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

C26H18BrClF4 — CID 59264285

IUPAC2-[4-[bromo(difluoro)methyl]-3,5-difluorophenyl]-1-chloro-6-(4-propylphenyl)naphthalene
SMILESCCCc1ccc(-c2ccc3c(Cl)c(-c4cc(F)c(C(F)(F)Br)c(F)c4)ccc3c2)cc1
InChIInChI=1S/C26H18BrClF4/c1-2-3-15-4-6-16(7-5-15)17-8-10-20-18(12-17)9-11-21(25(20)28)19-13-22(29)24(23(30)14-19)26(27,31)32/h4-14H,2-3H2,1H3
InChIKeyFNPKYOJMJZEHTI-UHFFFAOYSA-N
MW521.78 g/mol
LogP9.50
Rot. Bonds5

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

2-[4-[bromo(difluoro)methyl]-3,5-difluorophenyl]-1-chloro-6-(4-propylphenyl)naphthalene (PubChem CID 59264285) has the molecular formula C26H18BrClF4 and a molecular weight of 521.78 g/mol. Its IUPAC name is 2-[4-[bromo(difluoro)methyl]-3,5-difluorophenyl]-1-chloro-6-(4-propylphenyl)naphthalene.

Molecular Properties

Compound Name2-[4-[bromo(difluoro)methyl]-3,5-difluorophenyl]-1-chloro-6-(4-propylphenyl)naphthalene
PubChem CID59264285
Molecular FormulaC26H18BrClF4
Molecular Weight521.78 g/mol
Exact Mass520.02
IUPAC Name2-[4-[bromo(difluoro)methyl]-3,5-difluorophenyl]-1-chloro-6-(4-propylphenyl)naphthalene
SMILESCCCc1ccc(-c2ccc3c(Cl)c(-c4cc(F)c(C(F)(F)Br)c(F)c4)ccc3c2)cc1
InChIInChI=1S/C26H18BrClF4/c1-2-3-15-4-6-16(7-5-15)17-8-10-20-18(12-17)9-11-21(25(20)28)19-13-22(29)24(23(30)14-19)26(27,31)32/h4-14H,2-3H2,1H3
InChIKeyFNPKYOJMJZEHTI-UHFFFAOYSA-N
XLogP9.50
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 ≤ 59.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[bromo(difluoro)methyl]-3,5-difluorophenyl]-1-chloro-6-(4-propylphenyl)naphthalene?
The IUPAC name of 2-[4-[bromo(difluoro)methyl]-3,5-difluorophenyl]-1-chloro-6-(4-propylphenyl)naphthalene (CID 59264285) is 2-[4-[bromo(difluoro)methyl]-3,5-difluorophenyl]-1-chloro-6-(4-propylphenyl)naphthalene.
What is the SMILES notation for 2-[4-[bromo(difluoro)methyl]-3,5-difluorophenyl]-1-chloro-6-(4-propylphenyl)naphthalene?
The canonical SMILES for 2-[4-[bromo(difluoro)methyl]-3,5-difluorophenyl]-1-chloro-6-(4-propylphenyl)naphthalene is CCCc1ccc(-c2ccc3c(Cl)c(-c4cc(F)c(C(F)(F)Br)c(F)c4)ccc3c2)cc1.
What is the InChIKey of 2-[4-[bromo(difluoro)methyl]-3,5-difluorophenyl]-1-chloro-6-(4-propylphenyl)naphthalene?
The InChIKey is FNPKYOJMJZEHTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H18BrClF4/c1-2-3-15-4-6-16(7-5-15)17-8-10-20-18(12-17)9-11-21(25(20)28)19-13-22(29)24(23(30)14-19)26(27,31)32/h4-14H,2-3H2,1H3.
What are the key properties of 2-[4-[bromo(difluoro)methyl]-3,5-difluorophenyl]-1-chloro-6-(4-propylphenyl)naphthalene?
2-[4-[bromo(difluoro)methyl]-3,5-difluorophenyl]-1-chloro-6-(4-propylphenyl)naphthalene has a molecular weight of 521.78 g/mol, XLogP of 9.50, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[bromo(difluoro)methyl]-3,5-difluorophenyl]-1-chloro-6-(4-propylphenyl)naphthalene is sourced from PubChem (CID 59264285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).