N-[1-(5-bromo-2-fluorophenyl)ethyl]-7-methyloctan-1-amine

C17H27BrFN — CID 82962730

IUPACN-[1-(5-bromo-2-fluorophenyl)ethyl]-7-methyloctan-1-amine
SMILESCC(C)CCCCCCNC(C)c1cc(Br)ccc1F
InChIInChI=1S/C17H27BrFN/c1-13(2)8-6-4-5-7-11-20-14(3)16-12-15(18)9-10-17(16)19/h9-10,12-14,20H,4-8,11H2,1-3H3
InChIKeyANEUOELMYODLQK-UHFFFAOYSA-N
MW344.31 g/mol
LogP5.85
Rot. Bonds9

About N-[1-(5-bromo-2-fluorophenyl)ethyl]-7-methyloctan-1-amine

N-[1-(5-bromo-2-fluorophenyl)ethyl]-7-methyloctan-1-amine (PubChem CID 82962730) has the molecular formula C17H27BrFN and a molecular weight of 344.31 g/mol. Its IUPAC name is N-[1-(5-bromo-2-fluorophenyl)ethyl]-7-methyloctan-1-amine.

Molecular Properties

Compound NameN-[1-(5-bromo-2-fluorophenyl)ethyl]-7-methyloctan-1-amine
PubChem CID82962730
Molecular FormulaC17H27BrFN
Molecular Weight344.31 g/mol
Exact Mass343.13
IUPAC NameN-[1-(5-bromo-2-fluorophenyl)ethyl]-7-methyloctan-1-amine
SMILESCC(C)CCCCCCNC(C)c1cc(Br)ccc1F
InChIInChI=1S/C17H27BrFN/c1-13(2)8-6-4-5-7-11-20-14(3)16-12-15(18)9-10-17(16)19/h9-10,12-14,20H,4-8,11H2,1-3H3
InChIKeyANEUOELMYODLQK-UHFFFAOYSA-N
XLogP5.85
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500344.31
LogP ≤ 55.85
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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Related Compounds

N-[1-(2,5-difluorophenyl)ethyl]-5-methylhexan-1-amine
CID 115325076
N-[1-(5-bromo-2-fluorophenyl)ethyl]-4-methylsulfanylbutan-1-amine
CID 115721526
N-[1-(4-bromo-2-chlorophenyl)ethyl]-7-methyloctan-1-amine
CID 82773597
3-[1-(5-bromo-2-fluorophenyl)ethylamino]propanenitrile
CID 82963033
N-[1-(4-bromo-2-fluorophenyl)ethyl]-3-methylbutan-1-amine
CID 82961496
N-[1-(4-bromo-2-fluorophenyl)ethyl]decan-1-amine
CID 82963081
N-[1-(5-bromo-2-fluorophenyl)ethyl]-3-(4-methylpiperazin-1-yl)propan-1-amine
CID 81296835
1-(5-bromo-2-fluorophenyl)-N-[2-(4-fluorophenyl)ethyl]ethanamine
CID 82961644
N-[2-[1-(5-bromo-2-fluorophenyl)ethylamino]ethyl]methanesulfonamide
CID 81333212
N-[1-(5-bromo-2-fluorophenyl)ethyl]-2,2-dimethylpropan-1-amine
CID 82963868
N-[1-(4-bromophenyl)ethyl]-5-methylhexan-1-amine
CID 113287271
N-[1-(2-bromophenyl)ethyl]-7-methyloctan-1-amine
CID 43103321

Frequently Asked Questions

What is the IUPAC name of N-[1-(5-bromo-2-fluorophenyl)ethyl]-7-methyloctan-1-amine?
The IUPAC name of N-[1-(5-bromo-2-fluorophenyl)ethyl]-7-methyloctan-1-amine (CID 82962730) is N-[1-(5-bromo-2-fluorophenyl)ethyl]-7-methyloctan-1-amine.
What is the SMILES notation for N-[1-(5-bromo-2-fluorophenyl)ethyl]-7-methyloctan-1-amine?
The canonical SMILES for N-[1-(5-bromo-2-fluorophenyl)ethyl]-7-methyloctan-1-amine is CC(C)CCCCCCNC(C)c1cc(Br)ccc1F.
What is the InChIKey of N-[1-(5-bromo-2-fluorophenyl)ethyl]-7-methyloctan-1-amine?
The InChIKey is ANEUOELMYODLQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27BrFN/c1-13(2)8-6-4-5-7-11-20-14(3)16-12-15(18)9-10-17(16)19/h9-10,12-14,20H,4-8,11H2,1-3H3.
What are the key properties of N-[1-(5-bromo-2-fluorophenyl)ethyl]-7-methyloctan-1-amine?
N-[1-(5-bromo-2-fluorophenyl)ethyl]-7-methyloctan-1-amine has a molecular weight of 344.31 g/mol, XLogP of 5.85, 9 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(5-bromo-2-fluorophenyl)ethyl]-7-methyloctan-1-amine is sourced from PubChem (CID 82962730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).