6-[4-[1-(4-bromophenyl)ethyl]-3-fluorophenoxy]-N-methylhexan-1-amine

C21H27BrFNO — CID 138734175

IUPAC6-[4-[1-(4-bromophenyl)ethyl]-3-fluorophenoxy]-N-methylhexan-1-amine
SMILESCNCCCCCCOc1ccc(C(C)c2ccc(Br)cc2)c(F)c1
InChIInChI=1S/C21H27BrFNO/c1-16(17-7-9-18(22)10-8-17)20-12-11-19(15-21(20)23)25-14-6-4-3-5-13-24-2/h7-12,15-16,24H,3-6,13-14H2,1-2H3
InChIKeyJJXKSTVDLJKSDO-UHFFFAOYSA-N
MW408.36 g/mol
LogP5.90
Rot. Bonds10

About 6-[4-[1-(4-bromophenyl)ethyl]-3-fluorophenoxy]-N-methylhexan-1-amine

6-[4-[1-(4-bromophenyl)ethyl]-3-fluorophenoxy]-N-methylhexan-1-amine (PubChem CID 138734175) has the molecular formula C21H27BrFNO and a molecular weight of 408.36 g/mol. Its IUPAC name is 6-[4-[1-(4-bromophenyl)ethyl]-3-fluorophenoxy]-N-methylhexan-1-amine.

Molecular Properties

Compound Name6-[4-[1-(4-bromophenyl)ethyl]-3-fluorophenoxy]-N-methylhexan-1-amine
PubChem CID138734175
Molecular FormulaC21H27BrFNO
Molecular Weight408.36 g/mol
Exact Mass407.13
IUPAC Name6-[4-[1-(4-bromophenyl)ethyl]-3-fluorophenoxy]-N-methylhexan-1-amine
SMILESCNCCCCCCOc1ccc(C(C)c2ccc(Br)cc2)c(F)c1
InChIInChI=1S/C21H27BrFNO/c1-16(17-7-9-18(22)10-8-17)20-12-11-19(15-21(20)23)25-14-6-4-3-5-13-24-2/h7-12,15-16,24H,3-6,13-14H2,1-2H3
InChIKeyJJXKSTVDLJKSDO-UHFFFAOYSA-N
XLogP5.90
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.36
LogP ≤ 55.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 6-[4-[1-(4-bromophenyl)ethyl]-3-fluorophenoxy]-N-methylhexan-1-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-[4-[1-(4-bromophenyl)ethyl]-3-fluorophenoxy]-N-methylhexan-1-amine?
The IUPAC name of 6-[4-[1-(4-bromophenyl)ethyl]-3-fluorophenoxy]-N-methylhexan-1-amine (CID 138734175) is 6-[4-[1-(4-bromophenyl)ethyl]-3-fluorophenoxy]-N-methylhexan-1-amine.
What is the SMILES notation for 6-[4-[1-(4-bromophenyl)ethyl]-3-fluorophenoxy]-N-methylhexan-1-amine?
The canonical SMILES for 6-[4-[1-(4-bromophenyl)ethyl]-3-fluorophenoxy]-N-methylhexan-1-amine is CNCCCCCCOc1ccc(C(C)c2ccc(Br)cc2)c(F)c1.
What is the InChIKey of 6-[4-[1-(4-bromophenyl)ethyl]-3-fluorophenoxy]-N-methylhexan-1-amine?
The InChIKey is JJXKSTVDLJKSDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27BrFNO/c1-16(17-7-9-18(22)10-8-17)20-12-11-19(15-21(20)23)25-14-6-4-3-5-13-24-2/h7-12,15-16,24H,3-6,13-14H2,1-2H3.
What are the key properties of 6-[4-[1-(4-bromophenyl)ethyl]-3-fluorophenoxy]-N-methylhexan-1-amine?
6-[4-[1-(4-bromophenyl)ethyl]-3-fluorophenoxy]-N-methylhexan-1-amine has a molecular weight of 408.36 g/mol, XLogP of 5.90, 10 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[1-(4-bromophenyl)ethyl]-3-fluorophenoxy]-N-methylhexan-1-amine is sourced from PubChem (CID 138734175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).