N-[2-(4-bromo-3-fluorophenoxy)ethyl]-4-methylcyclohexan-1-amine

C15H21BrFNO — CID 65200968

IUPACN-[2-(4-bromo-3-fluorophenoxy)ethyl]-4-methylcyclohexan-1-amine
SMILESCC1CCC(NCCOc2ccc(Br)c(F)c2)CC1
InChIInChI=1S/C15H21BrFNO/c1-11-2-4-12(5-3-11)18-8-9-19-13-6-7-14(16)15(17)10-13/h6-7,10-12,18H,2-5,8-9H2,1H3
InChIKeyBILYAUSHIUPKNR-UHFFFAOYSA-N
MW330.24 g/mol
LogP4.14
Rot. Bonds5

About N-[2-(4-bromo-3-fluorophenoxy)ethyl]-4-methylcyclohexan-1-amine

N-[2-(4-bromo-3-fluorophenoxy)ethyl]-4-methylcyclohexan-1-amine (PubChem CID 65200968) has the molecular formula C15H21BrFNO and a molecular weight of 330.24 g/mol. Its IUPAC name is N-[2-(4-bromo-3-fluorophenoxy)ethyl]-4-methylcyclohexan-1-amine.

Molecular Properties

Compound NameN-[2-(4-bromo-3-fluorophenoxy)ethyl]-4-methylcyclohexan-1-amine
PubChem CID65200968
Molecular FormulaC15H21BrFNO
Molecular Weight330.24 g/mol
Exact Mass329.08
IUPAC NameN-[2-(4-bromo-3-fluorophenoxy)ethyl]-4-methylcyclohexan-1-amine
SMILESCC1CCC(NCCOc2ccc(Br)c(F)c2)CC1
InChIInChI=1S/C15H21BrFNO/c1-11-2-4-12(5-3-11)18-8-9-19-13-6-7-14(16)15(17)10-13/h6-7,10-12,18H,2-5,8-9H2,1H3
InChIKeyBILYAUSHIUPKNR-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-bromo-3-fluorophenoxy)ethyl]cyclopropanamine
CID 65201328
N-[6-(4-bromo-3-fluorophenoxy)hexyl]cyclopropanamine
CID 65201532
N-[2-(3,5-difluorophenoxy)ethyl]-4-methylcyclohexan-1-amine
CID 62784905
N-[2-(3-fluoro-4-methylphenoxy)ethyl]cycloheptanamine
CID 107170950
N-[2-(4-chloro-3-methylphenoxy)ethyl]-4-methylcyclohexan-1-amine
CID 63504887
N-[2-(3-ethoxyphenoxy)ethyl]-4-methylcyclohexan-1-amine
CID 62584366
N-[3-(3-bromo-4-fluorophenoxy)propyl]cyclopentanamine
CID 83234514
N-[3-(4-bromo-3-fluorophenoxy)-2,2-dimethylpropyl]cyclopropanamine
CID 79626291
N-[2-(3-chloro-4-fluorophenoxy)ethyl]cyclopropanamine
CID 62598575
4-methyl-N-[2-(2,4,6-tribromophenoxy)ethyl]cyclohexan-1-amine
CID 63507013
N-[2-(2-bromophenoxy)ethyl]-4-methylcyclohexan-1-amine
CID 55093327
N-[2-(3-tert-butylphenoxy)ethyl]-4-methylcyclohexan-1-amine
CID 63517538

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-bromo-3-fluorophenoxy)ethyl]-4-methylcyclohexan-1-amine?
The IUPAC name of N-[2-(4-bromo-3-fluorophenoxy)ethyl]-4-methylcyclohexan-1-amine (CID 65200968) is N-[2-(4-bromo-3-fluorophenoxy)ethyl]-4-methylcyclohexan-1-amine.
What is the SMILES notation for N-[2-(4-bromo-3-fluorophenoxy)ethyl]-4-methylcyclohexan-1-amine?
The canonical SMILES for N-[2-(4-bromo-3-fluorophenoxy)ethyl]-4-methylcyclohexan-1-amine is CC1CCC(NCCOc2ccc(Br)c(F)c2)CC1.
What is the InChIKey of N-[2-(4-bromo-3-fluorophenoxy)ethyl]-4-methylcyclohexan-1-amine?
The InChIKey is BILYAUSHIUPKNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21BrFNO/c1-11-2-4-12(5-3-11)18-8-9-19-13-6-7-14(16)15(17)10-13/h6-7,10-12,18H,2-5,8-9H2,1H3.
What are the key properties of N-[2-(4-bromo-3-fluorophenoxy)ethyl]-4-methylcyclohexan-1-amine?
N-[2-(4-bromo-3-fluorophenoxy)ethyl]-4-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-(4-bromo-3-fluorophenoxy)ethyl]-4-methylcyclohexan-1-amine is sourced from PubChem (CID 65200968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).