N-[2-(3-bromo-5-fluorophenoxy)ethyl]cycloheptanamine

C15H21BrFNO — CID 81326014

IUPACN-[2-(3-bromo-5-fluorophenoxy)ethyl]cycloheptanamine
SMILESFc1cc(Br)cc(OCCNC2CCCCCC2)c1
InChIInChI=1S/C15H21BrFNO/c16-12-9-13(17)11-15(10-12)19-8-7-18-14-5-3-1-2-4-6-14/h9-11,14,18H,1-8H2
InChIKeyJVHUNRSTZFKZJL-UHFFFAOYSA-N
MW330.24 g/mol
LogP4.28
Rot. Bonds5

About N-[2-(3-bromo-5-fluorophenoxy)ethyl]cycloheptanamine

N-[2-(3-bromo-5-fluorophenoxy)ethyl]cycloheptanamine (PubChem CID 81326014) has the molecular formula C15H21BrFNO and a molecular weight of 330.24 g/mol. Its IUPAC name is N-[2-(3-bromo-5-fluorophenoxy)ethyl]cycloheptanamine.

Molecular Properties

Compound NameN-[2-(3-bromo-5-fluorophenoxy)ethyl]cycloheptanamine
PubChem CID81326014
Molecular FormulaC15H21BrFNO
Molecular Weight330.24 g/mol
Exact Mass329.08
IUPAC NameN-[2-(3-bromo-5-fluorophenoxy)ethyl]cycloheptanamine
SMILESFc1cc(Br)cc(OCCNC2CCCCCC2)c1
InChIInChI=1S/C15H21BrFNO/c16-12-9-13(17)11-15(10-12)19-8-7-18-14-5-3-1-2-4-6-14/h9-11,14,18H,1-8H2
InChIKeyJVHUNRSTZFKZJL-UHFFFAOYSA-N
XLogP4.28
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.24
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(4-fluorophenoxy)ethyl]cyclohexanamine
CID 46835310
N-[2-(3,5-difluorophenoxy)ethyl]-4-methylcyclohexan-1-amine
CID 62784905
N-[2-(5-bromo-2,3-difluorophenoxy)ethyl]cyclohexanamine
CID 107101679
1-bromo-3-cyclohexyloxy-5-fluorobenzene
CID 81332187
N-[3-(4-fluorophenoxy)propyl]cyclohexanamine
CID 60683502
N-[2-(3-fluoro-4-methylphenoxy)ethyl]cycloheptanamine
CID 107170950
N-[3-(3-fluorophenoxy)propyl]cyclopentanamine
CID 62571696
2-N-[2-(3-bromo-5-fluorophenoxy)ethyl]-2-cyclopropylpropane-1,2-diamine;hydrochloride
CID 120966440
3-(3-bromo-5-fluorophenoxy)-N-ethylpropan-1-amine
CID 81331914
N-[2-(3-fluorophenoxy)ethyl]cyclopropanamine
CID 29015732
1-[2-(3-bromo-5-fluorophenoxy)ethyl]-N-methylpiperidin-4-amine
CID 120966208
2-(3-bromo-5-fluorophenoxy)-1-cyclohexylethanone
CID 113449047

Frequently Asked Questions

What is the IUPAC name of N-[2-(3-bromo-5-fluorophenoxy)ethyl]cycloheptanamine?
The IUPAC name of N-[2-(3-bromo-5-fluorophenoxy)ethyl]cycloheptanamine (CID 81326014) is N-[2-(3-bromo-5-fluorophenoxy)ethyl]cycloheptanamine.
What is the SMILES notation for N-[2-(3-bromo-5-fluorophenoxy)ethyl]cycloheptanamine?
The canonical SMILES for N-[2-(3-bromo-5-fluorophenoxy)ethyl]cycloheptanamine is Fc1cc(Br)cc(OCCNC2CCCCCC2)c1.
What is the InChIKey of N-[2-(3-bromo-5-fluorophenoxy)ethyl]cycloheptanamine?
The InChIKey is JVHUNRSTZFKZJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21BrFNO/c16-12-9-13(17)11-15(10-12)19-8-7-18-14-5-3-1-2-4-6-14/h9-11,14,18H,1-8H2.
What are the key properties of N-[2-(3-bromo-5-fluorophenoxy)ethyl]cycloheptanamine?
N-[2-(3-bromo-5-fluorophenoxy)ethyl]cycloheptanamine has a molecular weight of 330.24 g/mol, XLogP of 4.28, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3-bromo-5-fluorophenoxy)ethyl]cycloheptanamine is sourced from PubChem (CID 81326014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).