2-[2-(5-bromo-2-methylphenyl)-2,2-difluoroethyl]pyrrolidine

C13H16BrF2N — CID 116840165

IUPAC2-[2-(5-bromo-2-methylphenyl)-2,2-difluoroethyl]pyrrolidine
SMILESCc1ccc(Br)cc1C(F)(F)CC1CCCN1
InChIInChI=1S/C13H16BrF2N/c1-9-4-5-10(14)7-12(9)13(15,16)8-11-3-2-6-17-11/h4-5,7,11,17H,2-3,6,8H2,1H3
InChIKeyYRXDRGGAQATMGF-UHFFFAOYSA-N
MW304.18 g/mol
LogP3.99
Rot. Bonds3

About 2-[2-(5-bromo-2-methylphenyl)-2,2-difluoroethyl]pyrrolidine

2-[2-(5-bromo-2-methylphenyl)-2,2-difluoroethyl]pyrrolidine (PubChem CID 116840165) has the molecular formula C13H16BrF2N and a molecular weight of 304.18 g/mol. Its IUPAC name is 2-[2-(5-bromo-2-methylphenyl)-2,2-difluoroethyl]pyrrolidine.

Molecular Properties

Compound Name2-[2-(5-bromo-2-methylphenyl)-2,2-difluoroethyl]pyrrolidine
PubChem CID116840165
Molecular FormulaC13H16BrF2N
Molecular Weight304.18 g/mol
Exact Mass303.04
IUPAC Name2-[2-(5-bromo-2-methylphenyl)-2,2-difluoroethyl]pyrrolidine
SMILESCc1ccc(Br)cc1C(F)(F)CC1CCCN1
InChIInChI=1S/C13H16BrF2N/c1-9-4-5-10(14)7-12(9)13(15,16)8-11-3-2-6-17-11/h4-5,7,11,17H,2-3,6,8H2,1H3
InChIKeyYRXDRGGAQATMGF-UHFFFAOYSA-N
XLogP3.99
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.18
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

2-[2-(2,5-dimethylphenyl)-2,2-difluoroethyl]pyrrolidine
CID 116840108
2-[2,2-difluoro-2-(2-methyl-5-propan-2-ylphenyl)ethyl]pyrrolidine
CID 116840148
2-[2,2-difluoro-2-(2-methoxy-4,5-dimethylphenyl)ethyl]pyrrolidine
CID 116840127
2-(5-bromo-2-methylphenyl)-2-methyl-N-(2-pyrrolidin-2-ylethyl)propan-1-amine
CID 115210512
2-[(5-bromo-2-methylphenyl)-difluoromethyl]piperidine
CID 116839210
(2S)-2-[(5-bromo-2-methylphenoxy)methyl]pyrrolidine
CID 107284582
5-bromo-2-methyl-N-(2-pyrrolidin-2-ylethyl)aniline
CID 115210168
4-bromo-N-(1-pyrrolidin-2-ylpropan-2-yl)-2-(trifluoromethyl)aniline
CID 79541571
2-[2,2-difluoro-2-(5-methylfuran-2-yl)ethyl]pyrrolidine
CID 116840169
4-bromo-N-ethyl-N-(piperidin-2-ylmethyl)-2-(trifluoromethyl)aniline
CID 106641749
2-[2-(2,4-difluorophenyl)-2,2-difluoroethyl]piperidine
CID 116840282
N-[2-(5-bromo-2-methylphenyl)ethyl]-N-methyl-2-pyrrolidin-2-ylethanamine
CID 115210481

Frequently Asked Questions

What is the IUPAC name of 2-[2-(5-bromo-2-methylphenyl)-2,2-difluoroethyl]pyrrolidine?
The IUPAC name of 2-[2-(5-bromo-2-methylphenyl)-2,2-difluoroethyl]pyrrolidine (CID 116840165) is 2-[2-(5-bromo-2-methylphenyl)-2,2-difluoroethyl]pyrrolidine.
What is the SMILES notation for 2-[2-(5-bromo-2-methylphenyl)-2,2-difluoroethyl]pyrrolidine?
The canonical SMILES for 2-[2-(5-bromo-2-methylphenyl)-2,2-difluoroethyl]pyrrolidine is Cc1ccc(Br)cc1C(F)(F)CC1CCCN1.
What is the InChIKey of 2-[2-(5-bromo-2-methylphenyl)-2,2-difluoroethyl]pyrrolidine?
The InChIKey is YRXDRGGAQATMGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrF2N/c1-9-4-5-10(14)7-12(9)13(15,16)8-11-3-2-6-17-11/h4-5,7,11,17H,2-3,6,8H2,1H3.
What are the key properties of 2-[2-(5-bromo-2-methylphenyl)-2,2-difluoroethyl]pyrrolidine?
2-[2-(5-bromo-2-methylphenyl)-2,2-difluoroethyl]pyrrolidine has a molecular weight of 304.18 g/mol, XLogP of 3.99, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(5-bromo-2-methylphenyl)-2,2-difluoroethyl]pyrrolidine is sourced from PubChem (CID 116840165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).