2-[(3-bromo-4-fluorophenyl)methyl]-N-tert-butyl-2,3-dimethylbutan-1-amine

C17H27BrFN — CID 83150984

IUPAC2-[(3-bromo-4-fluorophenyl)methyl]-N-tert-butyl-2,3-dimethylbutan-1-amine
SMILESCC(C)C(C)(CNC(C)(C)C)Cc1ccc(F)c(Br)c1
InChIInChI=1S/C17H27BrFN/c1-12(2)17(6,11-20-16(3,4)5)10-13-7-8-15(19)14(18)9-13/h7-9,12,20H,10-11H2,1-6H3
InChIKeyIXULIKZGVAOTJU-UHFFFAOYSA-N
MW344.31 g/mol
LogP5.18
Rot. Bonds5

About 2-[(3-bromo-4-fluorophenyl)methyl]-N-tert-butyl-2,3-dimethylbutan-1-amine

2-[(3-bromo-4-fluorophenyl)methyl]-N-tert-butyl-2,3-dimethylbutan-1-amine (PubChem CID 83150984) has the molecular formula C17H27BrFN and a molecular weight of 344.31 g/mol. Its IUPAC name is 2-[(3-bromo-4-fluorophenyl)methyl]-N-tert-butyl-2,3-dimethylbutan-1-amine.

Molecular Properties

Compound Name2-[(3-bromo-4-fluorophenyl)methyl]-N-tert-butyl-2,3-dimethylbutan-1-amine
PubChem CID83150984
Molecular FormulaC17H27BrFN
Molecular Weight344.31 g/mol
Exact Mass343.13
IUPAC Name2-[(3-bromo-4-fluorophenyl)methyl]-N-tert-butyl-2,3-dimethylbutan-1-amine
SMILESCC(C)C(C)(CNC(C)(C)C)Cc1ccc(F)c(Br)c1
InChIInChI=1S/C17H27BrFN/c1-12(2)17(6,11-20-16(3,4)5)10-13-7-8-15(19)14(18)9-13/h7-9,12,20H,10-11H2,1-6H3
InChIKeyIXULIKZGVAOTJU-UHFFFAOYSA-N
XLogP5.18
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500344.31
LogP ≤ 55.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

2-[(4-bromo-2-fluorophenyl)methyl]-N-tert-butyl-2,3-dimethylbutan-1-amine
CID 83149989
3-[(3-bromo-4-fluorophenyl)methylamino]-3-methylbutan-2-ol
CID 115866672
2-[(3-bromo-4-fluorophenyl)methyl]-N,2-dimethylbutan-1-amine
CID 62723478
3-(3-bromo-4-fluorophenyl)-2,2-dimethylpropanal
CID 130631347
4-[2,2-bis(bromomethyl)-4-methylpentyl]-2-bromo-1-fluorobenzene
CID 79453796
2-[(4-chloro-3-fluorophenyl)methyl]-N-ethyl-2,3-dimethylbutan-1-amine
CID 107897588
methyl 3-(3-bromo-4-fluorophenyl)-2,2-dimethylpropanoate
CID 117275044
N-[3-(3-bromo-4-fluorophenyl)-2-cyclopentylpropyl]-2-methylpropan-2-amine
CID 115926829
3-(3-bromo-4-fluorophenyl)-2-cyclopropyl-N-ethyl-2-methylpropan-1-amine
CID 83148247
1-(3-bromo-4-fluorophenyl)-N,4,6,6-tetramethylheptan-2-amine
CID 115818913
3-(3-bromo-2,6-difluorophenyl)-N-tert-butyl-2,2-dimethylpropan-1-amine
CID 106271326
1-(3-bromo-4-fluorophenyl)-3-(4-methoxyphenyl)-2-methylpropan-2-amine
CID 63273009

Frequently Asked Questions

What is the IUPAC name of 2-[(3-bromo-4-fluorophenyl)methyl]-N-tert-butyl-2,3-dimethylbutan-1-amine?
The IUPAC name of 2-[(3-bromo-4-fluorophenyl)methyl]-N-tert-butyl-2,3-dimethylbutan-1-amine (CID 83150984) is 2-[(3-bromo-4-fluorophenyl)methyl]-N-tert-butyl-2,3-dimethylbutan-1-amine.
What is the SMILES notation for 2-[(3-bromo-4-fluorophenyl)methyl]-N-tert-butyl-2,3-dimethylbutan-1-amine?
The canonical SMILES for 2-[(3-bromo-4-fluorophenyl)methyl]-N-tert-butyl-2,3-dimethylbutan-1-amine is CC(C)C(C)(CNC(C)(C)C)Cc1ccc(F)c(Br)c1.
What is the InChIKey of 2-[(3-bromo-4-fluorophenyl)methyl]-N-tert-butyl-2,3-dimethylbutan-1-amine?
The InChIKey is IXULIKZGVAOTJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27BrFN/c1-12(2)17(6,11-20-16(3,4)5)10-13-7-8-15(19)14(18)9-13/h7-9,12,20H,10-11H2,1-6H3.
What are the key properties of 2-[(3-bromo-4-fluorophenyl)methyl]-N-tert-butyl-2,3-dimethylbutan-1-amine?
2-[(3-bromo-4-fluorophenyl)methyl]-N-tert-butyl-2,3-dimethylbutan-1-amine has a molecular weight of 344.31 g/mol, XLogP of 5.18, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-bromo-4-fluorophenyl)methyl]-N-tert-butyl-2,3-dimethylbutan-1-amine is sourced from PubChem (CID 83150984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).