N-[2-(5-bromo-2-fluorophenoxy)ethyl]-2-methylcyclohexan-1-amine

C15H21BrFNO — CID 114677037

IUPACN-[2-(5-bromo-2-fluorophenoxy)ethyl]-2-methylcyclohexan-1-amine
SMILESCC1CCCCC1NCCOc1cc(Br)ccc1F
InChIInChI=1S/C15H21BrFNO/c1-11-4-2-3-5-14(11)18-8-9-19-15-10-12(16)6-7-13(15)17/h6-7,10-11,14,18H,2-5,8-9H2,1H3
InChIKeyFYYVCLJUDXDVER-UHFFFAOYSA-N
MW330.24 g/mol
LogP4.14
Rot. Bonds5

About N-[2-(5-bromo-2-fluorophenoxy)ethyl]-2-methylcyclohexan-1-amine

N-[2-(5-bromo-2-fluorophenoxy)ethyl]-2-methylcyclohexan-1-amine (PubChem CID 114677037) has the molecular formula C15H21BrFNO and a molecular weight of 330.24 g/mol. Its IUPAC name is N-[2-(5-bromo-2-fluorophenoxy)ethyl]-2-methylcyclohexan-1-amine.

Molecular Properties

Compound NameN-[2-(5-bromo-2-fluorophenoxy)ethyl]-2-methylcyclohexan-1-amine
PubChem CID114677037
Molecular FormulaC15H21BrFNO
Molecular Weight330.24 g/mol
Exact Mass329.08
IUPAC NameN-[2-(5-bromo-2-fluorophenoxy)ethyl]-2-methylcyclohexan-1-amine
SMILESCC1CCCCC1NCCOc1cc(Br)ccc1F
InChIInChI=1S/C15H21BrFNO/c1-11-4-2-3-5-14(11)18-8-9-19-15-10-12(16)6-7-13(15)17/h6-7,10-11,14,18H,2-5,8-9H2,1H3
InChIKeyFYYVCLJUDXDVER-UHFFFAOYSA-N
XLogP4.14
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 ≤ 54.14
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-chloro-2-methylphenoxy)ethyl]-2-methylcyclohexan-1-amine
CID 63506584
N-[2-(2-fluoro-5-methylphenoxy)ethyl]cyclopentanamine
CID 64854315
N-[2-(4-chloro-2,6-dimethylphenoxy)ethyl]-2-methylcyclohexan-1-amine
CID 63506543
tert-butyl N-[2-(5-bromo-2-fluorophenoxy)ethyl]carbamate
CID 138986153
N-[2-(5-bromo-2,3-difluorophenoxy)ethyl]cyclohexanamine
CID 107101679
N-[2-(5-bromo-2-fluorophenoxy)ethyl]butan-2-amine
CID 114676978
2-[2-(5-bromo-2-fluorophenoxy)ethyl]-1,3-dioxane
CID 91636277
N-[2-[(2-fluorophenyl)methoxy]ethyl]-2-methylcyclohexan-1-amine
CID 63934955
4-bromo-1-fluoro-2-(2-fluoroethoxy)benzene
CID 86627693
N-[2-(4-chloro-3,5-dimethylphenoxy)ethyl]-2-methylcyclohexan-1-amine
CID 63516082
N-[3-(2,5-difluorophenoxy)propyl]cyclohexanamine
CID 63273078
N,N-dimethyl-3-[2-[(2-methylcyclohexyl)amino]ethoxy]aniline
CID 62585348

Frequently Asked Questions

What is the IUPAC name of N-[2-(5-bromo-2-fluorophenoxy)ethyl]-2-methylcyclohexan-1-amine?
The IUPAC name of N-[2-(5-bromo-2-fluorophenoxy)ethyl]-2-methylcyclohexan-1-amine (CID 114677037) is N-[2-(5-bromo-2-fluorophenoxy)ethyl]-2-methylcyclohexan-1-amine.
What is the SMILES notation for N-[2-(5-bromo-2-fluorophenoxy)ethyl]-2-methylcyclohexan-1-amine?
The canonical SMILES for N-[2-(5-bromo-2-fluorophenoxy)ethyl]-2-methylcyclohexan-1-amine is CC1CCCCC1NCCOc1cc(Br)ccc1F.
What is the InChIKey of N-[2-(5-bromo-2-fluorophenoxy)ethyl]-2-methylcyclohexan-1-amine?
The InChIKey is FYYVCLJUDXDVER-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21BrFNO/c1-11-4-2-3-5-14(11)18-8-9-19-15-10-12(16)6-7-13(15)17/h6-7,10-11,14,18H,2-5,8-9H2,1H3.
What are the key properties of N-[2-(5-bromo-2-fluorophenoxy)ethyl]-2-methylcyclohexan-1-amine?
N-[2-(5-bromo-2-fluorophenoxy)ethyl]-2-methylcyclohexan-1-amine has a molecular weight of 330.24 g/mol, XLogP of 4.14, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(5-bromo-2-fluorophenoxy)ethyl]-2-methylcyclohexan-1-amine is sourced from PubChem (CID 114677037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).