4-(bromomethyl)-2,3,5,6-tetrafluoro-1-methylcyclohexa-2,4-diene-1-carboxylic acid

C9H7BrF4O2 — CID 69458354

IUPAC4-(bromomethyl)-2,3,5,6-tetrafluoro-1-methylcyclohexa-2,4-diene-1-carboxylic acid
SMILESCC1(C(=O)O)C(F)=C(F)C(CBr)=C(F)C1F
InChIInChI=1S/C9H7BrF4O2/c1-9(8(15)16)6(13)4(11)3(2-10)5(12)7(9)14/h6H,2H2,1H3,(H,15,16)
InChIKeyBTCDFRHUOVLRMH-UHFFFAOYSA-N
MW303.05 g/mol
LogP3.20
Rot. Bonds2

About 4-(bromomethyl)-2,3,5,6-tetrafluoro-1-methylcyclohexa-2,4-diene-1-carboxylic acid

4-(bromomethyl)-2,3,5,6-tetrafluoro-1-methylcyclohexa-2,4-diene-1-carboxylic acid (PubChem CID 69458354) has the molecular formula C9H7BrF4O2 and a molecular weight of 303.05 g/mol. Its IUPAC name is 4-(bromomethyl)-2,3,5,6-tetrafluoro-1-methylcyclohexa-2,4-diene-1-carboxylic acid.

Molecular Properties

Compound Name4-(bromomethyl)-2,3,5,6-tetrafluoro-1-methylcyclohexa-2,4-diene-1-carboxylic acid
PubChem CID69458354
Molecular FormulaC9H7BrF4O2
Molecular Weight303.05 g/mol
Exact Mass301.96
IUPAC Name4-(bromomethyl)-2,3,5,6-tetrafluoro-1-methylcyclohexa-2,4-diene-1-carboxylic acid
SMILESCC1(C(=O)O)C(F)=C(F)C(CBr)=C(F)C1F
InChIInChI=1S/C9H7BrF4O2/c1-9(8(15)16)6(13)4(11)3(2-10)5(12)7(9)14/h6H,2H2,1H3,(H,15,16)
InChIKeyBTCDFRHUOVLRMH-UHFFFAOYSA-N
XLogP3.20
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.05
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(bromomethyl)-2,3,5,6-tetrafluoro-1-methylcyclohexa-2,4-diene-1-carboxylic acid?
The IUPAC name of 4-(bromomethyl)-2,3,5,6-tetrafluoro-1-methylcyclohexa-2,4-diene-1-carboxylic acid (CID 69458354) is 4-(bromomethyl)-2,3,5,6-tetrafluoro-1-methylcyclohexa-2,4-diene-1-carboxylic acid.
What is the SMILES notation for 4-(bromomethyl)-2,3,5,6-tetrafluoro-1-methylcyclohexa-2,4-diene-1-carboxylic acid?
The canonical SMILES for 4-(bromomethyl)-2,3,5,6-tetrafluoro-1-methylcyclohexa-2,4-diene-1-carboxylic acid is CC1(C(=O)O)C(F)=C(F)C(CBr)=C(F)C1F.
What is the InChIKey of 4-(bromomethyl)-2,3,5,6-tetrafluoro-1-methylcyclohexa-2,4-diene-1-carboxylic acid?
The InChIKey is BTCDFRHUOVLRMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7BrF4O2/c1-9(8(15)16)6(13)4(11)3(2-10)5(12)7(9)14/h6H,2H2,1H3,(H,15,16).
What are the key properties of 4-(bromomethyl)-2,3,5,6-tetrafluoro-1-methylcyclohexa-2,4-diene-1-carboxylic acid?
4-(bromomethyl)-2,3,5,6-tetrafluoro-1-methylcyclohexa-2,4-diene-1-carboxylic acid has a molecular weight of 303.05 g/mol, XLogP of 3.20, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(bromomethyl)-2,3,5,6-tetrafluoro-1-methylcyclohexa-2,4-diene-1-carboxylic acid is sourced from PubChem (CID 69458354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).