2-[4-(2-bromo-5-chlorophenyl)-1-methylpyrrolidin-3-yl]phenol

C17H17BrClNO — CID 53435048

IUPAC2-[4-(2-bromo-5-chlorophenyl)-1-methylpyrrolidin-3-yl]phenol
SMILESCN1CC(c2ccccc2O)C(c2cc(Cl)ccc2Br)C1
InChIInChI=1S/C17H17BrClNO/c1-20-9-14(12-4-2-3-5-17(12)21)15(10-20)13-8-11(19)6-7-16(13)18/h2-8,14-15,21H,9-10H2,1H3
InChIKeyGSHVIOLHJDDSSY-UHFFFAOYSA-N
MW366.69 g/mol
LogP4.62
Rot. Bonds2

About 2-[4-(2-bromo-5-chlorophenyl)-1-methylpyrrolidin-3-yl]phenol

2-[4-(2-bromo-5-chlorophenyl)-1-methylpyrrolidin-3-yl]phenol (PubChem CID 53435048) has the molecular formula C17H17BrClNO and a molecular weight of 366.69 g/mol. Its IUPAC name is 2-[4-(2-bromo-5-chlorophenyl)-1-methylpyrrolidin-3-yl]phenol.

Molecular Properties

Compound Name2-[4-(2-bromo-5-chlorophenyl)-1-methylpyrrolidin-3-yl]phenol
PubChem CID53435048
Molecular FormulaC17H17BrClNO
Molecular Weight366.69 g/mol
Exact Mass365.02
IUPAC Name2-[4-(2-bromo-5-chlorophenyl)-1-methylpyrrolidin-3-yl]phenol
SMILESCN1CC(c2ccccc2O)C(c2cc(Cl)ccc2Br)C1
InChIInChI=1S/C17H17BrClNO/c1-20-9-14(12-4-2-3-5-17(12)21)15(10-20)13-8-11(19)6-7-16(13)18/h2-8,14-15,21H,9-10H2,1H3
InChIKeyGSHVIOLHJDDSSY-UHFFFAOYSA-N
XLogP4.62
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.69
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-bromo-5-chlorophenyl)-1-methylpyrrolidin-3-yl]phenol?
The IUPAC name of 2-[4-(2-bromo-5-chlorophenyl)-1-methylpyrrolidin-3-yl]phenol (CID 53435048) is 2-[4-(2-bromo-5-chlorophenyl)-1-methylpyrrolidin-3-yl]phenol.
What is the SMILES notation for 2-[4-(2-bromo-5-chlorophenyl)-1-methylpyrrolidin-3-yl]phenol?
The canonical SMILES for 2-[4-(2-bromo-5-chlorophenyl)-1-methylpyrrolidin-3-yl]phenol is CN1CC(c2ccccc2O)C(c2cc(Cl)ccc2Br)C1.
What is the InChIKey of 2-[4-(2-bromo-5-chlorophenyl)-1-methylpyrrolidin-3-yl]phenol?
The InChIKey is GSHVIOLHJDDSSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17BrClNO/c1-20-9-14(12-4-2-3-5-17(12)21)15(10-20)13-8-11(19)6-7-16(13)18/h2-8,14-15,21H,9-10H2,1H3.
What are the key properties of 2-[4-(2-bromo-5-chlorophenyl)-1-methylpyrrolidin-3-yl]phenol?
2-[4-(2-bromo-5-chlorophenyl)-1-methylpyrrolidin-3-yl]phenol has a molecular weight of 366.69 g/mol, XLogP of 4.62, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-bromo-5-chlorophenyl)-1-methylpyrrolidin-3-yl]phenol is sourced from PubChem (CID 53435048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).