1-benzyl-3-(4-bromo-2,5-difluorophenyl)pyrrolidin-3-ol

C17H16BrF2NO — CID 19915200

IUPAC1-benzyl-3-(4-bromo-2,5-difluorophenyl)pyrrolidin-3-ol
SMILESOC1(c2cc(F)c(Br)cc2F)CCN(Cc2ccccc2)C1
InChIInChI=1S/C17H16BrF2NO/c18-14-9-15(19)13(8-16(14)20)17(22)6-7-21(11-17)10-12-4-2-1-3-5-12/h1-5,8-9,22H,6-7,10-11H2
InChIKeyXDMLBWJEEVKSDF-UHFFFAOYSA-N
MW368.22 g/mol
LogP3.82
Rot. Bonds3

About 1-benzyl-3-(4-bromo-2,5-difluorophenyl)pyrrolidin-3-ol

1-benzyl-3-(4-bromo-2,5-difluorophenyl)pyrrolidin-3-ol (PubChem CID 19915200) has the molecular formula C17H16BrF2NO and a molecular weight of 368.22 g/mol. Its IUPAC name is 1-benzyl-3-(4-bromo-2,5-difluorophenyl)pyrrolidin-3-ol.

Molecular Properties

Compound Name1-benzyl-3-(4-bromo-2,5-difluorophenyl)pyrrolidin-3-ol
PubChem CID19915200
Molecular FormulaC17H16BrF2NO
Molecular Weight368.22 g/mol
Exact Mass367.04
IUPAC Name1-benzyl-3-(4-bromo-2,5-difluorophenyl)pyrrolidin-3-ol
SMILESOC1(c2cc(F)c(Br)cc2F)CCN(Cc2ccccc2)C1
InChIInChI=1S/C17H16BrF2NO/c18-14-9-15(19)13(8-16(14)20)17(22)6-7-21(11-17)10-12-4-2-1-3-5-12/h1-5,8-9,22H,6-7,10-11H2
InChIKeyXDMLBWJEEVKSDF-UHFFFAOYSA-N
XLogP3.82
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.22
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

1-benzyl-3-[2-[(2,5-difluorophenyl)methyl]phenyl]pyrrolidin-3-ol;hydrobromide
CID 12804773
1-benzyl-3-naphthalen-1-ylpyrrolidin-3-ol
CID 2894128
(3S)-1-benzyl-3-(2-methoxyphenyl)pyrrolidin-3-ol
CID 129372424
1-benzyl-4-(3,5-difluorophenyl)piperidin-4-ol
CID 139966182
1-benzyl-3-(1H-pyrrol-2-yl)pyrrolidin-3-ol
CID 130546152
1-benzyl-3-(difluoromethyl)pyrrolidin-3-ol
CID 80605715
1-benzyl-4-(4-fluorophenyl)piperidin-4-ol;hydrochloride
CID 71627119
1-benzyl-4-(2-benzylphenyl)piperidin-4-ol;hydrochloride
CID 12563566
1-benzyl-3-(4-fluorophenyl)piperidin-3-ol;hydrochloride
CID 139758416
1-[(3-methylsulfanylphenyl)methyl]-3-phenylpyrrolidin-3-ol
CID 74241252
[(3S)-3-amino-1-benzylpyrrolidin-3-yl]methanol
CID 93087782
(4R)-1-benzyl-3,3-difluoro-4-phenylpiperidin-4-ol
CID 97357069

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-(4-bromo-2,5-difluorophenyl)pyrrolidin-3-ol?
The IUPAC name of 1-benzyl-3-(4-bromo-2,5-difluorophenyl)pyrrolidin-3-ol (CID 19915200) is 1-benzyl-3-(4-bromo-2,5-difluorophenyl)pyrrolidin-3-ol.
What is the SMILES notation for 1-benzyl-3-(4-bromo-2,5-difluorophenyl)pyrrolidin-3-ol?
The canonical SMILES for 1-benzyl-3-(4-bromo-2,5-difluorophenyl)pyrrolidin-3-ol is OC1(c2cc(F)c(Br)cc2F)CCN(Cc2ccccc2)C1.
What is the InChIKey of 1-benzyl-3-(4-bromo-2,5-difluorophenyl)pyrrolidin-3-ol?
The InChIKey is XDMLBWJEEVKSDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16BrF2NO/c18-14-9-15(19)13(8-16(14)20)17(22)6-7-21(11-17)10-12-4-2-1-3-5-12/h1-5,8-9,22H,6-7,10-11H2.
What are the key properties of 1-benzyl-3-(4-bromo-2,5-difluorophenyl)pyrrolidin-3-ol?
1-benzyl-3-(4-bromo-2,5-difluorophenyl)pyrrolidin-3-ol has a molecular weight of 368.22 g/mol, XLogP of 3.82, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-(4-bromo-2,5-difluorophenyl)pyrrolidin-3-ol is sourced from PubChem (CID 19915200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).