N-[(4-bromo-3-fluorophenyl)methyl]-2-morpholin-4-ylethanamine

C13H18BrFN2O — CID 81002055

IUPACN-[(4-bromo-3-fluorophenyl)methyl]-2-morpholin-4-ylethanamine
SMILESFc1cc(CNCCN2CCOCC2)ccc1Br
InChIInChI=1S/C13H18BrFN2O/c14-12-2-1-11(9-13(12)15)10-16-3-4-17-5-7-18-8-6-17/h1-2,9,16H,3-8,10H2
InChIKeyNSHDSSPOXVXJKX-UHFFFAOYSA-N
MW317.20 g/mol
LogP2.01
Rot. Bonds5

About N-[(4-bromo-3-fluorophenyl)methyl]-2-morpholin-4-ylethanamine

N-[(4-bromo-3-fluorophenyl)methyl]-2-morpholin-4-ylethanamine (PubChem CID 81002055) has the molecular formula C13H18BrFN2O and a molecular weight of 317.20 g/mol. Its IUPAC name is N-[(4-bromo-3-fluorophenyl)methyl]-2-morpholin-4-ylethanamine.

Molecular Properties

Compound NameN-[(4-bromo-3-fluorophenyl)methyl]-2-morpholin-4-ylethanamine
PubChem CID81002055
Molecular FormulaC13H18BrFN2O
Molecular Weight317.20 g/mol
Exact Mass316.06
IUPAC NameN-[(4-bromo-3-fluorophenyl)methyl]-2-morpholin-4-ylethanamine
SMILESFc1cc(CNCCN2CCOCC2)ccc1Br
InChIInChI=1S/C13H18BrFN2O/c14-12-2-1-11(9-13(12)15)10-16-3-4-17-5-7-18-8-6-17/h1-2,9,16H,3-8,10H2
InChIKeyNSHDSSPOXVXJKX-UHFFFAOYSA-N
XLogP2.01
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.20
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(4-bromo-3-fluorophenyl)methyl]-2-morpholin-4-ylethanamine?
The IUPAC name of N-[(4-bromo-3-fluorophenyl)methyl]-2-morpholin-4-ylethanamine (CID 81002055) is N-[(4-bromo-3-fluorophenyl)methyl]-2-morpholin-4-ylethanamine.
What is the SMILES notation for N-[(4-bromo-3-fluorophenyl)methyl]-2-morpholin-4-ylethanamine?
The canonical SMILES for N-[(4-bromo-3-fluorophenyl)methyl]-2-morpholin-4-ylethanamine is Fc1cc(CNCCN2CCOCC2)ccc1Br.
What is the InChIKey of N-[(4-bromo-3-fluorophenyl)methyl]-2-morpholin-4-ylethanamine?
The InChIKey is NSHDSSPOXVXJKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrFN2O/c14-12-2-1-11(9-13(12)15)10-16-3-4-17-5-7-18-8-6-17/h1-2,9,16H,3-8,10H2.
What are the key properties of N-[(4-bromo-3-fluorophenyl)methyl]-2-morpholin-4-ylethanamine?
N-[(4-bromo-3-fluorophenyl)methyl]-2-morpholin-4-ylethanamine has a molecular weight of 317.20 g/mol, XLogP of 2.01, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-bromo-3-fluorophenyl)methyl]-2-morpholin-4-ylethanamine is sourced from PubChem (CID 81002055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).