1-(2,3-dibromo-3,3-difluoropropyl)-2-fluoro-4-(4-propylphenyl)benzene

C18H17Br2F3 — CID 58077359

IUPAC1-(2,3-dibromo-3,3-difluoropropyl)-2-fluoro-4-(4-propylphenyl)benzene
SMILESCCCc1ccc(-c2ccc(CC(Br)C(F)(F)Br)c(F)c2)cc1
InChIInChI=1S/C18H17Br2F3/c1-2-3-12-4-6-13(7-5-12)14-8-9-15(16(21)10-14)11-17(19)18(20,22)23/h4-10,17H,2-3,11H2,1H3
InChIKeyREFFGVRZWQCZBW-UHFFFAOYSA-N
MW450.14 g/mol
LogP6.74
Rot. Bonds6

About 1-(2,3-dibromo-3,3-difluoropropyl)-2-fluoro-4-(4-propylphenyl)benzene

1-(2,3-dibromo-3,3-difluoropropyl)-2-fluoro-4-(4-propylphenyl)benzene (PubChem CID 58077359) has the molecular formula C18H17Br2F3 and a molecular weight of 450.14 g/mol. Its IUPAC name is 1-(2,3-dibromo-3,3-difluoropropyl)-2-fluoro-4-(4-propylphenyl)benzene.

Molecular Properties

Compound Name1-(2,3-dibromo-3,3-difluoropropyl)-2-fluoro-4-(4-propylphenyl)benzene
PubChem CID58077359
Molecular FormulaC18H17Br2F3
Molecular Weight450.14 g/mol
Exact Mass447.96
IUPAC Name1-(2,3-dibromo-3,3-difluoropropyl)-2-fluoro-4-(4-propylphenyl)benzene
SMILESCCCc1ccc(-c2ccc(CC(Br)C(F)(F)Br)c(F)c2)cc1
InChIInChI=1S/C18H17Br2F3/c1-2-3-12-4-6-13(7-5-12)14-8-9-15(16(21)10-14)11-17(19)18(20,22)23/h4-10,17H,2-3,11H2,1H3
InChIKeyREFFGVRZWQCZBW-UHFFFAOYSA-N
XLogP6.74
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.14
LogP ≤ 56.74
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 1-(2,3-dibromo-3,3-difluoropropyl)-2-fluoro-4-(4-propylphenyl)benzene?
The IUPAC name of 1-(2,3-dibromo-3,3-difluoropropyl)-2-fluoro-4-(4-propylphenyl)benzene (CID 58077359) is 1-(2,3-dibromo-3,3-difluoropropyl)-2-fluoro-4-(4-propylphenyl)benzene.
What is the SMILES notation for 1-(2,3-dibromo-3,3-difluoropropyl)-2-fluoro-4-(4-propylphenyl)benzene?
The canonical SMILES for 1-(2,3-dibromo-3,3-difluoropropyl)-2-fluoro-4-(4-propylphenyl)benzene is CCCc1ccc(-c2ccc(CC(Br)C(F)(F)Br)c(F)c2)cc1.
What is the InChIKey of 1-(2,3-dibromo-3,3-difluoropropyl)-2-fluoro-4-(4-propylphenyl)benzene?
The InChIKey is REFFGVRZWQCZBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17Br2F3/c1-2-3-12-4-6-13(7-5-12)14-8-9-15(16(21)10-14)11-17(19)18(20,22)23/h4-10,17H,2-3,11H2,1H3.
What are the key properties of 1-(2,3-dibromo-3,3-difluoropropyl)-2-fluoro-4-(4-propylphenyl)benzene?
1-(2,3-dibromo-3,3-difluoropropyl)-2-fluoro-4-(4-propylphenyl)benzene has a molecular weight of 450.14 g/mol, XLogP of 6.74, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dibromo-3,3-difluoropropyl)-2-fluoro-4-(4-propylphenyl)benzene is sourced from PubChem (CID 58077359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).