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

C14H16BrFN2 — CID 79702420

IUPACN-[[1-[(3-bromo-5-fluorophenyl)methyl]pyrrol-2-yl]methyl]ethanamine
SMILESCCNCc1cccn1Cc1cc(F)cc(Br)c1
InChIInChI=1S/C14H16BrFN2/c1-2-17-9-14-4-3-5-18(14)10-11-6-12(15)8-13(16)7-11/h3-8,17H,2,9-10H2,1H3
InChIKeyQBLOBZSKNZMNIE-UHFFFAOYSA-N
MW311.20 g/mol
LogP3.55
Rot. Bonds5

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

N-[[1-[(3-bromo-5-fluorophenyl)methyl]pyrrol-2-yl]methyl]ethanamine (PubChem CID 79702420) has the molecular formula C14H16BrFN2 and a molecular weight of 311.20 g/mol. Its IUPAC name is N-[[1-[(3-bromo-5-fluorophenyl)methyl]pyrrol-2-yl]methyl]ethanamine.

Molecular Properties

Compound NameN-[[1-[(3-bromo-5-fluorophenyl)methyl]pyrrol-2-yl]methyl]ethanamine
PubChem CID79702420
Molecular FormulaC14H16BrFN2
Molecular Weight311.20 g/mol
Exact Mass310.05
IUPAC NameN-[[1-[(3-bromo-5-fluorophenyl)methyl]pyrrol-2-yl]methyl]ethanamine
SMILESCCNCc1cccn1Cc1cc(F)cc(Br)c1
InChIInChI=1S/C14H16BrFN2/c1-2-17-9-14-4-3-5-18(14)10-11-6-12(15)8-13(16)7-11/h3-8,17H,2,9-10H2,1H3
InChIKeyQBLOBZSKNZMNIE-UHFFFAOYSA-N
XLogP3.55
TPSA16.96 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.20
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-[[1-[(3-bromo-5-fluorophenyl)methyl]pyrrol-2-yl]methyl]ethanamine?
The IUPAC name of N-[[1-[(3-bromo-5-fluorophenyl)methyl]pyrrol-2-yl]methyl]ethanamine (CID 79702420) is N-[[1-[(3-bromo-5-fluorophenyl)methyl]pyrrol-2-yl]methyl]ethanamine.
What is the SMILES notation for N-[[1-[(3-bromo-5-fluorophenyl)methyl]pyrrol-2-yl]methyl]ethanamine?
The canonical SMILES for N-[[1-[(3-bromo-5-fluorophenyl)methyl]pyrrol-2-yl]methyl]ethanamine is CCNCc1cccn1Cc1cc(F)cc(Br)c1.
What is the InChIKey of N-[[1-[(3-bromo-5-fluorophenyl)methyl]pyrrol-2-yl]methyl]ethanamine?
The InChIKey is QBLOBZSKNZMNIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16BrFN2/c1-2-17-9-14-4-3-5-18(14)10-11-6-12(15)8-13(16)7-11/h3-8,17H,2,9-10H2,1H3.
What are the key properties of N-[[1-[(3-bromo-5-fluorophenyl)methyl]pyrrol-2-yl]methyl]ethanamine?
N-[[1-[(3-bromo-5-fluorophenyl)methyl]pyrrol-2-yl]methyl]ethanamine has a molecular weight of 311.20 g/mol, XLogP of 3.55, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-[(3-bromo-5-fluorophenyl)methyl]pyrrol-2-yl]methyl]ethanamine is sourced from PubChem (CID 79702420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).