5-2(4(6)7)1-3(8)9/h1H2,(H,8,9)
InChIKeyKXJTXLRGEINRJN-UHFFFAOYSA-N
XLogP1.54
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500140.06
LogP ≤ 51.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 3,4,4-trifluorobut-3-enoic acid?
The IUPAC name of 3,4,4-trifluorobut-3-enoic acid (CID 15239174) is 3,4,4-trifluorobut-3-enoic acid.
What is the SMILES notation for 3,4,4-trifluorobut-3-enoic acid?
The canonical SMILES for 3,4,4-trifluorobut-3-enoic acid is O=C(O)CC(F)=C(F)F.
What is the InChIKey of 3,4,4-trifluorobut-3-enoic acid?
The InChIKey is KXJTXLRGEINRJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H3F3O2/c5-2(4(6)7)1-3(8)9/h1H2,(H,8,9).
What are the key properties of 3,4,4-trifluorobut-3-enoic acid?
3,4,4-trifluorobut-3-enoic acid has a molecular weight of 140.06 g/mol, XLogP of 1.54, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,4-trifluorobut-3-enoic acid is sourced from PubChem (CID 15239174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).