2-(6-bromo-3,4-dihydro-1H-naphthalen-2-ylidene)-2-fluoroacetic acid

C12H10BrFO2 — CID 79729545

IUPAC2-(6-bromo-3,4-dihydro-1H-naphthalen-2-ylidene)-2-fluoroacetic acid
SMILESO=C(O)C(F)=C1CCc2cc(Br)ccc2C1
InChIInChI=1S/C12H10BrFO2/c13-10-4-3-7-5-9(11(14)12(15)16)2-1-8(7)6-10/h3-4,6H,1-2,5H2,(H,15,16)
InChIKeyJALBDWJRGCHGSN-UHFFFAOYSA-N
MW285.11 g/mol
LogP3.25
Rot. Bonds1

About 2-(6-bromo-3,4-dihydro-1H-naphthalen-2-ylidene)-2-fluoroacetic acid

2-(6-bromo-3,4-dihydro-1H-naphthalen-2-ylidene)-2-fluoroacetic acid (PubChem CID 79729545) has the molecular formula C12H10BrFO2 and a molecular weight of 285.11 g/mol. Its IUPAC name is 2-(6-bromo-3,4-dihydro-1H-naphthalen-2-ylidene)-2-fluoroacetic acid.

Molecular Properties

Compound Name2-(6-bromo-3,4-dihydro-1H-naphthalen-2-ylidene)-2-fluoroacetic acid
PubChem CID79729545
Molecular FormulaC12H10BrFO2
Molecular Weight285.11 g/mol
Exact Mass283.98
IUPAC Name2-(6-bromo-3,4-dihydro-1H-naphthalen-2-ylidene)-2-fluoroacetic acid
SMILESO=C(O)C(F)=C1CCc2cc(Br)ccc2C1
InChIInChI=1S/C12H10BrFO2/c13-10-4-3-7-5-9(11(14)12(15)16)2-1-8(7)6-10/h3-4,6H,1-2,5H2,(H,15,16)
InChIKeyJALBDWJRGCHGSN-UHFFFAOYSA-N
XLogP3.25
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.11
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(6-bromo-3,4-dihydro-1H-naphthalen-2-ylidene)-2-fluoroacetic acid?
The IUPAC name of 2-(6-bromo-3,4-dihydro-1H-naphthalen-2-ylidene)-2-fluoroacetic acid (CID 79729545) is 2-(6-bromo-3,4-dihydro-1H-naphthalen-2-ylidene)-2-fluoroacetic acid.
What is the SMILES notation for 2-(6-bromo-3,4-dihydro-1H-naphthalen-2-ylidene)-2-fluoroacetic acid?
The canonical SMILES for 2-(6-bromo-3,4-dihydro-1H-naphthalen-2-ylidene)-2-fluoroacetic acid is O=C(O)C(F)=C1CCc2cc(Br)ccc2C1.
What is the InChIKey of 2-(6-bromo-3,4-dihydro-1H-naphthalen-2-ylidene)-2-fluoroacetic acid?
The InChIKey is JALBDWJRGCHGSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10BrFO2/c13-10-4-3-7-5-9(11(14)12(15)16)2-1-8(7)6-10/h3-4,6H,1-2,5H2,(H,15,16).
What are the key properties of 2-(6-bromo-3,4-dihydro-1H-naphthalen-2-ylidene)-2-fluoroacetic acid?
2-(6-bromo-3,4-dihydro-1H-naphthalen-2-ylidene)-2-fluoroacetic acid has a molecular weight of 285.11 g/mol, XLogP of 3.25, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-bromo-3,4-dihydro-1H-naphthalen-2-ylidene)-2-fluoroacetic acid is sourced from PubChem (CID 79729545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).