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

C15H18BrFN2 — CID 79108923

IUPAC1-[1-[(5-bromo-2-fluorophenyl)methyl]pyrrol-3-yl]butan-1-amine
SMILESCCCC(N)c1ccn(Cc2cc(Br)ccc2F)c1
InChIInChI=1S/C15H18BrFN2/c1-2-3-15(18)11-6-7-19(9-11)10-12-8-13(16)4-5-14(12)17/h4-9,15H,2-3,10,18H2,1H3
InChIKeyKLFCYJFTNXNACX-UHFFFAOYSA-N
MW325.23 g/mol
LogP4.24
Rot. Bonds5

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

1-[1-[(5-bromo-2-fluorophenyl)methyl]pyrrol-3-yl]butan-1-amine (PubChem CID 79108923) has the molecular formula C15H18BrFN2 and a molecular weight of 325.23 g/mol. Its IUPAC name is 1-[1-[(5-bromo-2-fluorophenyl)methyl]pyrrol-3-yl]butan-1-amine.

Molecular Properties

Compound Name1-[1-[(5-bromo-2-fluorophenyl)methyl]pyrrol-3-yl]butan-1-amine
PubChem CID79108923
Molecular FormulaC15H18BrFN2
Molecular Weight325.23 g/mol
Exact Mass324.06
IUPAC Name1-[1-[(5-bromo-2-fluorophenyl)methyl]pyrrol-3-yl]butan-1-amine
SMILESCCCC(N)c1ccn(Cc2cc(Br)ccc2F)c1
InChIInChI=1S/C15H18BrFN2/c1-2-3-15(18)11-6-7-19(9-11)10-12-8-13(16)4-5-14(12)17/h4-9,15H,2-3,10,18H2,1H3
InChIKeyKLFCYJFTNXNACX-UHFFFAOYSA-N
XLogP4.24
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 ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[1-[(4-bromo-2-nitrophenyl)methyl]pyrrol-3-yl]butan-1-amine
CID 114382308
1-[1-[(2,6-difluorophenyl)methyl]pyrrol-3-yl]butan-1-amine
CID 114930925
1-[1-[(5-bromo-2-fluorophenyl)methyl]triazol-4-yl]butan-1-amine
CID 106228788
1-[1-[(5-bromo-3-pyridinyl)methyl]pyrrol-3-yl]butan-1-amine
CID 104801337
1-[1-[(5-fluoro-2-nitrophenyl)methyl]pyrrol-3-yl]butan-1-amine
CID 79109513
1-[1-[(2-fluorophenyl)methyl]pyrrol-3-yl]propan-1-amine
CID 79104946
1-[1-[(2,3-dichlorophenyl)methyl]pyrrol-3-yl]butan-1-amine
CID 107307293
1-[1-[[4-(trifluoromethyl)phenyl]methyl]pyrrol-3-yl]butan-1-amine
CID 79108390
N-[[1-[(5-bromo-2-fluorophenyl)methyl]pyrrol-3-yl]methyl]-2-methylpropan-2-amine
CID 66405391
1-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-3-yl]butan-1-amine
CID 79108042
1-[1-(3-methylbutyl)pyrrol-3-yl]butan-1-amine
CID 79107801
1-[1-[(2,5-dichlorophenyl)methyl]pyrrol-3-yl]propan-1-amine
CID 79104615

Frequently Asked Questions

What is the IUPAC name of 1-[1-[(5-bromo-2-fluorophenyl)methyl]pyrrol-3-yl]butan-1-amine?
The IUPAC name of 1-[1-[(5-bromo-2-fluorophenyl)methyl]pyrrol-3-yl]butan-1-amine (CID 79108923) is 1-[1-[(5-bromo-2-fluorophenyl)methyl]pyrrol-3-yl]butan-1-amine.
What is the SMILES notation for 1-[1-[(5-bromo-2-fluorophenyl)methyl]pyrrol-3-yl]butan-1-amine?
The canonical SMILES for 1-[1-[(5-bromo-2-fluorophenyl)methyl]pyrrol-3-yl]butan-1-amine is CCCC(N)c1ccn(Cc2cc(Br)ccc2F)c1.
What is the InChIKey of 1-[1-[(5-bromo-2-fluorophenyl)methyl]pyrrol-3-yl]butan-1-amine?
The InChIKey is KLFCYJFTNXNACX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18BrFN2/c1-2-3-15(18)11-6-7-19(9-11)10-12-8-13(16)4-5-14(12)17/h4-9,15H,2-3,10,18H2,1H3.
What are the key properties of 1-[1-[(5-bromo-2-fluorophenyl)methyl]pyrrol-3-yl]butan-1-amine?
1-[1-[(5-bromo-2-fluorophenyl)methyl]pyrrol-3-yl]butan-1-amine has a molecular weight of 325.23 g/mol, XLogP of 4.24, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[(5-bromo-2-fluorophenyl)methyl]pyrrol-3-yl]butan-1-amine is sourced from PubChem (CID 79108923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).