2-[4-bromo-2-(difluoromethyl)-3,5-difluorophenyl]-1-chloro-6-(4-propylphenyl)naphthalene

C26H18BrClF4 — CID 87369144

IUPAC2-[4-bromo-2-(difluoromethyl)-3,5-difluorophenyl]-1-chloro-6-(4-propylphenyl)naphthalene
SMILESCCCc1ccc(-c2ccc3c(Cl)c(-c4cc(F)c(Br)c(F)c4C(F)F)ccc3c2)cc1
InChIInChI=1S/C26H18BrClF4/c1-2-3-14-4-6-15(7-5-14)16-8-10-18-17(12-16)9-11-19(24(18)28)20-13-21(29)23(27)25(30)22(20)26(31)32/h4-13,26H,2-3H2,1H3
InChIKeyKRUJFKAVTUNPEX-UHFFFAOYSA-N
MW521.78 g/mol
LogP9.76
Rot. Bonds5

About 2-[4-bromo-2-(difluoromethyl)-3,5-difluorophenyl]-1-chloro-6-(4-propylphenyl)naphthalene

2-[4-bromo-2-(difluoromethyl)-3,5-difluorophenyl]-1-chloro-6-(4-propylphenyl)naphthalene (PubChem CID 87369144) has the molecular formula C26H18BrClF4 and a molecular weight of 521.78 g/mol. Its IUPAC name is 2-[4-bromo-2-(difluoromethyl)-3,5-difluorophenyl]-1-chloro-6-(4-propylphenyl)naphthalene.

Molecular Properties

Compound Name2-[4-bromo-2-(difluoromethyl)-3,5-difluorophenyl]-1-chloro-6-(4-propylphenyl)naphthalene
PubChem CID87369144
Molecular FormulaC26H18BrClF4
Molecular Weight521.78 g/mol
Exact Mass520.02
IUPAC Name2-[4-bromo-2-(difluoromethyl)-3,5-difluorophenyl]-1-chloro-6-(4-propylphenyl)naphthalene
SMILESCCCc1ccc(-c2ccc3c(Cl)c(-c4cc(F)c(Br)c(F)c4C(F)F)ccc3c2)cc1
InChIInChI=1S/C26H18BrClF4/c1-2-3-14-4-6-15(7-5-14)16-8-10-18-17(12-16)9-11-19(24(18)28)20-13-21(29)23(27)25(30)22(20)26(31)32/h4-13,26H,2-3H2,1H3
InChIKeyKRUJFKAVTUNPEX-UHFFFAOYSA-N
XLogP9.76
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.78
LogP ≤ 59.76
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

2,7-Dibromo-3,6-bis(4-chloro-2-fluorophenyl)naphthalene
CID 154709390
1-bromo-2-[(Z)-2-[4-[(Z)-2-(2-bromo-5-chlorophenyl)ethenyl]-2,3-difluorophenyl]ethenyl]naphthalene
CID 167713767
3-bromo-1-chloro-2-[(E)-2-phenylethenyl]naphthalene
CID 102300284
2-Bromo-9,10-difluoro-7-hexylphenanthrene
CID 54029070
9,10-Difluoro-2-bromo-7-octylphenanthrene
CID 54084199
1-[4-(4-Bromophenyl)phenyl]-2-[4-(4-chlorophenyl)phenyl]-3-[4-(4-fluorophenyl)phenyl]-6-[4-(4-methylphenyl)phenyl]-4-phenyl-5-[4-[4-(trifluoromethyl)phenyl]phenyl]benzene
CID 54374976
1-Chloro-6-(4-propylphenyl)-2-(3,4,5-trifluorophenyl)naphthalene
CID 59264274
2-[4-[Bromo(difluoro)methyl]-3,5-difluorophenyl]-1-chloro-6-hept-1-ynylnaphthalene
CID 59264277
1-Chloro-6-(4-pentylphenyl)-2-(3,4,5-trifluorophenyl)naphthalene
CID 59264280
1-Chloro-2-(3,5-difluorophenyl)-6-(4-propylphenyl)naphthalene
CID 59264282
2-[4-[Bromo(difluoro)methyl]-3,5-difluorophenyl]-1-chloro-6-(4-propylphenyl)naphthalene
CID 59264285
1-Chloro-6-(4-methylphenyl)-2-(3,4,5-trifluorophenyl)naphthalene
CID 68262827

Frequently Asked Questions

What is the IUPAC name of 2-[4-bromo-2-(difluoromethyl)-3,5-difluorophenyl]-1-chloro-6-(4-propylphenyl)naphthalene?
The IUPAC name of 2-[4-bromo-2-(difluoromethyl)-3,5-difluorophenyl]-1-chloro-6-(4-propylphenyl)naphthalene (CID 87369144) is 2-[4-bromo-2-(difluoromethyl)-3,5-difluorophenyl]-1-chloro-6-(4-propylphenyl)naphthalene.
What is the SMILES notation for 2-[4-bromo-2-(difluoromethyl)-3,5-difluorophenyl]-1-chloro-6-(4-propylphenyl)naphthalene?
The canonical SMILES for 2-[4-bromo-2-(difluoromethyl)-3,5-difluorophenyl]-1-chloro-6-(4-propylphenyl)naphthalene is CCCc1ccc(-c2ccc3c(Cl)c(-c4cc(F)c(Br)c(F)c4C(F)F)ccc3c2)cc1.
What is the InChIKey of 2-[4-bromo-2-(difluoromethyl)-3,5-difluorophenyl]-1-chloro-6-(4-propylphenyl)naphthalene?
The InChIKey is KRUJFKAVTUNPEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H18BrClF4/c1-2-3-14-4-6-15(7-5-14)16-8-10-18-17(12-16)9-11-19(24(18)28)20-13-21(29)23(27)25(30)22(20)26(31)32/h4-13,26H,2-3H2,1H3.
What are the key properties of 2-[4-bromo-2-(difluoromethyl)-3,5-difluorophenyl]-1-chloro-6-(4-propylphenyl)naphthalene?
2-[4-bromo-2-(difluoromethyl)-3,5-difluorophenyl]-1-chloro-6-(4-propylphenyl)naphthalene has a molecular weight of 521.78 g/mol, XLogP of 9.76, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-bromo-2-(difluoromethyl)-3,5-difluorophenyl]-1-chloro-6-(4-propylphenyl)naphthalene is sourced from PubChem (CID 87369144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).