6-[4-[2-(4-bromophenyl)ethyl]-3-fluorophenoxy]-N-methylhexan-1-amine

C21H27BrFNO — CID 138741074

IUPAC6-[4-[2-(4-bromophenyl)ethyl]-3-fluorophenoxy]-N-methylhexan-1-amine
SMILESCNCCCCCCOc1ccc(CCc2ccc(Br)cc2)c(F)c1
InChIInChI=1S/C21H27BrFNO/c1-24-14-4-2-3-5-15-25-20-13-10-18(21(23)16-20)9-6-17-7-11-19(22)12-8-17/h7-8,10-13,16,24H,2-6,9,14-15H2,1H3
InChIKeyYRQGXKLJFWXQPS-UHFFFAOYSA-N
MW408.36 g/mol
LogP5.53
Rot. Bonds11

About 6-[4-[2-(4-bromophenyl)ethyl]-3-fluorophenoxy]-N-methylhexan-1-amine

6-[4-[2-(4-bromophenyl)ethyl]-3-fluorophenoxy]-N-methylhexan-1-amine (PubChem CID 138741074) has the molecular formula C21H27BrFNO and a molecular weight of 408.36 g/mol. Its IUPAC name is 6-[4-[2-(4-bromophenyl)ethyl]-3-fluorophenoxy]-N-methylhexan-1-amine.

Molecular Properties

Compound Name6-[4-[2-(4-bromophenyl)ethyl]-3-fluorophenoxy]-N-methylhexan-1-amine
PubChem CID138741074
Molecular FormulaC21H27BrFNO
Molecular Weight408.36 g/mol
Exact Mass407.13
IUPAC Name6-[4-[2-(4-bromophenyl)ethyl]-3-fluorophenoxy]-N-methylhexan-1-amine
SMILESCNCCCCCCOc1ccc(CCc2ccc(Br)cc2)c(F)c1
InChIInChI=1S/C21H27BrFNO/c1-24-14-4-2-3-5-15-25-20-13-10-18(21(23)16-20)9-6-17-7-11-19(22)12-8-17/h7-8,10-13,16,24H,2-6,9,14-15H2,1H3
InChIKeyYRQGXKLJFWXQPS-UHFFFAOYSA-N
XLogP5.53
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.36
LogP ≤ 55.53
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

6-(4-bromo-3-fluorophenoxy)-N-methylhexan-1-amine
CID 65201441
4-butoxy-1-[2-[4-[2-(4-butoxy-2-fluorophenyl)ethyl]phenyl]ethyl]-2-fluorobenzene
CID 19008316
6-[4-[(S)-(4-bromophenyl)-(methylamino)methyl]-3-fluorophenoxy]-N-methylhexan-1-amine
CID 138741073
4-(3-bromo-4-fluorophenoxy)-N-methylbutan-1-amine
CID 83234496
6-(6-bromonaphthalen-2-yl)oxy-N-methylhexan-1-amine
CID 10133896
6-[4-[(4-bromophenyl)methyl]-3-fluorophenoxy]-N-methyl-N-prop-2-enylhexan-1-amine
CID 57165433
6-(6-bromonaphthalen-2-yl)oxy-N-methylhexan-1-amine;hydrochloride
CID 10133895
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
1-[2-[4-[11-[4-[2-(2,3-difluoro-4-methoxyphenyl)ethyl]-3-fluorophenoxy]-6,6-difluoroundecoxy]phenyl]ethyl]-2,3-difluoro-4-methoxybenzene
CID 122542448
4-bromo-2-fluoro-1-[(3-fluoro-4-methylphenoxy)methyl]benzene
CID 107170184
1-fluoro-6-[2-(2-fluoro-4-pentoxyphenyl)ethyl]-2-[2-(3,4,5-trifluorophenyl)ethyl]naphthalene
CID 139871545

Frequently Asked Questions

What is the IUPAC name of 6-[4-[2-(4-bromophenyl)ethyl]-3-fluorophenoxy]-N-methylhexan-1-amine?
The IUPAC name of 6-[4-[2-(4-bromophenyl)ethyl]-3-fluorophenoxy]-N-methylhexan-1-amine (CID 138741074) is 6-[4-[2-(4-bromophenyl)ethyl]-3-fluorophenoxy]-N-methylhexan-1-amine.
What is the SMILES notation for 6-[4-[2-(4-bromophenyl)ethyl]-3-fluorophenoxy]-N-methylhexan-1-amine?
The canonical SMILES for 6-[4-[2-(4-bromophenyl)ethyl]-3-fluorophenoxy]-N-methylhexan-1-amine is CNCCCCCCOc1ccc(CCc2ccc(Br)cc2)c(F)c1.
What is the InChIKey of 6-[4-[2-(4-bromophenyl)ethyl]-3-fluorophenoxy]-N-methylhexan-1-amine?
The InChIKey is YRQGXKLJFWXQPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27BrFNO/c1-24-14-4-2-3-5-15-25-20-13-10-18(21(23)16-20)9-6-17-7-11-19(22)12-8-17/h7-8,10-13,16,24H,2-6,9,14-15H2,1H3.
What are the key properties of 6-[4-[2-(4-bromophenyl)ethyl]-3-fluorophenoxy]-N-methylhexan-1-amine?
6-[4-[2-(4-bromophenyl)ethyl]-3-fluorophenoxy]-N-methylhexan-1-amine has a molecular weight of 408.36 g/mol, XLogP of 5.53, 11 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[2-(4-bromophenyl)ethyl]-3-fluorophenoxy]-N-methylhexan-1-amine is sourced from PubChem (CID 138741074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).