3-[(4-bromophenyl)-difluoromethyl]-1-methylpyrrolidine

C12H14BrF2N — CID 68954639

IUPAC3-[(4-bromophenyl)-difluoromethyl]-1-methylpyrrolidine
SMILESCN1CCC(C(F)(F)c2ccc(Br)cc2)C1
InChIInChI=1S/C12H14BrF2N/c1-16-7-6-10(8-16)12(14,15)9-2-4-11(13)5-3-9/h2-5,10H,6-8H2,1H3
InChIKeyJNNWPVNKOZCNKR-UHFFFAOYSA-N
MW290.15 g/mol
LogP3.49
Rot. Bonds2

About 3-[(4-bromophenyl)-difluoromethyl]-1-methylpyrrolidine

3-[(4-bromophenyl)-difluoromethyl]-1-methylpyrrolidine (PubChem CID 68954639) has the molecular formula C12H14BrF2N and a molecular weight of 290.15 g/mol. Its IUPAC name is 3-[(4-bromophenyl)-difluoromethyl]-1-methylpyrrolidine.

Molecular Properties

Compound Name3-[(4-bromophenyl)-difluoromethyl]-1-methylpyrrolidine
PubChem CID68954639
Molecular FormulaC12H14BrF2N
Molecular Weight290.15 g/mol
Exact Mass289.03
IUPAC Name3-[(4-bromophenyl)-difluoromethyl]-1-methylpyrrolidine
SMILESCN1CCC(C(F)(F)c2ccc(Br)cc2)C1
InChIInChI=1S/C12H14BrF2N/c1-16-7-6-10(8-16)12(14,15)9-2-4-11(13)5-3-9/h2-5,10H,6-8H2,1H3
InChIKeyJNNWPVNKOZCNKR-UHFFFAOYSA-N
XLogP3.49
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 ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-bromophenyl)-difluoromethyl]-1-methylpyrrolidine?
The IUPAC name of 3-[(4-bromophenyl)-difluoromethyl]-1-methylpyrrolidine (CID 68954639) is 3-[(4-bromophenyl)-difluoromethyl]-1-methylpyrrolidine.
What is the SMILES notation for 3-[(4-bromophenyl)-difluoromethyl]-1-methylpyrrolidine?
The canonical SMILES for 3-[(4-bromophenyl)-difluoromethyl]-1-methylpyrrolidine is CN1CCC(C(F)(F)c2ccc(Br)cc2)C1.
What is the InChIKey of 3-[(4-bromophenyl)-difluoromethyl]-1-methylpyrrolidine?
The InChIKey is JNNWPVNKOZCNKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrF2N/c1-16-7-6-10(8-16)12(14,15)9-2-4-11(13)5-3-9/h2-5,10H,6-8H2,1H3.
What are the key properties of 3-[(4-bromophenyl)-difluoromethyl]-1-methylpyrrolidine?
3-[(4-bromophenyl)-difluoromethyl]-1-methylpyrrolidine has a molecular weight of 290.15 g/mol, XLogP of 3.49, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-bromophenyl)-difluoromethyl]-1-methylpyrrolidine is sourced from PubChem (CID 68954639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).