1-[(3-bromo-2,6-difluorophenyl)methyl]-3-(methoxymethyl)pyrrolidine

C13H16BrF2NO — CID 106269061

IUPAC1-[(3-bromo-2,6-difluorophenyl)methyl]-3-(methoxymethyl)pyrrolidine
SMILESCOCC1CCN(Cc2c(F)ccc(Br)c2F)C1
InChIInChI=1S/C13H16BrF2NO/c1-18-8-9-4-5-17(6-9)7-10-12(15)3-2-11(14)13(10)16/h2-3,9H,4-8H2,1H3
InChIKeySUOYDAINSCILDL-UHFFFAOYSA-N
MW320.18 g/mol
LogP3.20
Rot. Bonds4

About 1-[(3-bromo-2,6-difluorophenyl)methyl]-3-(methoxymethyl)pyrrolidine

1-[(3-bromo-2,6-difluorophenyl)methyl]-3-(methoxymethyl)pyrrolidine (PubChem CID 106269061) has the molecular formula C13H16BrF2NO and a molecular weight of 320.18 g/mol. Its IUPAC name is 1-[(3-bromo-2,6-difluorophenyl)methyl]-3-(methoxymethyl)pyrrolidine.

Molecular Properties

Compound Name1-[(3-bromo-2,6-difluorophenyl)methyl]-3-(methoxymethyl)pyrrolidine
PubChem CID106269061
Molecular FormulaC13H16BrF2NO
Molecular Weight320.18 g/mol
Exact Mass319.04
IUPAC Name1-[(3-bromo-2,6-difluorophenyl)methyl]-3-(methoxymethyl)pyrrolidine
SMILESCOCC1CCN(Cc2c(F)ccc(Br)c2F)C1
InChIInChI=1S/C13H16BrF2NO/c1-18-8-9-4-5-17(6-9)7-10-12(15)3-2-11(14)13(10)16/h2-3,9H,4-8H2,1H3
InChIKeySUOYDAINSCILDL-UHFFFAOYSA-N
XLogP3.20
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.18
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

1-[(3-bromo-2,6-difluorophenyl)methyl]pyrrolidin-3-amine
CID 106264844
methyl 1-[(3-bromo-2,6-difluorophenyl)methyl]pyrrolidine-3-carboxylate
CID 106270380
[1-[(3-bromo-2,6-difluorophenyl)methyl]piperidin-3-yl]methanol
CID 106268333
2-[1-[(3-bromo-2,6-difluorophenyl)methyl]piperidin-4-yl]-N-methylethanamine
CID 106264865
1-[(3-bromo-2,6-difluorophenyl)methyl]-4-propan-2-ylpiperidine
CID 114166432
methyl 1-[(3-bromo-2,6-difluorophenyl)methyl]piperidine-4-carboxylate
CID 106268339
1-[(3-bromo-2,6-difluorophenyl)methyl]-4-methylsulfanylpiperidine
CID 114237818
1-[(3-bromo-2,6-difluorophenyl)methyl]piperidin-3-ol
CID 106268702
1-[(3-bromo-2,6-difluorophenyl)methyl]-4-(2-chloroethoxy)piperidine
CID 106272398
3-[(3-bromo-2,6-difluorophenyl)methyl]-8-oxa-3-azabicyclo[3.2.1]octane
CID 106269097
(3R)-1-[(2,3,6-trifluorophenyl)methyl]pyrrolidin-3-amine
CID 142326312
3-fluoro-2-[[4-(methoxymethyl)piperidin-1-yl]methyl]aniline
CID 63971877

Frequently Asked Questions

What is the IUPAC name of 1-[(3-bromo-2,6-difluorophenyl)methyl]-3-(methoxymethyl)pyrrolidine?
The IUPAC name of 1-[(3-bromo-2,6-difluorophenyl)methyl]-3-(methoxymethyl)pyrrolidine (CID 106269061) is 1-[(3-bromo-2,6-difluorophenyl)methyl]-3-(methoxymethyl)pyrrolidine.
What is the SMILES notation for 1-[(3-bromo-2,6-difluorophenyl)methyl]-3-(methoxymethyl)pyrrolidine?
The canonical SMILES for 1-[(3-bromo-2,6-difluorophenyl)methyl]-3-(methoxymethyl)pyrrolidine is COCC1CCN(Cc2c(F)ccc(Br)c2F)C1.
What is the InChIKey of 1-[(3-bromo-2,6-difluorophenyl)methyl]-3-(methoxymethyl)pyrrolidine?
The InChIKey is SUOYDAINSCILDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrF2NO/c1-18-8-9-4-5-17(6-9)7-10-12(15)3-2-11(14)13(10)16/h2-3,9H,4-8H2,1H3.
What are the key properties of 1-[(3-bromo-2,6-difluorophenyl)methyl]-3-(methoxymethyl)pyrrolidine?
1-[(3-bromo-2,6-difluorophenyl)methyl]-3-(methoxymethyl)pyrrolidine has a molecular weight of 320.18 g/mol, XLogP of 3.20, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-bromo-2,6-difluorophenyl)methyl]-3-(methoxymethyl)pyrrolidine is sourced from PubChem (CID 106269061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).