2-butyl-5,7-difluoro-6-(4-fluorophenyl)-1,4-dihydronaphthalene

C20H19F3 — CID 139948913

IUPAC2-butyl-5,7-difluoro-6-(4-fluorophenyl)-1,4-dihydronaphthalene
SMILESCCCCC1=CCc2c(cc(F)c(-c3ccc(F)cc3)c2F)C1
InChIInChI=1S/C20H19F3/c1-2-3-4-13-5-10-17-15(11-13)12-18(22)19(20(17)23)14-6-8-16(21)9-7-14/h5-9,12H,2-4,10-11H2,1H3
InChIKeyBIRSPTCCBBMFEI-UHFFFAOYSA-N
MW316.37 g/mol
LogP5.99
Rot. Bonds4

About 2-butyl-5,7-difluoro-6-(4-fluorophenyl)-1,4-dihydronaphthalene

2-butyl-5,7-difluoro-6-(4-fluorophenyl)-1,4-dihydronaphthalene (PubChem CID 139948913) has the molecular formula C20H19F3 and a molecular weight of 316.37 g/mol. Its IUPAC name is 2-butyl-5,7-difluoro-6-(4-fluorophenyl)-1,4-dihydronaphthalene.

Molecular Properties

Compound Name2-butyl-5,7-difluoro-6-(4-fluorophenyl)-1,4-dihydronaphthalene
PubChem CID139948913
Molecular FormulaC20H19F3
Molecular Weight316.37 g/mol
Exact Mass316.14
IUPAC Name2-butyl-5,7-difluoro-6-(4-fluorophenyl)-1,4-dihydronaphthalene
SMILESCCCCC1=CCc2c(cc(F)c(-c3ccc(F)cc3)c2F)C1
InChIInChI=1S/C20H19F3/c1-2-3-4-13-5-10-17-15(11-13)12-18(22)19(20(17)23)14-6-8-16(21)9-7-14/h5-9,12H,2-4,10-11H2,1H3
InChIKeyBIRSPTCCBBMFEI-UHFFFAOYSA-N
XLogP5.99
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500316.37
LogP ≤ 55.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-butyl-5,7-difluoro-6-(4-fluorophenyl)-1,4-dihydronaphthalene?
The IUPAC name of 2-butyl-5,7-difluoro-6-(4-fluorophenyl)-1,4-dihydronaphthalene (CID 139948913) is 2-butyl-5,7-difluoro-6-(4-fluorophenyl)-1,4-dihydronaphthalene.
What is the SMILES notation for 2-butyl-5,7-difluoro-6-(4-fluorophenyl)-1,4-dihydronaphthalene?
The canonical SMILES for 2-butyl-5,7-difluoro-6-(4-fluorophenyl)-1,4-dihydronaphthalene is CCCCC1=CCc2c(cc(F)c(-c3ccc(F)cc3)c2F)C1.
What is the InChIKey of 2-butyl-5,7-difluoro-6-(4-fluorophenyl)-1,4-dihydronaphthalene?
The InChIKey is BIRSPTCCBBMFEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19F3/c1-2-3-4-13-5-10-17-15(11-13)12-18(22)19(20(17)23)14-6-8-16(21)9-7-14/h5-9,12H,2-4,10-11H2,1H3.
What are the key properties of 2-butyl-5,7-difluoro-6-(4-fluorophenyl)-1,4-dihydronaphthalene?
2-butyl-5,7-difluoro-6-(4-fluorophenyl)-1,4-dihydronaphthalene has a molecular weight of 316.37 g/mol, XLogP of 5.99, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-5,7-difluoro-6-(4-fluorophenyl)-1,4-dihydronaphthalene is sourced from PubChem (CID 139948913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).