1-benzyl-3-[2-[(2,5-difluorophenyl)methyl]phenyl]pyrrolidin-3-ol;hydrobromide

C24H24BrF2NO — CID 12804773

IUPAC1-benzyl-3-[2-[(2,5-difluorophenyl)methyl]phenyl]pyrrolidin-3-ol;hydrobromide
SMILESBr.OC1(c2ccccc2Cc2cc(F)ccc2F)CCN(Cc2ccccc2)C1
InChIInChI=1S/C24H23F2NO.BrH/c25-21-10-11-23(26)20(15-21)14-19-8-4-5-9-22(19)24(28)12-13-27(17-24)16-18-6-2-1-3-7-18;/h1-11,15,28H,12-14,16-17H2;1H
InChIKeyOKGKLROHQUMCIL-UHFFFAOYSA-N
MW460.36 g/mol
LogP5.23
Rot. Bonds5

About 1-benzyl-3-[2-[(2,5-difluorophenyl)methyl]phenyl]pyrrolidin-3-ol;hydrobromide

1-benzyl-3-[2-[(2,5-difluorophenyl)methyl]phenyl]pyrrolidin-3-ol;hydrobromide (PubChem CID 12804773) has the molecular formula C24H24BrF2NO and a molecular weight of 460.36 g/mol. Its IUPAC name is 1-benzyl-3-[2-[(2,5-difluorophenyl)methyl]phenyl]pyrrolidin-3-ol;hydrobromide.

Molecular Properties

Compound Name1-benzyl-3-[2-[(2,5-difluorophenyl)methyl]phenyl]pyrrolidin-3-ol;hydrobromide
PubChem CID12804773
Molecular FormulaC24H24BrF2NO
Molecular Weight460.36 g/mol
Exact Mass459.10
IUPAC Name1-benzyl-3-[2-[(2,5-difluorophenyl)methyl]phenyl]pyrrolidin-3-ol;hydrobromide
SMILESBr.OC1(c2ccccc2Cc2cc(F)ccc2F)CCN(Cc2ccccc2)C1
InChIInChI=1S/C24H23F2NO.BrH/c25-21-10-11-23(26)20(15-21)14-19-8-4-5-9-22(19)24(28)12-13-27(17-24)16-18-6-2-1-3-7-18;/h1-11,15,28H,12-14,16-17H2;1H
InChIKeyOKGKLROHQUMCIL-UHFFFAOYSA-N
XLogP5.23
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.36
LogP ≤ 55.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-[2-[(2,5-difluorophenyl)methyl]phenyl]pyrrolidin-3-ol;hydrobromide?
The IUPAC name of 1-benzyl-3-[2-[(2,5-difluorophenyl)methyl]phenyl]pyrrolidin-3-ol;hydrobromide (CID 12804773) is 1-benzyl-3-[2-[(2,5-difluorophenyl)methyl]phenyl]pyrrolidin-3-ol;hydrobromide.
What is the SMILES notation for 1-benzyl-3-[2-[(2,5-difluorophenyl)methyl]phenyl]pyrrolidin-3-ol;hydrobromide?
The canonical SMILES for 1-benzyl-3-[2-[(2,5-difluorophenyl)methyl]phenyl]pyrrolidin-3-ol;hydrobromide is Br.OC1(c2ccccc2Cc2cc(F)ccc2F)CCN(Cc2ccccc2)C1.
What is the InChIKey of 1-benzyl-3-[2-[(2,5-difluorophenyl)methyl]phenyl]pyrrolidin-3-ol;hydrobromide?
The InChIKey is OKGKLROHQUMCIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23F2NO.BrH/c25-21-10-11-23(26)20(15-21)14-19-8-4-5-9-22(19)24(28)12-13-27(17-24)16-18-6-2-1-3-7-18;/h1-11,15,28H,12-14,16-17H2;1H.
What are the key properties of 1-benzyl-3-[2-[(2,5-difluorophenyl)methyl]phenyl]pyrrolidin-3-ol;hydrobromide?
1-benzyl-3-[2-[(2,5-difluorophenyl)methyl]phenyl]pyrrolidin-3-ol;hydrobromide has a molecular weight of 460.36 g/mol, XLogP of 5.23, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-[2-[(2,5-difluorophenyl)methyl]phenyl]pyrrolidin-3-ol;hydrobromide is sourced from PubChem (CID 12804773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).