6-[4-[(S)-(4-bromophenyl)-(methylamino)methyl]-3-fluorophenoxy]-N-methylhexan-1-amine

C21H28BrFN2O — CID 138741073

IUPAC6-[4-[(S)-(4-bromophenyl)-(methylamino)methyl]-3-fluorophenoxy]-N-methylhexan-1-amine
SMILESCNCCCCCCOc1ccc([C@@H](NC)c2ccc(Br)cc2)c(F)c1
InChIInChI=1S/C21H28BrFN2O/c1-24-13-5-3-4-6-14-26-18-11-12-19(20(23)15-18)21(25-2)16-7-9-17(22)10-8-16/h7-12,15,21,24-25H,3-6,13-14H2,1-2H3/t21-/m0/s1
InChIKeyBDRBPDLCIOYUFB-NRFANRHFSA-N
MW423.37 g/mol
LogP5.06
Rot. Bonds11

About 6-[4-[(S)-(4-bromophenyl)-(methylamino)methyl]-3-fluorophenoxy]-N-methylhexan-1-amine

6-[4-[(S)-(4-bromophenyl)-(methylamino)methyl]-3-fluorophenoxy]-N-methylhexan-1-amine (PubChem CID 138741073) has the molecular formula C21H28BrFN2O and a molecular weight of 423.37 g/mol. Its IUPAC name is 6-[4-[(S)-(4-bromophenyl)-(methylamino)methyl]-3-fluorophenoxy]-N-methylhexan-1-amine.

Molecular Properties

Compound Name6-[4-[(S)-(4-bromophenyl)-(methylamino)methyl]-3-fluorophenoxy]-N-methylhexan-1-amine
PubChem CID138741073
Molecular FormulaC21H28BrFN2O
Molecular Weight423.37 g/mol
Exact Mass422.14
IUPAC Name6-[4-[(S)-(4-bromophenyl)-(methylamino)methyl]-3-fluorophenoxy]-N-methylhexan-1-amine
SMILESCNCCCCCCOc1ccc([C@@H](NC)c2ccc(Br)cc2)c(F)c1
InChIInChI=1S/C21H28BrFN2O/c1-24-13-5-3-4-6-14-26-18-11-12-19(20(23)15-18)21(25-2)16-7-9-17(22)10-8-16/h7-12,15,21,24-25H,3-6,13-14H2,1-2H3/t21-/m0/s1
InChIKeyBDRBPDLCIOYUFB-NRFANRHFSA-N
XLogP5.06
TPSA33.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.37
LogP ≤ 55.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(4-bromo-2-fluorophenyl)-1-(4-ethoxyphenyl)-N-methylmethanamine
CID 43481879
6-(4-bromo-3-fluorophenoxy)-N-methylhexan-1-amine
CID 65201441
6-[4-[2-(4-bromophenyl)ethyl]-3-fluorophenoxy]-N-methylhexan-1-amine
CID 138741074
4-(3-bromo-4-fluorophenoxy)-N-methylbutan-1-amine
CID 83234496
6-(6-bromonaphthalen-2-yl)oxy-N-methylhexan-1-amine
CID 10133896
1-(4-bromo-2-fluorophenyl)-1-(4-fluorophenyl)-N-methylmethanamine
CID 43481266
6-(6-bromonaphthalen-2-yl)oxy-N-methylhexan-1-amine;hydrochloride
CID 10133895
1-(4-bromo-2-fluorophenyl)-1-(3,4-dimethylphenyl)-N-methylmethanamine
CID 43480168
[(4-bromophenyl)-(2-fluoro-4-methoxyphenyl)methyl]hydrazine
CID 103397533
1-[4-[2-(4-bromophenoxy)ethoxy]-2-fluorophenyl]ethanol
CID 107719528
6-[4-(6-bromo-1H-indazol-3-yl)-3-fluorophenoxy]-N-methylhexan-1-amine
CID 138734236
6-(3-bromo-5-fluorophenoxy)-N-methylhexan-1-amine
CID 81325393

Frequently Asked Questions

What is the IUPAC name of 6-[4-[(S)-(4-bromophenyl)-(methylamino)methyl]-3-fluorophenoxy]-N-methylhexan-1-amine?
The IUPAC name of 6-[4-[(S)-(4-bromophenyl)-(methylamino)methyl]-3-fluorophenoxy]-N-methylhexan-1-amine (CID 138741073) is 6-[4-[(S)-(4-bromophenyl)-(methylamino)methyl]-3-fluorophenoxy]-N-methylhexan-1-amine.
What is the SMILES notation for 6-[4-[(S)-(4-bromophenyl)-(methylamino)methyl]-3-fluorophenoxy]-N-methylhexan-1-amine?
The canonical SMILES for 6-[4-[(S)-(4-bromophenyl)-(methylamino)methyl]-3-fluorophenoxy]-N-methylhexan-1-amine is CNCCCCCCOc1ccc([C@@H](NC)c2ccc(Br)cc2)c(F)c1.
What is the InChIKey of 6-[4-[(S)-(4-bromophenyl)-(methylamino)methyl]-3-fluorophenoxy]-N-methylhexan-1-amine?
The InChIKey is BDRBPDLCIOYUFB-NRFANRHFSA-N. The full InChI is InChI=1S/C21H28BrFN2O/c1-24-13-5-3-4-6-14-26-18-11-12-19(20(23)15-18)21(25-2)16-7-9-17(22)10-8-16/h7-12,15,21,24-25H,3-6,13-14H2,1-2H3/t21-/m0/s1.
What are the key properties of 6-[4-[(S)-(4-bromophenyl)-(methylamino)methyl]-3-fluorophenoxy]-N-methylhexan-1-amine?
6-[4-[(S)-(4-bromophenyl)-(methylamino)methyl]-3-fluorophenoxy]-N-methylhexan-1-amine has a molecular weight of 423.37 g/mol, XLogP of 5.06, 11 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[(S)-(4-bromophenyl)-(methylamino)methyl]-3-fluorophenoxy]-N-methylhexan-1-amine is sourced from PubChem (CID 138741073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).