1-[1-[(3-bromo-2,6-difluorophenyl)methyl]pyrrolidin-2-yl]-N-methylmethanamine;hydrochloride

C13H18BrClF2N2 — CID 120842678

IUPAC1-[1-[(3-bromo-2,6-difluorophenyl)methyl]pyrrolidin-2-yl]-N-methylmethanamine;hydrochloride
SMILESCNCC1CCCN1Cc1c(F)ccc(Br)c1F.Cl
InChIInChI=1S/C13H17BrF2N2.ClH/c1-17-7-9-3-2-6-18(9)8-10-12(15)5-4-11(14)13(10)16;/h4-5,9,17H,2-3,6-8H2,1H3;1H
InChIKeyQGQSBWAPFYMSDS-UHFFFAOYSA-N
MW355.65 g/mol
LogP3.33
Rot. Bonds4

About 1-[1-[(3-bromo-2,6-difluorophenyl)methyl]pyrrolidin-2-yl]-N-methylmethanamine;hydrochloride

1-[1-[(3-bromo-2,6-difluorophenyl)methyl]pyrrolidin-2-yl]-N-methylmethanamine;hydrochloride (PubChem CID 120842678) has the molecular formula C13H18BrClF2N2 and a molecular weight of 355.65 g/mol. Its IUPAC name is 1-[1-[(3-bromo-2,6-difluorophenyl)methyl]pyrrolidin-2-yl]-N-methylmethanamine;hydrochloride.

Molecular Properties

Compound Name1-[1-[(3-bromo-2,6-difluorophenyl)methyl]pyrrolidin-2-yl]-N-methylmethanamine;hydrochloride
PubChem CID120842678
Molecular FormulaC13H18BrClF2N2
Molecular Weight355.65 g/mol
Exact Mass354.03
IUPAC Name1-[1-[(3-bromo-2,6-difluorophenyl)methyl]pyrrolidin-2-yl]-N-methylmethanamine;hydrochloride
SMILESCNCC1CCCN1Cc1c(F)ccc(Br)c1F.Cl
InChIInChI=1S/C13H17BrF2N2.ClH/c1-17-7-9-3-2-6-18(9)8-10-12(15)5-4-11(14)13(10)16;/h4-5,9,17H,2-3,6-8H2,1H3;1H
InChIKeyQGQSBWAPFYMSDS-UHFFFAOYSA-N
XLogP3.33
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.65
LogP ≤ 53.33
H-Bond Donors ≤ 51
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]-2-(3-bromopropyl)pyrrolidine
CID 114166788
[1-[(3-bromo-2,6-difluorophenyl)methyl]azepan-2-yl]methanol
CID 106269231
methyl 2-[1-[(3-bromo-2,6-difluorophenyl)methyl]piperidin-2-yl]acetate
CID 106270339
N-methyl-1-[1-[(3,4,5-trifluorophenyl)methyl]piperidin-2-yl]methanamine
CID 55168734
1-[1-[(4-fluoro-3-methylphenyl)methyl]piperidin-2-yl]-N-methylmethanamine
CID 55168540
1-[(3-bromo-2,6-difluorophenyl)methyl]piperidine-2-carbonitrile
CID 114165758
1-[(3-bromo-2,6-difluorophenyl)methyl]piperidin-3-ol
CID 106268702
2-[1-[(3-bromo-2,6-difluorophenyl)methyl]piperidin-4-yl]-N-methylethanamine
CID 106264865
1-[1-[(4-fluoro-2-methylphenyl)methyl]pyrrolidin-2-yl]-N-methylmethanamine
CID 115316184
1-[1-[(3-bromo-5-methylthiophen-2-yl)methyl]pyrrolidin-2-yl]-N-methylmethanamine
CID 167949359
[1-[(3-bromo-2,6-difluorophenyl)methyl]piperidin-3-yl]methanol
CID 106268333
1-[1-[(4-bromo-3-nitrophenyl)methyl]pyrrolidin-2-yl]-N-methylmethanamine
CID 115558603

Frequently Asked Questions

What is the IUPAC name of 1-[1-[(3-bromo-2,6-difluorophenyl)methyl]pyrrolidin-2-yl]-N-methylmethanamine;hydrochloride?
The IUPAC name of 1-[1-[(3-bromo-2,6-difluorophenyl)methyl]pyrrolidin-2-yl]-N-methylmethanamine;hydrochloride (CID 120842678) is 1-[1-[(3-bromo-2,6-difluorophenyl)methyl]pyrrolidin-2-yl]-N-methylmethanamine;hydrochloride.
What is the SMILES notation for 1-[1-[(3-bromo-2,6-difluorophenyl)methyl]pyrrolidin-2-yl]-N-methylmethanamine;hydrochloride?
The canonical SMILES for 1-[1-[(3-bromo-2,6-difluorophenyl)methyl]pyrrolidin-2-yl]-N-methylmethanamine;hydrochloride is CNCC1CCCN1Cc1c(F)ccc(Br)c1F.Cl.
What is the InChIKey of 1-[1-[(3-bromo-2,6-difluorophenyl)methyl]pyrrolidin-2-yl]-N-methylmethanamine;hydrochloride?
The InChIKey is QGQSBWAPFYMSDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrF2N2.ClH/c1-17-7-9-3-2-6-18(9)8-10-12(15)5-4-11(14)13(10)16;/h4-5,9,17H,2-3,6-8H2,1H3;1H.
What are the key properties of 1-[1-[(3-bromo-2,6-difluorophenyl)methyl]pyrrolidin-2-yl]-N-methylmethanamine;hydrochloride?
1-[1-[(3-bromo-2,6-difluorophenyl)methyl]pyrrolidin-2-yl]-N-methylmethanamine;hydrochloride has a molecular weight of 355.65 g/mol, XLogP of 3.33, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[(3-bromo-2,6-difluorophenyl)methyl]pyrrolidin-2-yl]-N-methylmethanamine;hydrochloride is sourced from PubChem (CID 120842678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).