1,2,3,4,5-pentafluoro-6-prop-1-enylcyclohexa-2,4-diene-1-carboxylic acid

C10H7F5O2 — CID 70357081

IUPAC1,2,3,4,5-pentafluoro-6-prop-1-enylcyclohexa-2,4-diene-1-carboxylic acid
SMILESCC=CC1C(F)=C(F)C(F)=C(F)C1(F)C(=O)O
InChIInChI=1S/C10H7F5O2/c1-2-3-4-5(11)6(12)7(13)8(14)10(4,15)9(16)17/h2-4H,1H3,(H,16,17)
InChIKeyXYLVYTNOOLALRT-UHFFFAOYSA-N
MW254.15 g/mol
LogP3.29
Rot. Bonds2

About 1,2,3,4,5-pentafluoro-6-prop-1-enylcyclohexa-2,4-diene-1-carboxylic acid

1,2,3,4,5-pentafluoro-6-prop-1-enylcyclohexa-2,4-diene-1-carboxylic acid (PubChem CID 70357081) has the molecular formula C10H7F5O2 and a molecular weight of 254.15 g/mol. Its IUPAC name is 1,2,3,4,5-pentafluoro-6-prop-1-enylcyclohexa-2,4-diene-1-carboxylic acid.

Molecular Properties

Compound Name1,2,3,4,5-pentafluoro-6-prop-1-enylcyclohexa-2,4-diene-1-carboxylic acid
PubChem CID70357081
Molecular FormulaC10H7F5O2
Molecular Weight254.15 g/mol
Exact Mass254.04
IUPAC Name1,2,3,4,5-pentafluoro-6-prop-1-enylcyclohexa-2,4-diene-1-carboxylic acid
SMILESCC=CC1C(F)=C(F)C(F)=C(F)C1(F)C(=O)O
InChIInChI=1S/C10H7F5O2/c1-2-3-4-5(11)6(12)7(13)8(14)10(4,15)9(16)17/h2-4H,1H3,(H,16,17)
InChIKeyXYLVYTNOOLALRT-UHFFFAOYSA-N
XLogP3.29
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.15
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,2,3,4,5-pentafluoro-6-prop-1-enylcyclohexa-2,4-diene-1-carboxylic acid?
The IUPAC name of 1,2,3,4,5-pentafluoro-6-prop-1-enylcyclohexa-2,4-diene-1-carboxylic acid (CID 70357081) is 1,2,3,4,5-pentafluoro-6-prop-1-enylcyclohexa-2,4-diene-1-carboxylic acid.
What is the SMILES notation for 1,2,3,4,5-pentafluoro-6-prop-1-enylcyclohexa-2,4-diene-1-carboxylic acid?
The canonical SMILES for 1,2,3,4,5-pentafluoro-6-prop-1-enylcyclohexa-2,4-diene-1-carboxylic acid is CC=CC1C(F)=C(F)C(F)=C(F)C1(F)C(=O)O.
What is the InChIKey of 1,2,3,4,5-pentafluoro-6-prop-1-enylcyclohexa-2,4-diene-1-carboxylic acid?
The InChIKey is XYLVYTNOOLALRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7F5O2/c1-2-3-4-5(11)6(12)7(13)8(14)10(4,15)9(16)17/h2-4H,1H3,(H,16,17).
What are the key properties of 1,2,3,4,5-pentafluoro-6-prop-1-enylcyclohexa-2,4-diene-1-carboxylic acid?
1,2,3,4,5-pentafluoro-6-prop-1-enylcyclohexa-2,4-diene-1-carboxylic acid has a molecular weight of 254.15 g/mol, XLogP of 3.29, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,3,4,5-pentafluoro-6-prop-1-enylcyclohexa-2,4-diene-1-carboxylic acid is sourced from PubChem (CID 70357081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).