1-(5-bromo-4-fluoro-2-methoxyphenyl)-N,3,5,5-tetramethylhexan-1-amine

C17H27BrFNO — CID 103394656

IUPAC1-(5-bromo-4-fluoro-2-methoxyphenyl)-N,3,5,5-tetramethylhexan-1-amine
SMILESCNC(CC(C)CC(C)(C)C)c1cc(Br)c(F)cc1OC
InChIInChI=1S/C17H27BrFNO/c1-11(10-17(2,3)4)7-15(20-5)12-8-13(18)14(19)9-16(12)21-6/h8-9,11,15,20H,7,10H2,1-6H3
InChIKeyPRNXOFRWTPFBND-UHFFFAOYSA-N
MW360.31 g/mol
LogP5.32
Rot. Bonds6

About 1-(5-bromo-4-fluoro-2-methoxyphenyl)-N,3,5,5-tetramethylhexan-1-amine

1-(5-bromo-4-fluoro-2-methoxyphenyl)-N,3,5,5-tetramethylhexan-1-amine (PubChem CID 103394656) has the molecular formula C17H27BrFNO and a molecular weight of 360.31 g/mol. Its IUPAC name is 1-(5-bromo-4-fluoro-2-methoxyphenyl)-N,3,5,5-tetramethylhexan-1-amine.

Molecular Properties

Compound Name1-(5-bromo-4-fluoro-2-methoxyphenyl)-N,3,5,5-tetramethylhexan-1-amine
PubChem CID103394656
Molecular FormulaC17H27BrFNO
Molecular Weight360.31 g/mol
Exact Mass359.13
IUPAC Name1-(5-bromo-4-fluoro-2-methoxyphenyl)-N,3,5,5-tetramethylhexan-1-amine
SMILESCNC(CC(C)CC(C)(C)C)c1cc(Br)c(F)cc1OC
InChIInChI=1S/C17H27BrFNO/c1-11(10-17(2,3)4)7-15(20-5)12-8-13(18)14(19)9-16(12)21-6/h8-9,11,15,20H,7,10H2,1-6H3
InChIKeyPRNXOFRWTPFBND-UHFFFAOYSA-N
XLogP5.32
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500360.31
LogP ≤ 55.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(5-fluoro-2-methoxyphenyl)-N,3,5,5-tetramethylhexan-1-amine
CID 43485634
1-(5-bromo-4-fluoro-2-methoxyphenyl)-N-methylbutan-1-amine
CID 103394558
1-(2-fluoro-3-methoxyphenyl)-N,3,5,5-tetramethylhexan-1-amine
CID 105025107
1-(5-bromo-4-fluoro-2-methoxyphenyl)-3-cyclopentyl-N-methylpropan-1-amine
CID 103394525
1-(2-fluoro-4,5-dimethoxyphenyl)-N,3,3-trimethylbutan-1-amine
CID 55125060
1-(5-bromo-4-fluoro-2-methoxyphenyl)-N-methyl-2-(4-methylphenyl)ethanamine
CID 103394564
1-(4-bromo-2,5-dimethoxyphenyl)-N,3-dimethylpentan-1-amine
CID 105056702
1-(2,4-difluoro-5-methylphenyl)-N,3,5,5-tetramethylhexan-1-amine
CID 79724133
1-bromo-5-(1-chloro-3,4,4-trimethylpentyl)-2-fluoro-4-methoxybenzene
CID 103396310
1-(5-bromo-4-fluoro-2-methoxyphenyl)-N-methyl-3-(oxolan-2-yl)propan-1-amine
CID 103394522
1-bromo-2-(1-bromo-3,5,5-trimethylhexyl)-4,5-dimethoxybenzene
CID 63440778
1-(5-bromo-4-fluoro-2-methoxyphenyl)-2,2,3,3,3-pentafluoro-N-methylpropan-1-amine
CID 103394560

Frequently Asked Questions

What is the IUPAC name of 1-(5-bromo-4-fluoro-2-methoxyphenyl)-N,3,5,5-tetramethylhexan-1-amine?
The IUPAC name of 1-(5-bromo-4-fluoro-2-methoxyphenyl)-N,3,5,5-tetramethylhexan-1-amine (CID 103394656) is 1-(5-bromo-4-fluoro-2-methoxyphenyl)-N,3,5,5-tetramethylhexan-1-amine.
What is the SMILES notation for 1-(5-bromo-4-fluoro-2-methoxyphenyl)-N,3,5,5-tetramethylhexan-1-amine?
The canonical SMILES for 1-(5-bromo-4-fluoro-2-methoxyphenyl)-N,3,5,5-tetramethylhexan-1-amine is CNC(CC(C)CC(C)(C)C)c1cc(Br)c(F)cc1OC.
What is the InChIKey of 1-(5-bromo-4-fluoro-2-methoxyphenyl)-N,3,5,5-tetramethylhexan-1-amine?
The InChIKey is PRNXOFRWTPFBND-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27BrFNO/c1-11(10-17(2,3)4)7-15(20-5)12-8-13(18)14(19)9-16(12)21-6/h8-9,11,15,20H,7,10H2,1-6H3.
What are the key properties of 1-(5-bromo-4-fluoro-2-methoxyphenyl)-N,3,5,5-tetramethylhexan-1-amine?
1-(5-bromo-4-fluoro-2-methoxyphenyl)-N,3,5,5-tetramethylhexan-1-amine has a molecular weight of 360.31 g/mol, XLogP of 5.32, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-bromo-4-fluoro-2-methoxyphenyl)-N,3,5,5-tetramethylhexan-1-amine is sourced from PubChem (CID 103394656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).