3-bromo-1-[(4-bromothiophen-2-yl)methyl]-2,2-dimethylpyrrolidine

C11H15Br2NS — CID 130831781

IUPAC3-bromo-1-[(4-bromothiophen-2-yl)methyl]-2,2-dimethylpyrrolidine
SMILESCC1(C)C(Br)CCN1Cc1cc(Br)cs1
InChIInChI=1S/C11H15Br2NS/c1-11(2)10(13)3-4-14(11)6-9-5-8(12)7-15-9/h5,7,10H,3-4,6H2,1-2H3
InChIKeyQYJVWNCWPNNWDY-UHFFFAOYSA-N
MW353.12 g/mol
LogP4.26
Rot. Bonds2

About 3-bromo-1-[(4-bromothiophen-2-yl)methyl]-2,2-dimethylpyrrolidine

3-bromo-1-[(4-bromothiophen-2-yl)methyl]-2,2-dimethylpyrrolidine (PubChem CID 130831781) has the molecular formula C11H15Br2NS and a molecular weight of 353.12 g/mol. Its IUPAC name is 3-bromo-1-[(4-bromothiophen-2-yl)methyl]-2,2-dimethylpyrrolidine.

Molecular Properties

Compound Name3-bromo-1-[(4-bromothiophen-2-yl)methyl]-2,2-dimethylpyrrolidine
PubChem CID130831781
Molecular FormulaC11H15Br2NS
Molecular Weight353.12 g/mol
Exact Mass350.93
IUPAC Name3-bromo-1-[(4-bromothiophen-2-yl)methyl]-2,2-dimethylpyrrolidine
SMILESCC1(C)C(Br)CCN1Cc1cc(Br)cs1
InChIInChI=1S/C11H15Br2NS/c1-11(2)10(13)3-4-14(11)6-9-5-8(12)7-15-9/h5,7,10H,3-4,6H2,1-2H3
InChIKeyQYJVWNCWPNNWDY-UHFFFAOYSA-N
XLogP4.26
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.12
LogP ≤ 54.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

1-[(4-bromothiophen-2-yl)methyl]-2-cyclopropyl-2,5,5-trimethylpiperazine
CID 64841899
4-[(3-bromo-2,2-dimethylpyrrolidin-1-yl)methyl]pyridine
CID 130735019
3-bromo-1-[(4-bromothiophen-2-yl)methyl]-2-methylpiperidine
CID 130757002
1-[(4-bromothiophen-2-yl)methyl]-2,2,5-triethyl-5-methylpiperazine
CID 64875991
(2R,6S)-4-[(4-bromothiophen-2-yl)methyl]-2,6-dimethylmorpholine
CID 59332666
1-[(4-bromothiophen-2-yl)methyl]-6-ethyl-3,6-dimethylpiperazine-2,5-dione
CID 64875485
1-[(4-bromothiophen-2-yl)methyl]-2,2-diethyl-5,5-dimethylpiperazine
CID 64843823
1-[(4-bromothiophen-2-yl)methyl]-4-methylpiperazine
CID 677218
1-[(4-bromothiophen-2-yl)methyl]piperidin-4-ol;oxalic acid
CID 45156056
1-[1-[(4-bromothiophen-2-yl)methyl]piperidin-4-yl]ethanamine
CID 63594782
2-[(4-bromothiophen-2-yl)methyl]-4,4-dimethyl-1,1-dioxothiazetidin-3-one
CID 79875108
2-[(4-bromothiophen-2-yl)methyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione
CID 103979624

Frequently Asked Questions

What is the IUPAC name of 3-bromo-1-[(4-bromothiophen-2-yl)methyl]-2,2-dimethylpyrrolidine?
The IUPAC name of 3-bromo-1-[(4-bromothiophen-2-yl)methyl]-2,2-dimethylpyrrolidine (CID 130831781) is 3-bromo-1-[(4-bromothiophen-2-yl)methyl]-2,2-dimethylpyrrolidine.
What is the SMILES notation for 3-bromo-1-[(4-bromothiophen-2-yl)methyl]-2,2-dimethylpyrrolidine?
The canonical SMILES for 3-bromo-1-[(4-bromothiophen-2-yl)methyl]-2,2-dimethylpyrrolidine is CC1(C)C(Br)CCN1Cc1cc(Br)cs1.
What is the InChIKey of 3-bromo-1-[(4-bromothiophen-2-yl)methyl]-2,2-dimethylpyrrolidine?
The InChIKey is QYJVWNCWPNNWDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15Br2NS/c1-11(2)10(13)3-4-14(11)6-9-5-8(12)7-15-9/h5,7,10H,3-4,6H2,1-2H3.
What are the key properties of 3-bromo-1-[(4-bromothiophen-2-yl)methyl]-2,2-dimethylpyrrolidine?
3-bromo-1-[(4-bromothiophen-2-yl)methyl]-2,2-dimethylpyrrolidine has a molecular weight of 353.12 g/mol, XLogP of 4.26, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-1-[(4-bromothiophen-2-yl)methyl]-2,2-dimethylpyrrolidine is sourced from PubChem (CID 130831781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).