2-(bromomethyl)-3-(2-fluorophenyl)-4H-chromene-4-carbaldehyde

C17H12BrFO2 — CID 174801140

IUPAC2-(bromomethyl)-3-(2-fluorophenyl)-4H-chromene-4-carbaldehyde
SMILESO=CC1C(c2ccccc2F)=C(CBr)Oc2ccccc21
InChIInChI=1S/C17H12BrFO2/c18-9-16-17(12-6-1-3-7-14(12)19)13(10-20)11-5-2-4-8-15(11)21-16/h1-8,10,13H,9H2
InChIKeyIGTFKTYVDTYFIU-UHFFFAOYSA-N
MW347.18 g/mol
LogP4.31
Rot. Bonds3

About 2-(bromomethyl)-3-(2-fluorophenyl)-4H-chromene-4-carbaldehyde

2-(bromomethyl)-3-(2-fluorophenyl)-4H-chromene-4-carbaldehyde (PubChem CID 174801140) has the molecular formula C17H12BrFO2 and a molecular weight of 347.18 g/mol. Its IUPAC name is 2-(bromomethyl)-3-(2-fluorophenyl)-4H-chromene-4-carbaldehyde.

Molecular Properties

Compound Name2-(bromomethyl)-3-(2-fluorophenyl)-4H-chromene-4-carbaldehyde
PubChem CID174801140
Molecular FormulaC17H12BrFO2
Molecular Weight347.18 g/mol
Exact Mass346.00
IUPAC Name2-(bromomethyl)-3-(2-fluorophenyl)-4H-chromene-4-carbaldehyde
SMILESO=CC1C(c2ccccc2F)=C(CBr)Oc2ccccc21
InChIInChI=1S/C17H12BrFO2/c18-9-16-17(12-6-1-3-7-14(12)19)13(10-20)11-5-2-4-8-15(11)21-16/h1-8,10,13H,9H2
InChIKeyIGTFKTYVDTYFIU-UHFFFAOYSA-N
XLogP4.31
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.18
LogP ≤ 54.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(bromomethyl)-3-(2-fluorophenyl)-4H-chromene-4-carbaldehyde?
The IUPAC name of 2-(bromomethyl)-3-(2-fluorophenyl)-4H-chromene-4-carbaldehyde (CID 174801140) is 2-(bromomethyl)-3-(2-fluorophenyl)-4H-chromene-4-carbaldehyde.
What is the SMILES notation for 2-(bromomethyl)-3-(2-fluorophenyl)-4H-chromene-4-carbaldehyde?
The canonical SMILES for 2-(bromomethyl)-3-(2-fluorophenyl)-4H-chromene-4-carbaldehyde is O=CC1C(c2ccccc2F)=C(CBr)Oc2ccccc21.
What is the InChIKey of 2-(bromomethyl)-3-(2-fluorophenyl)-4H-chromene-4-carbaldehyde?
The InChIKey is IGTFKTYVDTYFIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12BrFO2/c18-9-16-17(12-6-1-3-7-14(12)19)13(10-20)11-5-2-4-8-15(11)21-16/h1-8,10,13H,9H2.
What are the key properties of 2-(bromomethyl)-3-(2-fluorophenyl)-4H-chromene-4-carbaldehyde?
2-(bromomethyl)-3-(2-fluorophenyl)-4H-chromene-4-carbaldehyde has a molecular weight of 347.18 g/mol, XLogP of 4.31, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(bromomethyl)-3-(2-fluorophenyl)-4H-chromene-4-carbaldehyde is sourced from PubChem (CID 174801140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).