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

C13H18BrClFN — CID 106140108

IUPACN-[(3-bromo-4-fluorophenyl)methyl]-4-chloro-2,2-dimethylbutan-1-amine
SMILESCC(C)(CCCl)CNCc1ccc(F)c(Br)c1
InChIInChI=1S/C13H18BrClFN/c1-13(2,5-6-15)9-17-8-10-3-4-12(16)11(14)7-10/h3-4,7,17H,5-6,8-9H2,1-2H3
InChIKeyBKIWHLQGKITWCL-UHFFFAOYSA-N
MW322.65 g/mol
LogP4.33
Rot. Bonds6

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

N-[(3-bromo-4-fluorophenyl)methyl]-4-chloro-2,2-dimethylbutan-1-amine (PubChem CID 106140108) has the molecular formula C13H18BrClFN and a molecular weight of 322.65 g/mol. Its IUPAC name is N-[(3-bromo-4-fluorophenyl)methyl]-4-chloro-2,2-dimethylbutan-1-amine.

Molecular Properties

Compound NameN-[(3-bromo-4-fluorophenyl)methyl]-4-chloro-2,2-dimethylbutan-1-amine
PubChem CID106140108
Molecular FormulaC13H18BrClFN
Molecular Weight322.65 g/mol
Exact Mass321.03
IUPAC NameN-[(3-bromo-4-fluorophenyl)methyl]-4-chloro-2,2-dimethylbutan-1-amine
SMILESCC(C)(CCCl)CNCc1ccc(F)c(Br)c1
InChIInChI=1S/C13H18BrClFN/c1-13(2,5-6-15)9-17-8-10-3-4-12(16)11(14)7-10/h3-4,7,17H,5-6,8-9H2,1-2H3
InChIKeyBKIWHLQGKITWCL-UHFFFAOYSA-N
XLogP4.33
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.65
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

N-[(3-bromo-4-fluorophenyl)methyl]-5-chloro-2,2-dimethylpentan-1-amine
CID 114148969
N-[(3-bromo-4-fluorophenyl)methyl]-2,2-dimethylbutan-1-amine
CID 103698815
4-chloro-N-[(4-chloro-3-fluorophenyl)methyl]-2,2-dimethylbutan-1-amine
CID 106140482
N-[(3-bromo-4-fluorophenyl)methyl]-4-chlorobutan-1-amine
CID 106844249
4-chloro-2,2-dimethyl-N-[(3-methylphenyl)methyl]butan-1-amine
CID 106140086
N-[(3-bromo-4-fluorophenyl)methyl]-5-chloropentan-1-amine
CID 107319773
N-[(3-bromo-4-fluorophenyl)methyl]-2-ethyl-2-methylsulfanylbutan-1-amine
CID 114115595
N-[(3-bromo-4-fluorophenyl)methyl]-5-chloro-2-fluoroaniline
CID 43381912
N'-[(3-bromo-4-fluorophenyl)methyl]-N-ethylethane-1,2-diamine
CID 107951053
4-chloro-2,2-dimethyl-N-(pyridin-4-ylmethyl)butan-1-amine
CID 106140076
N-[(4-chlorophenyl)methyl]-2,2-dimethylbutane-1,4-diamine
CID 115204388
3-[(3-bromo-4-chlorophenyl)methylamino]-2,2-dimethylpropan-1-ol
CID 83230108

Frequently Asked Questions

What is the IUPAC name of N-[(3-bromo-4-fluorophenyl)methyl]-4-chloro-2,2-dimethylbutan-1-amine?
The IUPAC name of N-[(3-bromo-4-fluorophenyl)methyl]-4-chloro-2,2-dimethylbutan-1-amine (CID 106140108) is N-[(3-bromo-4-fluorophenyl)methyl]-4-chloro-2,2-dimethylbutan-1-amine.
What is the SMILES notation for N-[(3-bromo-4-fluorophenyl)methyl]-4-chloro-2,2-dimethylbutan-1-amine?
The canonical SMILES for N-[(3-bromo-4-fluorophenyl)methyl]-4-chloro-2,2-dimethylbutan-1-amine is CC(C)(CCCl)CNCc1ccc(F)c(Br)c1.
What is the InChIKey of N-[(3-bromo-4-fluorophenyl)methyl]-4-chloro-2,2-dimethylbutan-1-amine?
The InChIKey is BKIWHLQGKITWCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrClFN/c1-13(2,5-6-15)9-17-8-10-3-4-12(16)11(14)7-10/h3-4,7,17H,5-6,8-9H2,1-2H3.
What are the key properties of N-[(3-bromo-4-fluorophenyl)methyl]-4-chloro-2,2-dimethylbutan-1-amine?
N-[(3-bromo-4-fluorophenyl)methyl]-4-chloro-2,2-dimethylbutan-1-amine has a molecular weight of 322.65 g/mol, XLogP of 4.33, 6 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]-4-chloro-2,2-dimethylbutan-1-amine is sourced from PubChem (CID 106140108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).