N-[(5-bromo-2-fluorophenyl)methyl]ethanamine;hydrochloride

C9H12BrClFN — CID 47002827

IUPACN-[(5-bromo-2-fluorophenyl)methyl]ethanamine;hydrochloride
SMILESCCNCc1cc(Br)ccc1F.Cl
InChIInChI=1S/C9H11BrFN.ClH/c1-2-12-6-7-5-8(10)3-4-9(7)11;/h3-5,12H,2,6H2,1H3;1H
InChIKeyCRLDTPMKPCESLD-UHFFFAOYSA-N
MW268.56 g/mol
LogP3.12
Rot. Bonds3

About N-[(5-bromo-2-fluorophenyl)methyl]ethanamine;hydrochloride

N-[(5-bromo-2-fluorophenyl)methyl]ethanamine;hydrochloride (PubChem CID 47002827) has the molecular formula C9H12BrClFN and a molecular weight of 268.56 g/mol. Its IUPAC name is N-[(5-bromo-2-fluorophenyl)methyl]ethanamine;hydrochloride.

Molecular Properties

Compound NameN-[(5-bromo-2-fluorophenyl)methyl]ethanamine;hydrochloride
PubChem CID47002827
Molecular FormulaC9H12BrClFN
Molecular Weight268.56 g/mol
Exact Mass266.98
IUPAC NameN-[(5-bromo-2-fluorophenyl)methyl]ethanamine;hydrochloride
SMILESCCNCc1cc(Br)ccc1F.Cl
InChIInChI=1S/C9H11BrFN.ClH/c1-2-12-6-7-5-8(10)3-4-9(7)11;/h3-5,12H,2,6H2,1H3;1H
InChIKeyCRLDTPMKPCESLD-UHFFFAOYSA-N
XLogP3.12
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.56
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of N-[(5-bromo-2-fluorophenyl)methyl]ethanamine;hydrochloride?
The IUPAC name of N-[(5-bromo-2-fluorophenyl)methyl]ethanamine;hydrochloride (CID 47002827) is N-[(5-bromo-2-fluorophenyl)methyl]ethanamine;hydrochloride.
What is the SMILES notation for N-[(5-bromo-2-fluorophenyl)methyl]ethanamine;hydrochloride?
The canonical SMILES for N-[(5-bromo-2-fluorophenyl)methyl]ethanamine;hydrochloride is CCNCc1cc(Br)ccc1F.Cl.
What is the InChIKey of N-[(5-bromo-2-fluorophenyl)methyl]ethanamine;hydrochloride?
The InChIKey is CRLDTPMKPCESLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11BrFN.ClH/c1-2-12-6-7-5-8(10)3-4-9(7)11;/h3-5,12H,2,6H2,1H3;1H.
What are the key properties of N-[(5-bromo-2-fluorophenyl)methyl]ethanamine;hydrochloride?
N-[(5-bromo-2-fluorophenyl)methyl]ethanamine;hydrochloride has a molecular weight of 268.56 g/mol, XLogP of 3.12, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-bromo-2-fluorophenyl)methyl]ethanamine;hydrochloride is sourced from PubChem (CID 47002827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).