1-[1-[(3-bromo-5-fluorophenyl)methyl]pyrrol-3-yl]butan-2-amine

C15H18BrFN2 — CID 79709515

IUPAC1-[1-[(3-bromo-5-fluorophenyl)methyl]pyrrol-3-yl]butan-2-amine
SMILESCCC(N)Cc1ccn(Cc2cc(F)cc(Br)c2)c1
InChIInChI=1S/C15H18BrFN2/c1-2-15(18)7-11-3-4-19(9-11)10-12-5-13(16)8-14(17)6-12/h3-6,8-9,15H,2,7,10,18H2,1H3
InChIKeyXGAPXUVCWPLOCC-UHFFFAOYSA-N
MW325.23 g/mol
LogP3.72
Rot. Bonds5

About 1-[1-[(3-bromo-5-fluorophenyl)methyl]pyrrol-3-yl]butan-2-amine

1-[1-[(3-bromo-5-fluorophenyl)methyl]pyrrol-3-yl]butan-2-amine (PubChem CID 79709515) has the molecular formula C15H18BrFN2 and a molecular weight of 325.23 g/mol. Its IUPAC name is 1-[1-[(3-bromo-5-fluorophenyl)methyl]pyrrol-3-yl]butan-2-amine.

Molecular Properties

Compound Name1-[1-[(3-bromo-5-fluorophenyl)methyl]pyrrol-3-yl]butan-2-amine
PubChem CID79709515
Molecular FormulaC15H18BrFN2
Molecular Weight325.23 g/mol
Exact Mass324.06
IUPAC Name1-[1-[(3-bromo-5-fluorophenyl)methyl]pyrrol-3-yl]butan-2-amine
SMILESCCC(N)Cc1ccn(Cc2cc(F)cc(Br)c2)c1
InChIInChI=1S/C15H18BrFN2/c1-2-15(18)7-11-3-4-19(9-11)10-12-5-13(16)8-14(17)6-12/h3-6,8-9,15H,2,7,10,18H2,1H3
InChIKeyXGAPXUVCWPLOCC-UHFFFAOYSA-N
XLogP3.72
TPSA30.95 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.23
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[1-[(3-bromophenyl)methyl]pyrrol-3-yl]butan-2-amine
CID 66399282
1-[1-[(5-fluoro-2-methylphenyl)methyl]pyrrol-3-yl]butan-2-amine
CID 105375157
1-[1-[(4-tert-butylphenyl)methyl]pyrrol-3-yl]butan-2-amine
CID 66398431
1-[4-[(3-bromo-5-fluorophenyl)methoxy]phenyl]butan-2-amine
CID 79700300
1-[1-[(5-fluoro-2-nitrophenyl)methyl]pyrrol-3-yl]butan-2-amine
CID 66399693
1-[1-(naphthalen-1-ylmethyl)pyrrol-3-yl]butan-2-amine
CID 66397584
1-[1-[(2-methyltetrazol-5-yl)methyl]pyrrol-3-yl]butan-2-amine
CID 107053857
1-(3-bromo-5-fluorophenyl)-4,4-dimethylpentan-2-amine
CID 79708487
2-[[3-(2-aminobutyl)pyrrol-1-yl]methyl]benzonitrile
CID 66399905
1-(3-bromo-5-fluorophenyl)-3-(2-methylphenyl)propan-2-amine
CID 79708482
1-(3-bromo-5-fluorophenyl)-3-propan-2-yloxypropan-2-amine
CID 105169372
1-[1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrrol-3-yl]butan-2-amine
CID 66399908

Frequently Asked Questions

What is the IUPAC name of 1-[1-[(3-bromo-5-fluorophenyl)methyl]pyrrol-3-yl]butan-2-amine?
The IUPAC name of 1-[1-[(3-bromo-5-fluorophenyl)methyl]pyrrol-3-yl]butan-2-amine (CID 79709515) is 1-[1-[(3-bromo-5-fluorophenyl)methyl]pyrrol-3-yl]butan-2-amine.
What is the SMILES notation for 1-[1-[(3-bromo-5-fluorophenyl)methyl]pyrrol-3-yl]butan-2-amine?
The canonical SMILES for 1-[1-[(3-bromo-5-fluorophenyl)methyl]pyrrol-3-yl]butan-2-amine is CCC(N)Cc1ccn(Cc2cc(F)cc(Br)c2)c1.
What is the InChIKey of 1-[1-[(3-bromo-5-fluorophenyl)methyl]pyrrol-3-yl]butan-2-amine?
The InChIKey is XGAPXUVCWPLOCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18BrFN2/c1-2-15(18)7-11-3-4-19(9-11)10-12-5-13(16)8-14(17)6-12/h3-6,8-9,15H,2,7,10,18H2,1H3.
What are the key properties of 1-[1-[(3-bromo-5-fluorophenyl)methyl]pyrrol-3-yl]butan-2-amine?
1-[1-[(3-bromo-5-fluorophenyl)methyl]pyrrol-3-yl]butan-2-amine has a molecular weight of 325.23 g/mol, XLogP of 3.72, 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-5-fluorophenyl)methyl]pyrrol-3-yl]butan-2-amine is sourced from PubChem (CID 79709515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).