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

C13H19BrFN — CID 103698815

IUPACN-[(3-bromo-4-fluorophenyl)methyl]-2,2-dimethylbutan-1-amine
SMILESCCC(C)(C)CNCc1ccc(F)c(Br)c1
InChIInChI=1S/C13H19BrFN/c1-4-13(2,3)9-16-8-10-5-6-12(15)11(14)7-10/h5-7,16H,4,8-9H2,1-3H3
InChIKeyGRLDKOYMGBNVCX-UHFFFAOYSA-N
MW288.20 g/mol
LogP4.11
Rot. Bonds5

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

N-[(3-bromo-4-fluorophenyl)methyl]-2,2-dimethylbutan-1-amine (PubChem CID 103698815) has the molecular formula C13H19BrFN and a molecular weight of 288.20 g/mol. Its IUPAC name is N-[(3-bromo-4-fluorophenyl)methyl]-2,2-dimethylbutan-1-amine.

Molecular Properties

Compound NameN-[(3-bromo-4-fluorophenyl)methyl]-2,2-dimethylbutan-1-amine
PubChem CID103698815
Molecular FormulaC13H19BrFN
Molecular Weight288.20 g/mol
Exact Mass287.07
IUPAC NameN-[(3-bromo-4-fluorophenyl)methyl]-2,2-dimethylbutan-1-amine
SMILESCCC(C)(C)CNCc1ccc(F)c(Br)c1
InChIInChI=1S/C13H19BrFN/c1-4-13(2,3)9-16-8-10-5-6-12(15)11(14)7-10/h5-7,16H,4,8-9H2,1-3H3
InChIKeyGRLDKOYMGBNVCX-UHFFFAOYSA-N
XLogP4.11
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 ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

N-[(3-bromo-4-fluorophenyl)methyl]-4-chloro-2,2-dimethylbutan-1-amine
CID 106140108
N-[(3-bromo-4-fluorophenyl)methyl]-5-chloro-2,2-dimethylpentan-1-amine
CID 114148969
N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-2,2-dimethylbutan-1-amine
CID 103460427
N-[(3-bromo-4-fluorophenyl)methyl]-2-ethyl-2-methylsulfanylbutan-1-amine
CID 114115595
5-[(2,2-dimethylbutylamino)methyl]-2-fluorobenzonitrile
CID 107880595
N'-[(3-bromo-4-fluorophenyl)methyl]-N-ethylethane-1,2-diamine
CID 107951053
N-[(2-bromo-4-chlorophenyl)methyl]-2,2-dimethylbutan-1-amine
CID 103460580
2-[(3-bromo-4-fluorophenyl)methyl]-N,2-dimethylbutan-1-amine
CID 62723478
N-[(3-bromo-4-fluorophenyl)methyl]hydroxylamine
CID 82686499
tert-butyl N-[3-[(3-bromo-4-fluorophenyl)methylamino]-2,2-difluoropropyl]carbamate
CID 107257334
N-[(3-bromo-4-fluorophenyl)methyl]-2-methylsulfanylethanamine
CID 60658246
4-(3-bromo-4-fluorophenyl)-3,3-dimethyl-N-propylbutan-1-amine
CID 81022999

Frequently Asked Questions

What is the IUPAC name of N-[(3-bromo-4-fluorophenyl)methyl]-2,2-dimethylbutan-1-amine?
The IUPAC name of N-[(3-bromo-4-fluorophenyl)methyl]-2,2-dimethylbutan-1-amine (CID 103698815) is N-[(3-bromo-4-fluorophenyl)methyl]-2,2-dimethylbutan-1-amine.
What is the SMILES notation for N-[(3-bromo-4-fluorophenyl)methyl]-2,2-dimethylbutan-1-amine?
The canonical SMILES for N-[(3-bromo-4-fluorophenyl)methyl]-2,2-dimethylbutan-1-amine is CCC(C)(C)CNCc1ccc(F)c(Br)c1.
What is the InChIKey of N-[(3-bromo-4-fluorophenyl)methyl]-2,2-dimethylbutan-1-amine?
The InChIKey is GRLDKOYMGBNVCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19BrFN/c1-4-13(2,3)9-16-8-10-5-6-12(15)11(14)7-10/h5-7,16H,4,8-9H2,1-3H3.
What are the key properties of N-[(3-bromo-4-fluorophenyl)methyl]-2,2-dimethylbutan-1-amine?
N-[(3-bromo-4-fluorophenyl)methyl]-2,2-dimethylbutan-1-amine has a molecular weight of 288.20 g/mol, XLogP of 4.11, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-bromo-4-fluorophenyl)methyl]-2,2-dimethylbutan-1-amine is sourced from PubChem (CID 103698815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).