1-bromo-2-(difluoromethyl)naphthalene;1-bromonaphthalene-2-carbaldehyde

C22H14Br2F2O — CID 161106897

IUPAC1-bromo-2-(difluoromethyl)naphthalene;1-bromonaphthalene-2-carbaldehyde
SMILESFC(F)c1ccc2ccccc2c1Br.O=Cc1ccc2ccccc2c1Br
InChIInChI=1S/C11H7BrF2.C11H7BrO/c12-10-8-4-2-1-3-7(8)5-6-9(10)11(13)14;12-11-9(7-13)6-5-8-3-1-2-4-10(8)11/h1-6,11H;1-7H
InChIKeyUJEAOECUUNRUQT-UHFFFAOYSA-N
MW492.16 g/mol
LogP7.95
Rot. Bonds2

About 1-bromo-2-(difluoromethyl)naphthalene;1-bromonaphthalene-2-carbaldehyde

1-bromo-2-(difluoromethyl)naphthalene;1-bromonaphthalene-2-carbaldehyde (PubChem CID 161106897) has the molecular formula C22H14Br2F2O and a molecular weight of 492.16 g/mol. Its IUPAC name is 1-bromo-2-(difluoromethyl)naphthalene;1-bromonaphthalene-2-carbaldehyde.

Molecular Properties

Compound Name1-bromo-2-(difluoromethyl)naphthalene;1-bromonaphthalene-2-carbaldehyde
PubChem CID161106897
Molecular FormulaC22H14Br2F2O
Molecular Weight492.16 g/mol
Exact Mass489.94
IUPAC Name1-bromo-2-(difluoromethyl)naphthalene;1-bromonaphthalene-2-carbaldehyde
SMILESFC(F)c1ccc2ccccc2c1Br.O=Cc1ccc2ccccc2c1Br
InChIInChI=1S/C11H7BrF2.C11H7BrO/c12-10-8-4-2-1-3-7(8)5-6-9(10)11(13)14;12-11-9(7-13)6-5-8-3-1-2-4-10(8)11/h1-6,11H;1-7H
InChIKeyUJEAOECUUNRUQT-UHFFFAOYSA-N
XLogP7.95
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.16
LogP ≤ 57.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-bromo-2-(difluoromethyl)naphthalene;1-bromonaphthalene-2-carbaldehyde?
The IUPAC name of 1-bromo-2-(difluoromethyl)naphthalene;1-bromonaphthalene-2-carbaldehyde (CID 161106897) is 1-bromo-2-(difluoromethyl)naphthalene;1-bromonaphthalene-2-carbaldehyde.
What is the SMILES notation for 1-bromo-2-(difluoromethyl)naphthalene;1-bromonaphthalene-2-carbaldehyde?
The canonical SMILES for 1-bromo-2-(difluoromethyl)naphthalene;1-bromonaphthalene-2-carbaldehyde is FC(F)c1ccc2ccccc2c1Br.O=Cc1ccc2ccccc2c1Br.
What is the InChIKey of 1-bromo-2-(difluoromethyl)naphthalene;1-bromonaphthalene-2-carbaldehyde?
The InChIKey is UJEAOECUUNRUQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7BrF2.C11H7BrO/c12-10-8-4-2-1-3-7(8)5-6-9(10)11(13)14;12-11-9(7-13)6-5-8-3-1-2-4-10(8)11/h1-6,11H;1-7H.
What are the key properties of 1-bromo-2-(difluoromethyl)naphthalene;1-bromonaphthalene-2-carbaldehyde?
1-bromo-2-(difluoromethyl)naphthalene;1-bromonaphthalene-2-carbaldehyde has a molecular weight of 492.16 g/mol, XLogP of 7.95, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-2-(difluoromethyl)naphthalene;1-bromonaphthalene-2-carbaldehyde is sourced from PubChem (CID 161106897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).