2-(trifluoromethyl)hexa-3,4-dienoic acid

C7H7F3O2 — CID 11480802

IUPAC2-(trifluoromethyl)hexa-3,4-dienoic acid
SMILESCC=C=CC(C(=O)O)C(F)(F)F
InChIInChI=1S/C7H7F3O2/c1-2-3-4-5(6(11)12)7(8,9)10/h2,4-5H,1H3,(H,11,12)
InChIKeyNFNCCNOQNBVROU-UHFFFAOYSA-N
MW180.12 g/mol
LogP1.98
Rot. Bonds2

About 2-(trifluoromethyl)hexa-3,4-dienoic acid

2-(trifluoromethyl)hexa-3,4-dienoic acid (PubChem CID 11480802) has the molecular formula C7H7F3O2 and a molecular weight of 180.12 g/mol. Its IUPAC name is 2-(trifluoromethyl)hexa-3,4-dienoic acid.

Molecular Properties

Compound Name2-(trifluoromethyl)hexa-3,4-dienoic acid
PubChem CID11480802
Molecular FormulaC7H7F3O2
Molecular Weight180.12 g/mol
Exact Mass180.04
IUPAC Name2-(trifluoromethyl)hexa-3,4-dienoic acid
SMILESCC=C=CC(C(=O)O)C(F)(F)F
InChIInChI=1S/C7H7F3O2/c1-2-3-4-5(6(11)12)7(8,9)10/h2,4-5H,1H3,(H,11,12)
InChIKeyNFNCCNOQNBVROU-UHFFFAOYSA-N
XLogP1.98
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.12
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2-(trifluoromethyl)hexa-3,4-dienoic acid?
The IUPAC name of 2-(trifluoromethyl)hexa-3,4-dienoic acid (CID 11480802) is 2-(trifluoromethyl)hexa-3,4-dienoic acid.
What is the SMILES notation for 2-(trifluoromethyl)hexa-3,4-dienoic acid?
The canonical SMILES for 2-(trifluoromethyl)hexa-3,4-dienoic acid is CC=C=CC(C(=O)O)C(F)(F)F.
What is the InChIKey of 2-(trifluoromethyl)hexa-3,4-dienoic acid?
The InChIKey is NFNCCNOQNBVROU-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7F3O2/c1-2-3-4-5(6(11)12)7(8,9)10/h2,4-5H,1H3,(H,11,12).
What are the key properties of 2-(trifluoromethyl)hexa-3,4-dienoic acid?
2-(trifluoromethyl)hexa-3,4-dienoic acid has a molecular weight of 180.12 g/mol, XLogP of 1.98, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(trifluoromethyl)hexa-3,4-dienoic acid is sourced from PubChem (CID 11480802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).