4-[(3-bromo-4-fluorophenyl)methyl]-4-(bromomethyl)-2,3-dihydro-1H-naphthalene

C18H17Br2F — CID 66048537

IUPAC4-[(3-bromo-4-fluorophenyl)methyl]-4-(bromomethyl)-2,3-dihydro-1H-naphthalene
SMILESFc1ccc(CC2(CBr)CCCc3ccccc32)cc1Br
InChIInChI=1S/C18H17Br2F/c19-12-18(11-13-7-8-17(21)16(20)10-13)9-3-5-14-4-1-2-6-15(14)18/h1-2,4,6-8,10H,3,5,9,11-12H2
InChIKeyYMDBNJXUDRSICR-UHFFFAOYSA-N
MW412.14 g/mol
LogP5.80
Rot. Bonds3

About 4-[(3-bromo-4-fluorophenyl)methyl]-4-(bromomethyl)-2,3-dihydro-1H-naphthalene

4-[(3-bromo-4-fluorophenyl)methyl]-4-(bromomethyl)-2,3-dihydro-1H-naphthalene (PubChem CID 66048537) has the molecular formula C18H17Br2F and a molecular weight of 412.14 g/mol. Its IUPAC name is 4-[(3-bromo-4-fluorophenyl)methyl]-4-(bromomethyl)-2,3-dihydro-1H-naphthalene.

Molecular Properties

Compound Name4-[(3-bromo-4-fluorophenyl)methyl]-4-(bromomethyl)-2,3-dihydro-1H-naphthalene
PubChem CID66048537
Molecular FormulaC18H17Br2F
Molecular Weight412.14 g/mol
Exact Mass409.97
IUPAC Name4-[(3-bromo-4-fluorophenyl)methyl]-4-(bromomethyl)-2,3-dihydro-1H-naphthalene
SMILESFc1ccc(CC2(CBr)CCCc3ccccc32)cc1Br
InChIInChI=1S/C18H17Br2F/c19-12-18(11-13-7-8-17(21)16(20)10-13)9-3-5-14-4-1-2-6-15(14)18/h1-2,4,6-8,10H,3,5,9,11-12H2
InChIKeyYMDBNJXUDRSICR-UHFFFAOYSA-N
XLogP5.80
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.14
LogP ≤ 55.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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 4-[(3-bromo-4-fluorophenyl)methyl]-4-(bromomethyl)-2,3-dihydro-1H-naphthalene?
The IUPAC name of 4-[(3-bromo-4-fluorophenyl)methyl]-4-(bromomethyl)-2,3-dihydro-1H-naphthalene (CID 66048537) is 4-[(3-bromo-4-fluorophenyl)methyl]-4-(bromomethyl)-2,3-dihydro-1H-naphthalene.
What is the SMILES notation for 4-[(3-bromo-4-fluorophenyl)methyl]-4-(bromomethyl)-2,3-dihydro-1H-naphthalene?
The canonical SMILES for 4-[(3-bromo-4-fluorophenyl)methyl]-4-(bromomethyl)-2,3-dihydro-1H-naphthalene is Fc1ccc(CC2(CBr)CCCc3ccccc32)cc1Br.
What is the InChIKey of 4-[(3-bromo-4-fluorophenyl)methyl]-4-(bromomethyl)-2,3-dihydro-1H-naphthalene?
The InChIKey is YMDBNJXUDRSICR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17Br2F/c19-12-18(11-13-7-8-17(21)16(20)10-13)9-3-5-14-4-1-2-6-15(14)18/h1-2,4,6-8,10H,3,5,9,11-12H2.
What are the key properties of 4-[(3-bromo-4-fluorophenyl)methyl]-4-(bromomethyl)-2,3-dihydro-1H-naphthalene?
4-[(3-bromo-4-fluorophenyl)methyl]-4-(bromomethyl)-2,3-dihydro-1H-naphthalene has a molecular weight of 412.14 g/mol, XLogP of 5.80, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-bromo-4-fluorophenyl)methyl]-4-(bromomethyl)-2,3-dihydro-1H-naphthalene is sourced from PubChem (CID 66048537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).