2-[3-(5-chloro-2-fluorophenyl)-1-methylpyrrolidin-2-yl]phenol

C17H17ClFNO — CID 68509191

IUPAC2-[3-(5-chloro-2-fluorophenyl)-1-methylpyrrolidin-2-yl]phenol
SMILESCN1CCC(c2cc(Cl)ccc2F)C1c1ccccc1O
InChIInChI=1S/C17H17ClFNO/c1-20-9-8-12(14-10-11(18)6-7-15(14)19)17(20)13-4-2-3-5-16(13)21/h2-7,10,12,17,21H,8-9H2,1H3
InChIKeyDREJWLHOOBLMMR-UHFFFAOYSA-N
MW305.78 g/mol
LogP4.35
Rot. Bonds2

About 2-[3-(5-chloro-2-fluorophenyl)-1-methylpyrrolidin-2-yl]phenol

2-[3-(5-chloro-2-fluorophenyl)-1-methylpyrrolidin-2-yl]phenol (PubChem CID 68509191) has the molecular formula C17H17ClFNO and a molecular weight of 305.78 g/mol. Its IUPAC name is 2-[3-(5-chloro-2-fluorophenyl)-1-methylpyrrolidin-2-yl]phenol.

Molecular Properties

Compound Name2-[3-(5-chloro-2-fluorophenyl)-1-methylpyrrolidin-2-yl]phenol
PubChem CID68509191
Molecular FormulaC17H17ClFNO
Molecular Weight305.78 g/mol
Exact Mass305.10
IUPAC Name2-[3-(5-chloro-2-fluorophenyl)-1-methylpyrrolidin-2-yl]phenol
SMILESCN1CCC(c2cc(Cl)ccc2F)C1c1ccccc1O
InChIInChI=1S/C17H17ClFNO/c1-20-9-8-12(14-10-11(18)6-7-15(14)19)17(20)13-4-2-3-5-16(13)21/h2-7,10,12,17,21H,8-9H2,1H3
InChIKeyDREJWLHOOBLMMR-UHFFFAOYSA-N
XLogP4.35
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.78
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(5-chloro-2-fluorophenyl)-1-methylpyrrolidin-2-yl]phenol?
The IUPAC name of 2-[3-(5-chloro-2-fluorophenyl)-1-methylpyrrolidin-2-yl]phenol (CID 68509191) is 2-[3-(5-chloro-2-fluorophenyl)-1-methylpyrrolidin-2-yl]phenol.
What is the SMILES notation for 2-[3-(5-chloro-2-fluorophenyl)-1-methylpyrrolidin-2-yl]phenol?
The canonical SMILES for 2-[3-(5-chloro-2-fluorophenyl)-1-methylpyrrolidin-2-yl]phenol is CN1CCC(c2cc(Cl)ccc2F)C1c1ccccc1O.
What is the InChIKey of 2-[3-(5-chloro-2-fluorophenyl)-1-methylpyrrolidin-2-yl]phenol?
The InChIKey is DREJWLHOOBLMMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClFNO/c1-20-9-8-12(14-10-11(18)6-7-15(14)19)17(20)13-4-2-3-5-16(13)21/h2-7,10,12,17,21H,8-9H2,1H3.
What are the key properties of 2-[3-(5-chloro-2-fluorophenyl)-1-methylpyrrolidin-2-yl]phenol?
2-[3-(5-chloro-2-fluorophenyl)-1-methylpyrrolidin-2-yl]phenol has a molecular weight of 305.78 g/mol, XLogP of 4.35, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(5-chloro-2-fluorophenyl)-1-methylpyrrolidin-2-yl]phenol is sourced from PubChem (CID 68509191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).