2-[(3-bromo-5-fluorophenyl)methyl]-2-ethyl-N-propylhexan-1-amine

C18H29BrFN — CID 79697364

IUPAC2-[(3-bromo-5-fluorophenyl)methyl]-2-ethyl-N-propylhexan-1-amine
SMILESCCCCC(CC)(CNCCC)Cc1cc(F)cc(Br)c1
InChIInChI=1S/C18H29BrFN/c1-4-7-8-18(6-3,14-21-9-5-2)13-15-10-16(19)12-17(20)11-15/h10-12,21H,4-9,13-14H2,1-3H3
InChIKeyUILNUJQLEJYOID-UHFFFAOYSA-N
MW358.34 g/mol
LogP5.72
Rot. Bonds10

About 2-[(3-bromo-5-fluorophenyl)methyl]-2-ethyl-N-propylhexan-1-amine

2-[(3-bromo-5-fluorophenyl)methyl]-2-ethyl-N-propylhexan-1-amine (PubChem CID 79697364) has the molecular formula C18H29BrFN and a molecular weight of 358.34 g/mol. Its IUPAC name is 2-[(3-bromo-5-fluorophenyl)methyl]-2-ethyl-N-propylhexan-1-amine.

Molecular Properties

Compound Name2-[(3-bromo-5-fluorophenyl)methyl]-2-ethyl-N-propylhexan-1-amine
PubChem CID79697364
Molecular FormulaC18H29BrFN
Molecular Weight358.34 g/mol
Exact Mass357.15
IUPAC Name2-[(3-bromo-5-fluorophenyl)methyl]-2-ethyl-N-propylhexan-1-amine
SMILESCCCCC(CC)(CNCCC)Cc1cc(F)cc(Br)c1
InChIInChI=1S/C18H29BrFN/c1-4-7-8-18(6-3,14-21-9-5-2)13-15-10-16(19)12-17(20)11-15/h10-12,21H,4-9,13-14H2,1-3H3
InChIKeyUILNUJQLEJYOID-UHFFFAOYSA-N
XLogP5.72
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500358.34
LogP ≤ 55.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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 2-[(3-bromo-5-fluorophenyl)methyl]-2-ethyl-N-propylhexan-1-amine?
The IUPAC name of 2-[(3-bromo-5-fluorophenyl)methyl]-2-ethyl-N-propylhexan-1-amine (CID 79697364) is 2-[(3-bromo-5-fluorophenyl)methyl]-2-ethyl-N-propylhexan-1-amine.
What is the SMILES notation for 2-[(3-bromo-5-fluorophenyl)methyl]-2-ethyl-N-propylhexan-1-amine?
The canonical SMILES for 2-[(3-bromo-5-fluorophenyl)methyl]-2-ethyl-N-propylhexan-1-amine is CCCCC(CC)(CNCCC)Cc1cc(F)cc(Br)c1.
What is the InChIKey of 2-[(3-bromo-5-fluorophenyl)methyl]-2-ethyl-N-propylhexan-1-amine?
The InChIKey is UILNUJQLEJYOID-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29BrFN/c1-4-7-8-18(6-3,14-21-9-5-2)13-15-10-16(19)12-17(20)11-15/h10-12,21H,4-9,13-14H2,1-3H3.
What are the key properties of 2-[(3-bromo-5-fluorophenyl)methyl]-2-ethyl-N-propylhexan-1-amine?
2-[(3-bromo-5-fluorophenyl)methyl]-2-ethyl-N-propylhexan-1-amine has a molecular weight of 358.34 g/mol, XLogP of 5.72, 10 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-bromo-5-fluorophenyl)methyl]-2-ethyl-N-propylhexan-1-amine is sourced from PubChem (CID 79697364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).