6-[2-[2,3-difluoro-4-(4-propylphenyl)phenyl]ethyl]-1,2,3-trifluoronaphthalene

C27H21F5 — CID 118858657

IUPAC6-[2-[2,3-difluoro-4-(4-propylphenyl)phenyl]ethyl]-1,2,3-trifluoronaphthalene
SMILESCCCc1ccc(-c2ccc(CCc3ccc4c(F)c(F)c(F)cc4c3)c(F)c2F)cc1
InChIInChI=1S/C27H21F5/c1-2-3-16-4-8-18(9-5-16)21-13-11-19(24(29)25(21)30)10-6-17-7-12-22-20(14-17)15-23(28)27(32)26(22)31/h4-5,7-9,11-15H,2-3,6,10H2,1H3
InChIKeyMZQIHHUUKQEHSW-UHFFFAOYSA-N
MW440.46 g/mol
LogP7.94
Rot. Bonds6

About 6-[2-[2,3-difluoro-4-(4-propylphenyl)phenyl]ethyl]-1,2,3-trifluoronaphthalene

6-[2-[2,3-difluoro-4-(4-propylphenyl)phenyl]ethyl]-1,2,3-trifluoronaphthalene (PubChem CID 118858657) has the molecular formula C27H21F5 and a molecular weight of 440.46 g/mol. Its IUPAC name is 6-[2-[2,3-difluoro-4-(4-propylphenyl)phenyl]ethyl]-1,2,3-trifluoronaphthalene.

Molecular Properties

Compound Name6-[2-[2,3-difluoro-4-(4-propylphenyl)phenyl]ethyl]-1,2,3-trifluoronaphthalene
PubChem CID118858657
Molecular FormulaC27H21F5
Molecular Weight440.46 g/mol
Exact Mass440.16
IUPAC Name6-[2-[2,3-difluoro-4-(4-propylphenyl)phenyl]ethyl]-1,2,3-trifluoronaphthalene
SMILESCCCc1ccc(-c2ccc(CCc3ccc4c(F)c(F)c(F)cc4c3)c(F)c2F)cc1
InChIInChI=1S/C27H21F5/c1-2-3-16-4-8-18(9-5-16)21-13-11-19(24(29)25(21)30)10-6-17-7-12-22-20(14-17)15-23(28)27(32)26(22)31/h4-5,7-9,11-15H,2-3,6,10H2,1H3
InChIKeyMZQIHHUUKQEHSW-UHFFFAOYSA-N
XLogP7.94
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.46
LogP ≤ 57.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

2,3-difluoro-1-(2-fluoro-4-propylphenyl)-4-[4-[2-(3,4,5-trifluorophenyl)ethyl]phenyl]benzene
CID 118858881
1-[4-[2-(2,3-difluoro-4-propylphenyl)ethyl]phenyl]-4-ethyl-2,3-difluorobenzene
CID 58140627
6-[2-[4-(2,3-difluoro-4-propylphenyl)phenoxy]-1,1-difluoroethoxy]-1,2,3-trifluoronaphthalene
CID 118858748
6-[4-(4-butyl-2-fluorophenyl)-2-fluorophenyl]-1,2,3-trifluoronaphthalene
CID 139847281
2,3-difluoro-1-[4-(2-fluoro-4-propylphenyl)phenyl]-4-[2-[3-fluoro-4-(trifluoromethoxy)phenyl]ethyl]benzene
CID 118858770
2,3-difluoro-1-[2-[3-fluoro-4-[(Z)-1,3,3,3-tetrafluoroprop-1-enyl]phenyl]ethyl]-4-(4-propylphenyl)benzene
CID 118858532
1,3-difluoro-6-[2-(2-fluoro-4-propylphenyl)ethyl]-2-(trifluoromethyl)naphthalene
CID 139856544
6-(2,6-difluoro-4-propylphenyl)-1-fluoro-2-[2-(4-fluorophenyl)ethyl]naphthalene
CID 139871753
2,3-difluoro-1-[3-fluoro-4-(trifluoromethoxy)phenyl]-4-[2-(4-propylphenyl)ethyl]benzene
CID 118858642
1,2,3-trifluoro-6-[2-[2-fluoro-4-[2-(2-fluoro-4-propylphenyl)ethyl]phenyl]ethynyl]naphthalene
CID 139859043
2,3-dichloro-1-(4-propylphenyl)-4-[2-(3,4,5-trifluorophenyl)ethyl]benzene
CID 118858550
2-[2-[3,5-difluoro-4-(trifluoromethyl)phenyl]ethyl]-1-fluoro-6-[2-(4-propylphenyl)ethyl]naphthalene
CID 139872661

Frequently Asked Questions

What is the IUPAC name of 6-[2-[2,3-difluoro-4-(4-propylphenyl)phenyl]ethyl]-1,2,3-trifluoronaphthalene?
The IUPAC name of 6-[2-[2,3-difluoro-4-(4-propylphenyl)phenyl]ethyl]-1,2,3-trifluoronaphthalene (CID 118858657) is 6-[2-[2,3-difluoro-4-(4-propylphenyl)phenyl]ethyl]-1,2,3-trifluoronaphthalene.
What is the SMILES notation for 6-[2-[2,3-difluoro-4-(4-propylphenyl)phenyl]ethyl]-1,2,3-trifluoronaphthalene?
The canonical SMILES for 6-[2-[2,3-difluoro-4-(4-propylphenyl)phenyl]ethyl]-1,2,3-trifluoronaphthalene is CCCc1ccc(-c2ccc(CCc3ccc4c(F)c(F)c(F)cc4c3)c(F)c2F)cc1.
What is the InChIKey of 6-[2-[2,3-difluoro-4-(4-propylphenyl)phenyl]ethyl]-1,2,3-trifluoronaphthalene?
The InChIKey is MZQIHHUUKQEHSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21F5/c1-2-3-16-4-8-18(9-5-16)21-13-11-19(24(29)25(21)30)10-6-17-7-12-22-20(14-17)15-23(28)27(32)26(22)31/h4-5,7-9,11-15H,2-3,6,10H2,1H3.
What are the key properties of 6-[2-[2,3-difluoro-4-(4-propylphenyl)phenyl]ethyl]-1,2,3-trifluoronaphthalene?
6-[2-[2,3-difluoro-4-(4-propylphenyl)phenyl]ethyl]-1,2,3-trifluoronaphthalene has a molecular weight of 440.46 g/mol, XLogP of 7.94, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-[2,3-difluoro-4-(4-propylphenyl)phenyl]ethyl]-1,2,3-trifluoronaphthalene is sourced from PubChem (CID 118858657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).