1-[1-[(3-bromo-2,6-difluorophenyl)methyl]pyrrol-3-yl]-N-methylpropan-1-amine

C15H17BrF2N2 — CID 106265038

IUPAC1-[1-[(3-bromo-2,6-difluorophenyl)methyl]pyrrol-3-yl]-N-methylpropan-1-amine
SMILESCCC(NC)c1ccn(Cc2c(F)ccc(Br)c2F)c1
InChIInChI=1S/C15H17BrF2N2/c1-3-14(19-2)10-6-7-20(8-10)9-11-13(17)5-4-12(16)15(11)18/h4-8,14,19H,3,9H2,1-2H3
InChIKeyXTFXOCYOUTUSQB-UHFFFAOYSA-N
MW343.22 g/mol
LogP4.25
Rot. Bonds5

About 1-[1-[(3-bromo-2,6-difluorophenyl)methyl]pyrrol-3-yl]-N-methylpropan-1-amine

1-[1-[(3-bromo-2,6-difluorophenyl)methyl]pyrrol-3-yl]-N-methylpropan-1-amine (PubChem CID 106265038) has the molecular formula C15H17BrF2N2 and a molecular weight of 343.22 g/mol. Its IUPAC name is 1-[1-[(3-bromo-2,6-difluorophenyl)methyl]pyrrol-3-yl]-N-methylpropan-1-amine.

Molecular Properties

Compound Name1-[1-[(3-bromo-2,6-difluorophenyl)methyl]pyrrol-3-yl]-N-methylpropan-1-amine
PubChem CID106265038
Molecular FormulaC15H17BrF2N2
Molecular Weight343.22 g/mol
Exact Mass342.05
IUPAC Name1-[1-[(3-bromo-2,6-difluorophenyl)methyl]pyrrol-3-yl]-N-methylpropan-1-amine
SMILESCCC(NC)c1ccn(Cc2c(F)ccc(Br)c2F)c1
InChIInChI=1S/C15H17BrF2N2/c1-3-14(19-2)10-6-7-20(8-10)9-11-13(17)5-4-12(16)15(11)18/h4-8,14,19H,3,9H2,1-2H3
InChIKeyXTFXOCYOUTUSQB-UHFFFAOYSA-N
XLogP4.25
TPSA16.96 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.22
LogP ≤ 54.25
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

N-[[1-[(3-bromo-2,6-difluorophenyl)methyl]pyrrol-3-yl]methyl]propan-1-amine
CID 106265022
1-[1-[(4-chloro-3-fluorophenyl)methyl]pyrrol-3-yl]-N-methylpropan-1-amine
CID 107883348
1-[1-[(3-bromo-2,6-difluorophenyl)methyl]pyrrol-3-yl]-2,2,2-trifluoroethanone
CID 106264971
N-methyl-1-[1-[(4-methylphenyl)methyl]pyrrol-3-yl]propan-1-amine
CID 79105497
1-[1-[(3-bromo-2,6-difluorophenyl)methyl]pyrazol-4-yl]-N-methylethanamine
CID 106272036
1-[1-[(2-chloro-6-fluorophenyl)methyl]pyrrol-3-yl]-N-methylbutan-1-amine
CID 79109903
1-[1-[(3,5-dimethylphenyl)methyl]pyrrol-3-yl]-N-methylpropan-1-amine
CID 79105423
[1-[(3-bromo-2,6-difluorophenyl)methyl]pyrrol-3-yl]-cyclopropylmethanone
CID 106264970
1-[1-[(5-fluoro-3-pyridinyl)methyl]pyrrol-3-yl]-N-methylpropan-1-amine
CID 114084623
N-methyl-1-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-3-yl]propan-1-amine
CID 79109475
N-methyl-1-[1-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]pyrrol-3-yl]propan-1-amine
CID 79104806
1-[1-[(2-chloro-6-nitrophenyl)methyl]pyrrol-3-yl]-N-methylpropan-1-amine
CID 79109478

Frequently Asked Questions

What is the IUPAC name of 1-[1-[(3-bromo-2,6-difluorophenyl)methyl]pyrrol-3-yl]-N-methylpropan-1-amine?
The IUPAC name of 1-[1-[(3-bromo-2,6-difluorophenyl)methyl]pyrrol-3-yl]-N-methylpropan-1-amine (CID 106265038) is 1-[1-[(3-bromo-2,6-difluorophenyl)methyl]pyrrol-3-yl]-N-methylpropan-1-amine.
What is the SMILES notation for 1-[1-[(3-bromo-2,6-difluorophenyl)methyl]pyrrol-3-yl]-N-methylpropan-1-amine?
The canonical SMILES for 1-[1-[(3-bromo-2,6-difluorophenyl)methyl]pyrrol-3-yl]-N-methylpropan-1-amine is CCC(NC)c1ccn(Cc2c(F)ccc(Br)c2F)c1.
What is the InChIKey of 1-[1-[(3-bromo-2,6-difluorophenyl)methyl]pyrrol-3-yl]-N-methylpropan-1-amine?
The InChIKey is XTFXOCYOUTUSQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17BrF2N2/c1-3-14(19-2)10-6-7-20(8-10)9-11-13(17)5-4-12(16)15(11)18/h4-8,14,19H,3,9H2,1-2H3.
What are the key properties of 1-[1-[(3-bromo-2,6-difluorophenyl)methyl]pyrrol-3-yl]-N-methylpropan-1-amine?
1-[1-[(3-bromo-2,6-difluorophenyl)methyl]pyrrol-3-yl]-N-methylpropan-1-amine has a molecular weight of 343.22 g/mol, XLogP of 4.25, 5 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]pyrrol-3-yl]-N-methylpropan-1-amine is sourced from PubChem (CID 106265038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).