1-(3-bromophenyl)-1-[2-(dimethylamino)phenyl]-2,2,3,3,3-pentafluoropropan-1-ol

C17H15BrF5NO — CID 162511672

IUPAC1-(3-bromophenyl)-1-[2-(dimethylamino)phenyl]-2,2,3,3,3-pentafluoropropan-1-ol
SMILESCN(C)c1ccccc1C(O)(c1cccc(Br)c1)C(F)(F)C(F)(F)F
InChIInChI=1S/C17H15BrF5NO/c1-24(2)14-9-4-3-8-13(14)15(25,16(19,20)17(21,22)23)11-6-5-7-12(18)10-11/h3-10,25H,1-2H3
InChIKeyCPEVEWQOSNNHCW-UHFFFAOYSA-N
MW424.21 g/mol
LogP4.95
Rot. Bonds4

About 1-(3-bromophenyl)-1-[2-(dimethylamino)phenyl]-2,2,3,3,3-pentafluoropropan-1-ol

1-(3-bromophenyl)-1-[2-(dimethylamino)phenyl]-2,2,3,3,3-pentafluoropropan-1-ol (PubChem CID 162511672) has the molecular formula C17H15BrF5NO and a molecular weight of 424.21 g/mol. Its IUPAC name is 1-(3-bromophenyl)-1-[2-(dimethylamino)phenyl]-2,2,3,3,3-pentafluoropropan-1-ol.

Molecular Properties

Compound Name1-(3-bromophenyl)-1-[2-(dimethylamino)phenyl]-2,2,3,3,3-pentafluoropropan-1-ol
PubChem CID162511672
Molecular FormulaC17H15BrF5NO
Molecular Weight424.21 g/mol
Exact Mass423.03
IUPAC Name1-(3-bromophenyl)-1-[2-(dimethylamino)phenyl]-2,2,3,3,3-pentafluoropropan-1-ol
SMILESCN(C)c1ccccc1C(O)(c1cccc(Br)c1)C(F)(F)C(F)(F)F
InChIInChI=1S/C17H15BrF5NO/c1-24(2)14-9-4-3-8-13(14)15(25,16(19,20)17(21,22)23)11-6-5-7-12(18)10-11/h3-10,25H,1-2H3
InChIKeyCPEVEWQOSNNHCW-UHFFFAOYSA-N
XLogP4.95
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.21
LogP ≤ 54.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(3-bromophenyl)-1-[2-(dimethylamino)phenyl]-2,2,3,3,3-pentafluoropropan-1-ol?
The IUPAC name of 1-(3-bromophenyl)-1-[2-(dimethylamino)phenyl]-2,2,3,3,3-pentafluoropropan-1-ol (CID 162511672) is 1-(3-bromophenyl)-1-[2-(dimethylamino)phenyl]-2,2,3,3,3-pentafluoropropan-1-ol.
What is the SMILES notation for 1-(3-bromophenyl)-1-[2-(dimethylamino)phenyl]-2,2,3,3,3-pentafluoropropan-1-ol?
The canonical SMILES for 1-(3-bromophenyl)-1-[2-(dimethylamino)phenyl]-2,2,3,3,3-pentafluoropropan-1-ol is CN(C)c1ccccc1C(O)(c1cccc(Br)c1)C(F)(F)C(F)(F)F.
What is the InChIKey of 1-(3-bromophenyl)-1-[2-(dimethylamino)phenyl]-2,2,3,3,3-pentafluoropropan-1-ol?
The InChIKey is CPEVEWQOSNNHCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15BrF5NO/c1-24(2)14-9-4-3-8-13(14)15(25,16(19,20)17(21,22)23)11-6-5-7-12(18)10-11/h3-10,25H,1-2H3.
What are the key properties of 1-(3-bromophenyl)-1-[2-(dimethylamino)phenyl]-2,2,3,3,3-pentafluoropropan-1-ol?
1-(3-bromophenyl)-1-[2-(dimethylamino)phenyl]-2,2,3,3,3-pentafluoropropan-1-ol has a molecular weight of 424.21 g/mol, XLogP of 4.95, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromophenyl)-1-[2-(dimethylamino)phenyl]-2,2,3,3,3-pentafluoropropan-1-ol is sourced from PubChem (CID 162511672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).