1-[1-[(2-bromo-4-fluorophenyl)methyl]pyrrol-3-yl]-N-methylethanamine

C14H16BrFN2 — CID 79098431

IUPAC1-[1-[(2-bromo-4-fluorophenyl)methyl]pyrrol-3-yl]-N-methylethanamine
SMILESCNC(C)c1ccn(Cc2ccc(F)cc2Br)c1
InChIInChI=1S/C14H16BrFN2/c1-10(17-2)11-5-6-18(8-11)9-12-3-4-13(16)7-14(12)15/h3-8,10,17H,9H2,1-2H3
InChIKeyQSWTUCJBPHUINK-UHFFFAOYSA-N
MW311.20 g/mol
LogP3.72
Rot. Bonds4

About 1-[1-[(2-bromo-4-fluorophenyl)methyl]pyrrol-3-yl]-N-methylethanamine

1-[1-[(2-bromo-4-fluorophenyl)methyl]pyrrol-3-yl]-N-methylethanamine (PubChem CID 79098431) has the molecular formula C14H16BrFN2 and a molecular weight of 311.20 g/mol. Its IUPAC name is 1-[1-[(2-bromo-4-fluorophenyl)methyl]pyrrol-3-yl]-N-methylethanamine.

Molecular Properties

Compound Name1-[1-[(2-bromo-4-fluorophenyl)methyl]pyrrol-3-yl]-N-methylethanamine
PubChem CID79098431
Molecular FormulaC14H16BrFN2
Molecular Weight311.20 g/mol
Exact Mass310.05
IUPAC Name1-[1-[(2-bromo-4-fluorophenyl)methyl]pyrrol-3-yl]-N-methylethanamine
SMILESCNC(C)c1ccn(Cc2ccc(F)cc2Br)c1
InChIInChI=1S/C14H16BrFN2/c1-10(17-2)11-5-6-18(8-11)9-12-3-4-13(16)7-14(12)15/h3-8,10,17H,9H2,1-2H3
InChIKeyQSWTUCJBPHUINK-UHFFFAOYSA-N
XLogP3.72
TPSA16.96 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.20
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[[1-[(2-bromo-4-fluorophenyl)methyl]pyrrol-3-yl]methyl]-2-methylpropan-1-amine
CID 66403991
1-[1-[(3,4-difluorophenyl)methyl]pyrrol-3-yl]-N-methylethanamine
CID 82919683
1-[1-[(3-bromothiophen-2-yl)methyl]pyrrol-3-yl]-N-methylethanamine
CID 79098538
1-[1-[(4-fluoro-2-methylphenyl)methyl]pyrrol-3-yl]ethanamine
CID 114346672
1-[1-[(4-fluoro-2-methylphenyl)methyl]pyrrol-3-yl]-N-methylbutan-1-amine
CID 114346680
1-[3-[(2-bromo-4-fluorophenyl)methylsulfanyl]phenyl]-N-methylethanamine
CID 64661530
1-[1-[(2-bromo-5-fluorophenyl)methyl]pyrazol-4-yl]-N-methylethanamine
CID 62731601
(1R)-N-[(2-bromo-4-fluorophenyl)methyl]-1-(4-fluorophenyl)ethanamine
CID 81348351
N-methyl-1-[1-(2-methylpropyl)pyrrol-3-yl]ethanamine
CID 79099719
1-[1-[(2-chloro-4-fluorophenyl)methyl]pyrrol-3-yl]-N-ethyl-2-methylpropan-1-amine
CID 79108322
N-ethyl-1-[1-[(5-fluoro-2-nitrophenyl)methyl]pyrrol-3-yl]ethanamine
CID 79109027
4-fluoro-2-[[3-[1-(methylamino)butyl]pyrrol-1-yl]methyl]benzonitrile
CID 107906707

Frequently Asked Questions

What is the IUPAC name of 1-[1-[(2-bromo-4-fluorophenyl)methyl]pyrrol-3-yl]-N-methylethanamine?
The IUPAC name of 1-[1-[(2-bromo-4-fluorophenyl)methyl]pyrrol-3-yl]-N-methylethanamine (CID 79098431) is 1-[1-[(2-bromo-4-fluorophenyl)methyl]pyrrol-3-yl]-N-methylethanamine.
What is the SMILES notation for 1-[1-[(2-bromo-4-fluorophenyl)methyl]pyrrol-3-yl]-N-methylethanamine?
The canonical SMILES for 1-[1-[(2-bromo-4-fluorophenyl)methyl]pyrrol-3-yl]-N-methylethanamine is CNC(C)c1ccn(Cc2ccc(F)cc2Br)c1.
What is the InChIKey of 1-[1-[(2-bromo-4-fluorophenyl)methyl]pyrrol-3-yl]-N-methylethanamine?
The InChIKey is QSWTUCJBPHUINK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16BrFN2/c1-10(17-2)11-5-6-18(8-11)9-12-3-4-13(16)7-14(12)15/h3-8,10,17H,9H2,1-2H3.
What are the key properties of 1-[1-[(2-bromo-4-fluorophenyl)methyl]pyrrol-3-yl]-N-methylethanamine?
1-[1-[(2-bromo-4-fluorophenyl)methyl]pyrrol-3-yl]-N-methylethanamine has a molecular weight of 311.20 g/mol, XLogP of 3.72, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[(2-bromo-4-fluorophenyl)methyl]pyrrol-3-yl]-N-methylethanamine is sourced from PubChem (CID 79098431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).