2-[(4-bromophenyl)-difluoromethyl]-1-methylpyrrolidine

C12H14BrF2N — CID 68962363

IUPAC2-[(4-bromophenyl)-difluoromethyl]-1-methylpyrrolidine
SMILESCN1CCCC1C(F)(F)c1ccc(Br)cc1
InChIInChI=1S/C12H14BrF2N/c1-16-8-2-3-11(16)12(14,15)9-4-6-10(13)7-5-9/h4-7,11H,2-3,8H2,1H3
InChIKeyZQRUHHHPNQCGKY-UHFFFAOYSA-N
MW290.15 g/mol
LogP3.64
Rot. Bonds2

About 2-[(4-bromophenyl)-difluoromethyl]-1-methylpyrrolidine

2-[(4-bromophenyl)-difluoromethyl]-1-methylpyrrolidine (PubChem CID 68962363) has the molecular formula C12H14BrF2N and a molecular weight of 290.15 g/mol. Its IUPAC name is 2-[(4-bromophenyl)-difluoromethyl]-1-methylpyrrolidine.

Molecular Properties

Compound Name2-[(4-bromophenyl)-difluoromethyl]-1-methylpyrrolidine
PubChem CID68962363
Molecular FormulaC12H14BrF2N
Molecular Weight290.15 g/mol
Exact Mass289.03
IUPAC Name2-[(4-bromophenyl)-difluoromethyl]-1-methylpyrrolidine
SMILESCN1CCCC1C(F)(F)c1ccc(Br)cc1
InChIInChI=1S/C12H14BrF2N/c1-16-8-2-3-11(16)12(14,15)9-4-6-10(13)7-5-9/h4-7,11H,2-3,8H2,1H3
InChIKeyZQRUHHHPNQCGKY-UHFFFAOYSA-N
XLogP3.64
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.15
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-bromophenyl)-difluoromethyl]-1-methylpyrrolidine?
The IUPAC name of 2-[(4-bromophenyl)-difluoromethyl]-1-methylpyrrolidine (CID 68962363) is 2-[(4-bromophenyl)-difluoromethyl]-1-methylpyrrolidine.
What is the SMILES notation for 2-[(4-bromophenyl)-difluoromethyl]-1-methylpyrrolidine?
The canonical SMILES for 2-[(4-bromophenyl)-difluoromethyl]-1-methylpyrrolidine is CN1CCCC1C(F)(F)c1ccc(Br)cc1.
What is the InChIKey of 2-[(4-bromophenyl)-difluoromethyl]-1-methylpyrrolidine?
The InChIKey is ZQRUHHHPNQCGKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrF2N/c1-16-8-2-3-11(16)12(14,15)9-4-6-10(13)7-5-9/h4-7,11H,2-3,8H2,1H3.
What are the key properties of 2-[(4-bromophenyl)-difluoromethyl]-1-methylpyrrolidine?
2-[(4-bromophenyl)-difluoromethyl]-1-methylpyrrolidine has a molecular weight of 290.15 g/mol, XLogP of 3.64, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-bromophenyl)-difluoromethyl]-1-methylpyrrolidine is sourced from PubChem (CID 68962363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).