1,4-difluorobenzene;formyl 1,3-benzodioxole-5-carboxylate

C15H10F2O5 — CID 174580604

IUPAC1,4-difluorobenzene;formyl 1,3-benzodioxole-5-carboxylate
SMILESFc1ccc(F)cc1.O=COC(=O)c1ccc2c(c1)OCO2
InChIInChI=1S/C9H6O5.C6H4F2/c10-4-12-9(11)6-1-2-7-8(3-6)14-5-13-7;7-5-1-2-6(8)4-3-5/h1-4H,5H2;1-4H
InChIKeyNICMAEZAIOBCJA-UHFFFAOYSA-N
MW308.24 g/mol
LogP2.69
Rot. Bonds2

About 1,4-difluorobenzene;formyl 1,3-benzodioxole-5-carboxylate

1,4-difluorobenzene;formyl 1,3-benzodioxole-5-carboxylate (PubChem CID 174580604) has the molecular formula C15H10F2O5 and a molecular weight of 308.24 g/mol. Its IUPAC name is 1,4-difluorobenzene;formyl 1,3-benzodioxole-5-carboxylate.

Molecular Properties

Compound Name1,4-difluorobenzene;formyl 1,3-benzodioxole-5-carboxylate
PubChem CID174580604
Molecular FormulaC15H10F2O5
Molecular Weight308.24 g/mol
Exact Mass308.05
IUPAC Name1,4-difluorobenzene;formyl 1,3-benzodioxole-5-carboxylate
SMILESFc1ccc(F)cc1.O=COC(=O)c1ccc2c(c1)OCO2
InChIInChI=1S/C9H6O5.C6H4F2/c10-4-12-9(11)6-1-2-7-8(3-6)14-5-13-7;7-5-1-2-6(8)4-3-5/h1-4H,5H2;1-4H
InChIKeyNICMAEZAIOBCJA-UHFFFAOYSA-N
XLogP2.69
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.24
LogP ≤ 52.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

1-(1,3-benzodioxol-5-yl)-2-(4-fluorophenyl)-2-hydroxyethanone
CID 54204893
1,3-benzodioxol-5-yl-(2,5-difluorophenyl)methanone
CID 43337477
1,3-benzodioxol-5-yl-(2,4,6-trifluorophenyl)methanone
CID 43338555
N-[4-(4-fluoroanilino)phenyl]-1,3-benzodioxole-5-carboxamide
CID 112986861
2-(1,3-benzodioxol-5-yloxy)-1-(4-fluorophenyl)propan-1-one
CID 43413295
[3-[(Z)-[(4-fluorobenzoyl)hydrazinylidene]methyl]phenyl] 1,3-benzodioxole-5-carboxylate
CID 5436128
[(2S)-1-[2-(4-fluorophenyl)ethylamino]-1-oxopropan-2-yl] 1,3-benzodioxole-5-carboxylate
CID 8012575
(4-fluorophenyl)methyl 3,4-dihydro-2H-1,5-benzodioxepine-7-carboxylate
CID 39817576
CID 59303845
CID 59303845
(5-fluoro-6-oxo-1H-pyrimidin-2-yl) 1,3-benzodioxole-5-carboxylate
CID 70613363
3-hydroxypropyl 1,3-benzodioxole-5-carboxylate
CID 116863000
N'-(1,3-benzodioxol-5-yl)-3-(4-fluorophenyl)-3-oxopropanimidamide
CID 58608744

Frequently Asked Questions

What is the IUPAC name of 1,4-difluorobenzene;formyl 1,3-benzodioxole-5-carboxylate?
The IUPAC name of 1,4-difluorobenzene;formyl 1,3-benzodioxole-5-carboxylate (CID 174580604) is 1,4-difluorobenzene;formyl 1,3-benzodioxole-5-carboxylate.
What is the SMILES notation for 1,4-difluorobenzene;formyl 1,3-benzodioxole-5-carboxylate?
The canonical SMILES for 1,4-difluorobenzene;formyl 1,3-benzodioxole-5-carboxylate is Fc1ccc(F)cc1.O=COC(=O)c1ccc2c(c1)OCO2.
What is the InChIKey of 1,4-difluorobenzene;formyl 1,3-benzodioxole-5-carboxylate?
The InChIKey is NICMAEZAIOBCJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6O5.C6H4F2/c10-4-12-9(11)6-1-2-7-8(3-6)14-5-13-7;7-5-1-2-6(8)4-3-5/h1-4H,5H2;1-4H.
What are the key properties of 1,4-difluorobenzene;formyl 1,3-benzodioxole-5-carboxylate?
1,4-difluorobenzene;formyl 1,3-benzodioxole-5-carboxylate has a molecular weight of 308.24 g/mol, XLogP of 2.69, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-difluorobenzene;formyl 1,3-benzodioxole-5-carboxylate is sourced from PubChem (CID 174580604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).