3-butyl-7-(2,3-difluoro-4-methoxyphenyl)-8-fluoro-1,2-dihydronaphthalene

C21H21F3O — CID 139960444

IUPAC3-butyl-7-(2,3-difluoro-4-methoxyphenyl)-8-fluoro-1,2-dihydronaphthalene
SMILESCCCCC1=Cc2ccc(-c3ccc(OC)c(F)c3F)c(F)c2CC1
InChIInChI=1S/C21H21F3O/c1-3-4-5-13-6-8-15-14(12-13)7-9-16(19(15)22)17-10-11-18(25-2)21(24)20(17)23/h7,9-12H,3-6,8H2,1-2H3
InChIKeyAUWRWJOEKORBKP-UHFFFAOYSA-N
MW346.39 g/mol
LogP6.30
Rot. Bonds5

About 3-butyl-7-(2,3-difluoro-4-methoxyphenyl)-8-fluoro-1,2-dihydronaphthalene

3-butyl-7-(2,3-difluoro-4-methoxyphenyl)-8-fluoro-1,2-dihydronaphthalene (PubChem CID 139960444) has the molecular formula C21H21F3O and a molecular weight of 346.39 g/mol. Its IUPAC name is 3-butyl-7-(2,3-difluoro-4-methoxyphenyl)-8-fluoro-1,2-dihydronaphthalene.

Molecular Properties

Compound Name3-butyl-7-(2,3-difluoro-4-methoxyphenyl)-8-fluoro-1,2-dihydronaphthalene
PubChem CID139960444
Molecular FormulaC21H21F3O
Molecular Weight346.39 g/mol
Exact Mass346.15
IUPAC Name3-butyl-7-(2,3-difluoro-4-methoxyphenyl)-8-fluoro-1,2-dihydronaphthalene
SMILESCCCCC1=Cc2ccc(-c3ccc(OC)c(F)c3F)c(F)c2CC1
InChIInChI=1S/C21H21F3O/c1-3-4-5-13-6-8-15-14(12-13)7-9-16(19(15)22)17-10-11-18(25-2)21(24)20(17)23/h7,9-12H,3-6,8H2,1-2H3
InChIKeyAUWRWJOEKORBKP-UHFFFAOYSA-N
XLogP6.30
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500346.39
LogP ≤ 56.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

7-(2,3-difluoro-4-methoxyphenyl)-8-fluoro-3-heptyl-1,2-dihydronaphthalene
CID 139960473
3-(4-butyl-2,3-difluorophenyl)-7-(2,3-difluoro-4-methoxyphenyl)-8-fluoro-1,2-dihydronaphthalene
CID 139960432
7-(2,3-difluorophenyl)-8-fluoro-3-hexyl-1,2-dihydronaphthalene
CID 139960597
8-fluoro-3-hexyl-7-(trifluoromethoxy)-1,2-dihydronaphthalene
CID 139960330
3-[2-(4-butylcyclohexyl)ethyl]-7-(2,3-difluorophenyl)-8-fluoro-1,2-dihydronaphthalene
CID 139960499
8-fluoro-7-[3-fluoro-4-(trifluoromethoxy)phenyl]-3-propyl-1,2-dihydronaphthalene
CID 139960579
7-(2,3-difluorophenyl)-8-fluoro-3-[2-(4-hexylcyclohexyl)ethyl]-1,2-dihydronaphthalene
CID 139960552
3-(4-butyl-2,3-difluorophenyl)-7-(2,3-difluoro-4-methoxyphenyl)-6-fluoro-1,2-dihydronaphthalene
CID 139961395
7-[3,5-difluoro-4-(trifluoromethoxy)phenyl]-8-fluoro-3-[2-(4-hexylcyclohexyl)ethyl]-1,2-dihydronaphthalene
CID 139960524
3-(4-butyl-2,3-difluorophenyl)-7-ethyl-8-fluoro-1,2-dihydronaphthalene
CID 139960469
8-fluoro-7-[3-fluoro-4-(trifluoromethoxy)phenyl]-3-[2-(4-propylcyclohexyl)ethyl]-1,2-dihydronaphthalene
CID 139960658
1-butoxy-2,3-difluoro-4-methoxybenzene
CID 118933366

Frequently Asked Questions

What is the IUPAC name of 3-butyl-7-(2,3-difluoro-4-methoxyphenyl)-8-fluoro-1,2-dihydronaphthalene?
The IUPAC name of 3-butyl-7-(2,3-difluoro-4-methoxyphenyl)-8-fluoro-1,2-dihydronaphthalene (CID 139960444) is 3-butyl-7-(2,3-difluoro-4-methoxyphenyl)-8-fluoro-1,2-dihydronaphthalene.
What is the SMILES notation for 3-butyl-7-(2,3-difluoro-4-methoxyphenyl)-8-fluoro-1,2-dihydronaphthalene?
The canonical SMILES for 3-butyl-7-(2,3-difluoro-4-methoxyphenyl)-8-fluoro-1,2-dihydronaphthalene is CCCCC1=Cc2ccc(-c3ccc(OC)c(F)c3F)c(F)c2CC1.
What is the InChIKey of 3-butyl-7-(2,3-difluoro-4-methoxyphenyl)-8-fluoro-1,2-dihydronaphthalene?
The InChIKey is AUWRWJOEKORBKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F3O/c1-3-4-5-13-6-8-15-14(12-13)7-9-16(19(15)22)17-10-11-18(25-2)21(24)20(17)23/h7,9-12H,3-6,8H2,1-2H3.
What are the key properties of 3-butyl-7-(2,3-difluoro-4-methoxyphenyl)-8-fluoro-1,2-dihydronaphthalene?
3-butyl-7-(2,3-difluoro-4-methoxyphenyl)-8-fluoro-1,2-dihydronaphthalene has a molecular weight of 346.39 g/mol, XLogP of 6.30, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butyl-7-(2,3-difluoro-4-methoxyphenyl)-8-fluoro-1,2-dihydronaphthalene is sourced from PubChem (CID 139960444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).