2-(1-bromoethyl)-3-(4-fluorophenyl)chromen-4-one

C17H12BrFO2 — CID 53234761

IUPAC2-(1-bromoethyl)-3-(4-fluorophenyl)chromen-4-one
SMILESCC(Br)c1oc2ccccc2c(=O)c1-c1ccc(F)cc1
InChIInChI=1S/C17H12BrFO2/c1-10(18)17-15(11-6-8-12(19)9-7-11)16(20)13-4-2-3-5-14(13)21-17/h2-10H,1H3
InChIKeyPSXWRCYPQKPHJA-UHFFFAOYSA-N
MW347.18 g/mol
LogP5.05
Rot. Bonds2

About 2-(1-bromoethyl)-3-(4-fluorophenyl)chromen-4-one

2-(1-bromoethyl)-3-(4-fluorophenyl)chromen-4-one (PubChem CID 53234761) has the molecular formula C17H12BrFO2 and a molecular weight of 347.18 g/mol. Its IUPAC name is 2-(1-bromoethyl)-3-(4-fluorophenyl)chromen-4-one.

Molecular Properties

Compound Name2-(1-bromoethyl)-3-(4-fluorophenyl)chromen-4-one
PubChem CID53234761
Molecular FormulaC17H12BrFO2
Molecular Weight347.18 g/mol
Exact Mass346.00
IUPAC Name2-(1-bromoethyl)-3-(4-fluorophenyl)chromen-4-one
SMILESCC(Br)c1oc2ccccc2c(=O)c1-c1ccc(F)cc1
InChIInChI=1S/C17H12BrFO2/c1-10(18)17-15(11-6-8-12(19)9-7-11)16(20)13-4-2-3-5-14(13)21-17/h2-10H,1H3
InChIKeyPSXWRCYPQKPHJA-UHFFFAOYSA-N
XLogP5.05
TPSA30.21 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500347.18
LogP ≤ 55.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 2-(1-bromoethyl)-3-(4-fluorophenyl)chromen-4-one?
The IUPAC name of 2-(1-bromoethyl)-3-(4-fluorophenyl)chromen-4-one (CID 53234761) is 2-(1-bromoethyl)-3-(4-fluorophenyl)chromen-4-one.
What is the SMILES notation for 2-(1-bromoethyl)-3-(4-fluorophenyl)chromen-4-one?
The canonical SMILES for 2-(1-bromoethyl)-3-(4-fluorophenyl)chromen-4-one is CC(Br)c1oc2ccccc2c(=O)c1-c1ccc(F)cc1.
What is the InChIKey of 2-(1-bromoethyl)-3-(4-fluorophenyl)chromen-4-one?
The InChIKey is PSXWRCYPQKPHJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12BrFO2/c1-10(18)17-15(11-6-8-12(19)9-7-11)16(20)13-4-2-3-5-14(13)21-17/h2-10H,1H3.
What are the key properties of 2-(1-bromoethyl)-3-(4-fluorophenyl)chromen-4-one?
2-(1-bromoethyl)-3-(4-fluorophenyl)chromen-4-one has a molecular weight of 347.18 g/mol, XLogP of 5.05, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-bromoethyl)-3-(4-fluorophenyl)chromen-4-one is sourced from PubChem (CID 53234761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).