1-[1-[(3-bromo-5-fluorophenyl)methyl]pyrrol-2-yl]-N-methylmethanamine

C13H14BrFN2 — CID 79702419

IUPAC1-[1-[(3-bromo-5-fluorophenyl)methyl]pyrrol-2-yl]-N-methylmethanamine
SMILESCNCc1cccn1Cc1cc(F)cc(Br)c1
InChIInChI=1S/C13H14BrFN2/c1-16-8-13-3-2-4-17(13)9-10-5-11(14)7-12(15)6-10/h2-7,16H,8-9H2,1H3
InChIKeyNCSRWPQRZTYBDW-UHFFFAOYSA-N
MW297.17 g/mol
LogP3.16
Rot. Bonds4

About 1-[1-[(3-bromo-5-fluorophenyl)methyl]pyrrol-2-yl]-N-methylmethanamine

1-[1-[(3-bromo-5-fluorophenyl)methyl]pyrrol-2-yl]-N-methylmethanamine (PubChem CID 79702419) has the molecular formula C13H14BrFN2 and a molecular weight of 297.17 g/mol. Its IUPAC name is 1-[1-[(3-bromo-5-fluorophenyl)methyl]pyrrol-2-yl]-N-methylmethanamine.

Molecular Properties

Compound Name1-[1-[(3-bromo-5-fluorophenyl)methyl]pyrrol-2-yl]-N-methylmethanamine
PubChem CID79702419
Molecular FormulaC13H14BrFN2
Molecular Weight297.17 g/mol
Exact Mass296.03
IUPAC Name1-[1-[(3-bromo-5-fluorophenyl)methyl]pyrrol-2-yl]-N-methylmethanamine
SMILESCNCc1cccn1Cc1cc(F)cc(Br)c1
InChIInChI=1S/C13H14BrFN2/c1-16-8-13-3-2-4-17(13)9-10-5-11(14)7-12(15)6-10/h2-7,16H,8-9H2,1H3
InChIKeyNCSRWPQRZTYBDW-UHFFFAOYSA-N
XLogP3.16
TPSA16.96 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.17
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[[1-[(3-bromo-5-fluorophenyl)methyl]pyrrol-2-yl]methyl]ethanamine
CID 79702420
N-[[1-[(3-bromo-5-fluorophenyl)methyl]pyrrol-2-yl]methyl]propan-2-amine
CID 79702656
N-[[1-[(3-bromo-5-fluorophenyl)methyl]pyrrol-2-yl]methyl]propan-1-amine
CID 79702544
1-[1-[(3-fluoro-5-nitrophenyl)methyl]pyrrol-2-yl]-N-methylmethanamine
CID 112648647
N-[[1-[(3,5-difluorophenyl)methyl]pyrrol-2-yl]methyl]propan-2-amine
CID 105405116
1-[(3-bromo-5-fluorophenyl)methyl]pyrrole-2-carbonitrile
CID 114653143
3-amino-1-[(3-bromo-5-fluorophenyl)methyl]pyridin-2-one
CID 79710063
1-[1-[(4-fluoro-2-methylphenyl)methyl]pyrrol-2-yl]-N-methylmethanamine
CID 114346651
3-[[2-(methylaminomethyl)pyrrol-1-yl]methyl]benzonitrile
CID 66402324
1-[1-[(3-bromothiophen-2-yl)methyl]pyrrol-2-yl]-N-methylmethanamine
CID 66400760
4-bromo-1-[(3-bromo-5-fluorophenyl)methyl]indole
CID 116625940
1-[1-[(5-bromo-2-methoxyphenyl)methyl]pyrrol-2-yl]-N-methylmethanamine
CID 66402900

Frequently Asked Questions

What is the IUPAC name of 1-[1-[(3-bromo-5-fluorophenyl)methyl]pyrrol-2-yl]-N-methylmethanamine?
The IUPAC name of 1-[1-[(3-bromo-5-fluorophenyl)methyl]pyrrol-2-yl]-N-methylmethanamine (CID 79702419) is 1-[1-[(3-bromo-5-fluorophenyl)methyl]pyrrol-2-yl]-N-methylmethanamine.
What is the SMILES notation for 1-[1-[(3-bromo-5-fluorophenyl)methyl]pyrrol-2-yl]-N-methylmethanamine?
The canonical SMILES for 1-[1-[(3-bromo-5-fluorophenyl)methyl]pyrrol-2-yl]-N-methylmethanamine is CNCc1cccn1Cc1cc(F)cc(Br)c1.
What is the InChIKey of 1-[1-[(3-bromo-5-fluorophenyl)methyl]pyrrol-2-yl]-N-methylmethanamine?
The InChIKey is NCSRWPQRZTYBDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrFN2/c1-16-8-13-3-2-4-17(13)9-10-5-11(14)7-12(15)6-10/h2-7,16H,8-9H2,1H3.
What are the key properties of 1-[1-[(3-bromo-5-fluorophenyl)methyl]pyrrol-2-yl]-N-methylmethanamine?
1-[1-[(3-bromo-5-fluorophenyl)methyl]pyrrol-2-yl]-N-methylmethanamine has a molecular weight of 297.17 g/mol, XLogP of 3.16, 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-5-fluorophenyl)methyl]pyrrol-2-yl]-N-methylmethanamine is sourced from PubChem (CID 79702419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).