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

C13H19BrFN — CID 62723478

IUPAC2-[(3-bromo-4-fluorophenyl)methyl]-N,2-dimethylbutan-1-amine
SMILESCCC(C)(CNC)Cc1ccc(F)c(Br)c1
InChIInChI=1S/C13H19BrFN/c1-4-13(2,9-16-3)8-10-5-6-12(15)11(14)7-10/h5-7,16H,4,8-9H2,1-3H3
InChIKeyOHMJAIPGJXQRBD-UHFFFAOYSA-N
MW288.20 g/mol
LogP3.77
Rot. Bonds5

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

2-[(3-bromo-4-fluorophenyl)methyl]-N,2-dimethylbutan-1-amine (PubChem CID 62723478) has the molecular formula C13H19BrFN and a molecular weight of 288.20 g/mol. Its IUPAC name is 2-[(3-bromo-4-fluorophenyl)methyl]-N,2-dimethylbutan-1-amine.

Molecular Properties

Compound Name2-[(3-bromo-4-fluorophenyl)methyl]-N,2-dimethylbutan-1-amine
PubChem CID62723478
Molecular FormulaC13H19BrFN
Molecular Weight288.20 g/mol
Exact Mass287.07
IUPAC Name2-[(3-bromo-4-fluorophenyl)methyl]-N,2-dimethylbutan-1-amine
SMILESCCC(C)(CNC)Cc1ccc(F)c(Br)c1
InChIInChI=1S/C13H19BrFN/c1-4-13(2,9-16-3)8-10-5-6-12(15)11(14)7-10/h5-7,16H,4,8-9H2,1-3H3
InChIKeyOHMJAIPGJXQRBD-UHFFFAOYSA-N
XLogP3.77
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.20
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

2-[(5-bromo-2-fluorophenyl)methyl]-N,2-dimethylbutan-1-amine
CID 62726256
N,2-dimethyl-2-[(4-methylphenyl)methyl]butan-1-amine
CID 62723481
N-[(3-bromo-4-fluorophenyl)methyl]-2,2-dimethylbutan-1-amine
CID 103698815
2-[(3-bromo-4-fluorophenyl)methyl]-2-fluorobutan-1-amine
CID 112565924
4-(3-bromo-4-fluorophenyl)-3,3-dimethyl-N-propylbutan-1-amine
CID 81022999
3-(3-bromo-4-fluorophenyl)-2-cyclopropyl-N-ethyl-2-methylpropan-1-amine
CID 83148247
2-bromo-1-fluoro-4-pentylbenzene
CID 155293840
3-(3-bromo-4-fluorophenyl)-2,2-dimethylpropanal
CID 130631347
2-[(3-bromo-2,6-difluorophenyl)methyl]-N,2-dimethylpentan-1-amine
CID 114166681
2-[(5-bromo-2-fluorophenyl)methyl]-N,2-dimethylpentan-1-amine
CID 62723407
2-[(3-bromo-4-fluorophenyl)methyl]-N-tert-butyl-2,3-dimethylbutan-1-amine
CID 83150984
2-bromo-1-fluoro-4-undecylbenzene
CID 10958447

Frequently Asked Questions

What is the IUPAC name of 2-[(3-bromo-4-fluorophenyl)methyl]-N,2-dimethylbutan-1-amine?
The IUPAC name of 2-[(3-bromo-4-fluorophenyl)methyl]-N,2-dimethylbutan-1-amine (CID 62723478) is 2-[(3-bromo-4-fluorophenyl)methyl]-N,2-dimethylbutan-1-amine.
What is the SMILES notation for 2-[(3-bromo-4-fluorophenyl)methyl]-N,2-dimethylbutan-1-amine?
The canonical SMILES for 2-[(3-bromo-4-fluorophenyl)methyl]-N,2-dimethylbutan-1-amine is CCC(C)(CNC)Cc1ccc(F)c(Br)c1.
What is the InChIKey of 2-[(3-bromo-4-fluorophenyl)methyl]-N,2-dimethylbutan-1-amine?
The InChIKey is OHMJAIPGJXQRBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19BrFN/c1-4-13(2,9-16-3)8-10-5-6-12(15)11(14)7-10/h5-7,16H,4,8-9H2,1-3H3.
What are the key properties of 2-[(3-bromo-4-fluorophenyl)methyl]-N,2-dimethylbutan-1-amine?
2-[(3-bromo-4-fluorophenyl)methyl]-N,2-dimethylbutan-1-amine has a molecular weight of 288.20 g/mol, XLogP of 3.77, 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,2-dimethylbutan-1-amine is sourced from PubChem (CID 62723478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).