2-butyl-7-fluoro-6-(3,4,5-trifluorophenyl)-1,4-dihydronaphthalene

C20H18F4 — CID 139961543

IUPAC2-butyl-7-fluoro-6-(3,4,5-trifluorophenyl)-1,4-dihydronaphthalene
SMILESCCCCC1=CCc2cc(-c3cc(F)c(F)c(F)c3)c(F)cc2C1
InChIInChI=1S/C20H18F4/c1-2-3-4-12-5-6-13-8-16(17(21)9-14(13)7-12)15-10-18(22)20(24)19(23)11-15/h5,8-11H,2-4,6-7H2,1H3
InChIKeySPFOCXDJCLWDQS-UHFFFAOYSA-N
MW334.36 g/mol
LogP6.13
Rot. Bonds4

About 2-butyl-7-fluoro-6-(3,4,5-trifluorophenyl)-1,4-dihydronaphthalene

2-butyl-7-fluoro-6-(3,4,5-trifluorophenyl)-1,4-dihydronaphthalene (PubChem CID 139961543) has the molecular formula C20H18F4 and a molecular weight of 334.36 g/mol. Its IUPAC name is 2-butyl-7-fluoro-6-(3,4,5-trifluorophenyl)-1,4-dihydronaphthalene.

Molecular Properties

Compound Name2-butyl-7-fluoro-6-(3,4,5-trifluorophenyl)-1,4-dihydronaphthalene
PubChem CID139961543
Molecular FormulaC20H18F4
Molecular Weight334.36 g/mol
Exact Mass334.13
IUPAC Name2-butyl-7-fluoro-6-(3,4,5-trifluorophenyl)-1,4-dihydronaphthalene
SMILESCCCCC1=CCc2cc(-c3cc(F)c(F)c(F)c3)c(F)cc2C1
InChIInChI=1S/C20H18F4/c1-2-3-4-12-5-6-13-8-16(17(21)9-14(13)7-12)15-10-18(22)20(24)19(23)11-15/h5,8-11H,2-4,6-7H2,1H3
InChIKeySPFOCXDJCLWDQS-UHFFFAOYSA-N
XLogP6.13
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500334.36
LogP ≤ 56.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2-(4-butylphenyl)-7-fluoro-6-(3,4,5-trifluorophenyl)-1,4-dihydronaphthalene
CID 139961496
5-fluoro-2-hexyl-6-(3,4,5-trifluorophenyl)-1,4-dihydronaphthalene
CID 139960719
6-(4-ethyl-2,3-difluorophenyl)-7-fluoro-2-hexyl-1,4-dihydronaphthalene
CID 139961545
3-butyl-6-fluoro-7-(3,4,5-trifluorophenyl)-1,2-dihydronaphthalene
CID 139961465
2-(4-ethylphenyl)-7-fluoro-6-(3,4,5-trifluorophenyl)-1,4-dihydronaphthalene
CID 139961745
2-butyl-7-fluoro-1,4-dihydronaphthalene
CID 139961729
2-(4-butylphenyl)-7-fluoro-6-(4-fluorophenyl)-1,4-dihydronaphthalene
CID 139961504
2-butyl-5,7-difluoro-6-(4-fluorophenyl)-1,4-dihydronaphthalene
CID 139948913
5,7-difluoro-2-[2-(4-hexylcyclohexyl)ethyl]-6-(3,4,5-trifluorophenyl)-1,4-dihydronaphthalene
CID 139948696
2-(4-butylphenyl)-6-(4-ethyl-2,3-difluorophenyl)-7-fluoro-1,4-dihydronaphthalene
CID 139961493
2-(4-butylphenyl)-6,7-difluoro-1,4-dihydronaphthalene
CID 139961655
6-[3,5-difluoro-4-(trifluoromethoxy)phenyl]-7-fluoro-2-(2-fluoro-4-pentylphenyl)-1,4-dihydronaphthalene
CID 139961732

Frequently Asked Questions

What is the IUPAC name of 2-butyl-7-fluoro-6-(3,4,5-trifluorophenyl)-1,4-dihydronaphthalene?
The IUPAC name of 2-butyl-7-fluoro-6-(3,4,5-trifluorophenyl)-1,4-dihydronaphthalene (CID 139961543) is 2-butyl-7-fluoro-6-(3,4,5-trifluorophenyl)-1,4-dihydronaphthalene.
What is the SMILES notation for 2-butyl-7-fluoro-6-(3,4,5-trifluorophenyl)-1,4-dihydronaphthalene?
The canonical SMILES for 2-butyl-7-fluoro-6-(3,4,5-trifluorophenyl)-1,4-dihydronaphthalene is CCCCC1=CCc2cc(-c3cc(F)c(F)c(F)c3)c(F)cc2C1.
What is the InChIKey of 2-butyl-7-fluoro-6-(3,4,5-trifluorophenyl)-1,4-dihydronaphthalene?
The InChIKey is SPFOCXDJCLWDQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F4/c1-2-3-4-12-5-6-13-8-16(17(21)9-14(13)7-12)15-10-18(22)20(24)19(23)11-15/h5,8-11H,2-4,6-7H2,1H3.
What are the key properties of 2-butyl-7-fluoro-6-(3,4,5-trifluorophenyl)-1,4-dihydronaphthalene?
2-butyl-7-fluoro-6-(3,4,5-trifluorophenyl)-1,4-dihydronaphthalene has a molecular weight of 334.36 g/mol, XLogP of 6.13, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-7-fluoro-6-(3,4,5-trifluorophenyl)-1,4-dihydronaphthalene is sourced from PubChem (CID 139961543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).