2-[bromo(difluoro)methyl]-5-[2-chloro-6-fluoro-4-(4-propylphenyl)phenyl]-1,3-difluorobenzene

C22H15BrClF5 — CID 59303993

IUPAC2-[bromo(difluoro)methyl]-5-[2-chloro-6-fluoro-4-(4-propylphenyl)phenyl]-1,3-difluorobenzene
SMILESCCCc1ccc(-c2cc(F)c(-c3cc(F)c(C(F)(F)Br)c(F)c3)c(Cl)c2)cc1
InChIInChI=1S/C22H15BrClF5/c1-2-3-12-4-6-13(7-5-12)14-8-16(24)20(17(25)9-14)15-10-18(26)21(19(27)11-15)22(23,28)29/h4-11H,2-3H2,1H3
InChIKeyRWTTYHSYWYBIMF-UHFFFAOYSA-N
MW489.71 g/mol
LogP8.49
Rot. Bonds5

About 2-[bromo(difluoro)methyl]-5-[2-chloro-6-fluoro-4-(4-propylphenyl)phenyl]-1,3-difluorobenzene

2-[bromo(difluoro)methyl]-5-[2-chloro-6-fluoro-4-(4-propylphenyl)phenyl]-1,3-difluorobenzene (PubChem CID 59303993) has the molecular formula C22H15BrClF5 and a molecular weight of 489.71 g/mol. Its IUPAC name is 2-[bromo(difluoro)methyl]-5-[2-chloro-6-fluoro-4-(4-propylphenyl)phenyl]-1,3-difluorobenzene.

Molecular Properties

Compound Name2-[bromo(difluoro)methyl]-5-[2-chloro-6-fluoro-4-(4-propylphenyl)phenyl]-1,3-difluorobenzene
PubChem CID59303993
Molecular FormulaC22H15BrClF5
Molecular Weight489.71 g/mol
Exact Mass488.00
IUPAC Name2-[bromo(difluoro)methyl]-5-[2-chloro-6-fluoro-4-(4-propylphenyl)phenyl]-1,3-difluorobenzene
SMILESCCCc1ccc(-c2cc(F)c(-c3cc(F)c(C(F)(F)Br)c(F)c3)c(Cl)c2)cc1
InChIInChI=1S/C22H15BrClF5/c1-2-3-12-4-6-13(7-5-12)14-8-16(24)20(17(25)9-14)15-10-18(26)21(19(27)11-15)22(23,28)29/h4-11H,2-3H2,1H3
InChIKeyRWTTYHSYWYBIMF-UHFFFAOYSA-N
XLogP8.49
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.71
LogP ≤ 58.49
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-[bromo(difluoro)methyl]-5-[2-chloro-6-fluoro-4-(4-propylphenyl)phenyl]-1,3-difluorobenzene?
The IUPAC name of 2-[bromo(difluoro)methyl]-5-[2-chloro-6-fluoro-4-(4-propylphenyl)phenyl]-1,3-difluorobenzene (CID 59303993) is 2-[bromo(difluoro)methyl]-5-[2-chloro-6-fluoro-4-(4-propylphenyl)phenyl]-1,3-difluorobenzene.
What is the SMILES notation for 2-[bromo(difluoro)methyl]-5-[2-chloro-6-fluoro-4-(4-propylphenyl)phenyl]-1,3-difluorobenzene?
The canonical SMILES for 2-[bromo(difluoro)methyl]-5-[2-chloro-6-fluoro-4-(4-propylphenyl)phenyl]-1,3-difluorobenzene is CCCc1ccc(-c2cc(F)c(-c3cc(F)c(C(F)(F)Br)c(F)c3)c(Cl)c2)cc1.
What is the InChIKey of 2-[bromo(difluoro)methyl]-5-[2-chloro-6-fluoro-4-(4-propylphenyl)phenyl]-1,3-difluorobenzene?
The InChIKey is RWTTYHSYWYBIMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15BrClF5/c1-2-3-12-4-6-13(7-5-12)14-8-16(24)20(17(25)9-14)15-10-18(26)21(19(27)11-15)22(23,28)29/h4-11H,2-3H2,1H3.
What are the key properties of 2-[bromo(difluoro)methyl]-5-[2-chloro-6-fluoro-4-(4-propylphenyl)phenyl]-1,3-difluorobenzene?
2-[bromo(difluoro)methyl]-5-[2-chloro-6-fluoro-4-(4-propylphenyl)phenyl]-1,3-difluorobenzene has a molecular weight of 489.71 g/mol, XLogP of 8.49, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[bromo(difluoro)methyl]-5-[2-chloro-6-fluoro-4-(4-propylphenyl)phenyl]-1,3-difluorobenzene is sourced from PubChem (CID 59303993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).