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

C13H19BrFN — CID 104828121

IUPACN-[(2-bromo-3-fluorophenyl)methyl]-3,3-dimethylbutan-2-amine
SMILESCC(NCc1cccc(F)c1Br)C(C)(C)C
InChIInChI=1S/C13H19BrFN/c1-9(13(2,3)4)16-8-10-6-5-7-11(15)12(10)14/h5-7,9,16H,8H2,1-4H3
InChIKeyZAYIXSZDVYRJQE-UHFFFAOYSA-N
MW288.20 g/mol
LogP4.11
Rot. Bonds3

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

N-[(2-bromo-3-fluorophenyl)methyl]-3,3-dimethylbutan-2-amine (PubChem CID 104828121) has the molecular formula C13H19BrFN and a molecular weight of 288.20 g/mol. Its IUPAC name is N-[(2-bromo-3-fluorophenyl)methyl]-3,3-dimethylbutan-2-amine.

Molecular Properties

Compound NameN-[(2-bromo-3-fluorophenyl)methyl]-3,3-dimethylbutan-2-amine
PubChem CID104828121
Molecular FormulaC13H19BrFN
Molecular Weight288.20 g/mol
Exact Mass287.07
IUPAC NameN-[(2-bromo-3-fluorophenyl)methyl]-3,3-dimethylbutan-2-amine
SMILESCC(NCc1cccc(F)c1Br)C(C)(C)C
InChIInChI=1S/C13H19BrFN/c1-9(13(2,3)4)16-8-10-6-5-7-11(15)12(10)14/h5-7,9,16H,8H2,1-4H3
InChIKeyZAYIXSZDVYRJQE-UHFFFAOYSA-N
XLogP4.11
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.20
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

N-[(2-bromo-3-fluorophenyl)methyl]-N'-propan-2-ylpropane-1,3-diamine
CID 113410278
1-(2-bromo-3-fluorophenyl)-N,4,5,5-tetramethylhexan-2-amine
CID 105020658
2-[(2-bromo-3-fluorophenyl)methylamino]-4-methoxybutan-1-ol
CID 114210580
1-(2-bromo-3-fluorophenyl)-N-ethyl-3,3-dimethylpentan-2-amine
CID 105020510
N-[(2-bromo-3-fluorophenyl)methyl]-2-chloro-4-methylpentan-1-amine
CID 107155929
3-[(2-bromo-3-fluorophenyl)methylamino]-2,2-dimethylpropanamide
CID 106276675
2-bromo-1-fluoro-3-(2-methylbutyl)benzene
CID 131992964
N-[(2-bromo-3-fluorophenyl)methyl]-1-chloro-2-(chloromethyl)butan-2-amine
CID 107867124
3-amino-1-(2-bromo-3-fluorophenyl)-4,4-dimethylpentan-2-one
CID 116611544
N-(1H-indol-7-ylmethyl)-3,3-dimethylbutan-2-amine
CID 113234819
1-(2-bromo-3-fluorophenyl)-3,4-dimethylpentan-2-one
CID 115789993
3-[(3,3-dimethylbutan-2-ylamino)methyl]-4-fluorobenzonitrile
CID 115627511

Frequently Asked Questions

What is the IUPAC name of N-[(2-bromo-3-fluorophenyl)methyl]-3,3-dimethylbutan-2-amine?
The IUPAC name of N-[(2-bromo-3-fluorophenyl)methyl]-3,3-dimethylbutan-2-amine (CID 104828121) is N-[(2-bromo-3-fluorophenyl)methyl]-3,3-dimethylbutan-2-amine.
What is the SMILES notation for N-[(2-bromo-3-fluorophenyl)methyl]-3,3-dimethylbutan-2-amine?
The canonical SMILES for N-[(2-bromo-3-fluorophenyl)methyl]-3,3-dimethylbutan-2-amine is CC(NCc1cccc(F)c1Br)C(C)(C)C.
What is the InChIKey of N-[(2-bromo-3-fluorophenyl)methyl]-3,3-dimethylbutan-2-amine?
The InChIKey is ZAYIXSZDVYRJQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19BrFN/c1-9(13(2,3)4)16-8-10-6-5-7-11(15)12(10)14/h5-7,9,16H,8H2,1-4H3.
What are the key properties of N-[(2-bromo-3-fluorophenyl)methyl]-3,3-dimethylbutan-2-amine?
N-[(2-bromo-3-fluorophenyl)methyl]-3,3-dimethylbutan-2-amine has a molecular weight of 288.20 g/mol, XLogP of 4.11, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-bromo-3-fluorophenyl)methyl]-3,3-dimethylbutan-2-amine is sourced from PubChem (CID 104828121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).