N-[(3-bromo-4-fluorophenyl)methyl]-5-chloro-2,2-dimethylpentan-1-amine

C14H20BrClFN — CID 114148969

IUPACN-[(3-bromo-4-fluorophenyl)methyl]-5-chloro-2,2-dimethylpentan-1-amine
SMILESCC(C)(CCCCl)CNCc1ccc(F)c(Br)c1
InChIInChI=1S/C14H20BrClFN/c1-14(2,6-3-7-16)10-18-9-11-4-5-13(17)12(15)8-11/h4-5,8,18H,3,6-7,9-10H2,1-2H3
InChIKeyXNERKALVSFVWMS-UHFFFAOYSA-N
MW336.68 g/mol
LogP4.72
Rot. Bonds7

About N-[(3-bromo-4-fluorophenyl)methyl]-5-chloro-2,2-dimethylpentan-1-amine

N-[(3-bromo-4-fluorophenyl)methyl]-5-chloro-2,2-dimethylpentan-1-amine (PubChem CID 114148969) has the molecular formula C14H20BrClFN and a molecular weight of 336.68 g/mol. Its IUPAC name is N-[(3-bromo-4-fluorophenyl)methyl]-5-chloro-2,2-dimethylpentan-1-amine.

Molecular Properties

Compound NameN-[(3-bromo-4-fluorophenyl)methyl]-5-chloro-2,2-dimethylpentan-1-amine
PubChem CID114148969
Molecular FormulaC14H20BrClFN
Molecular Weight336.68 g/mol
Exact Mass335.05
IUPAC NameN-[(3-bromo-4-fluorophenyl)methyl]-5-chloro-2,2-dimethylpentan-1-amine
SMILESCC(C)(CCCCl)CNCc1ccc(F)c(Br)c1
InChIInChI=1S/C14H20BrClFN/c1-14(2,6-3-7-16)10-18-9-11-4-5-13(17)12(15)8-11/h4-5,8,18H,3,6-7,9-10H2,1-2H3
InChIKeyXNERKALVSFVWMS-UHFFFAOYSA-N
XLogP4.72
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.68
LogP ≤ 54.72
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]-4-chloro-2,2-dimethylbutan-1-amine
CID 106140108
N-[(3-bromo-4-fluorophenyl)methyl]-2,2-dimethylbutan-1-amine
CID 103698815
N-[(3-bromo-4-fluorophenyl)methyl]-4-chlorobutan-1-amine
CID 106844249
N-[(3-bromo-4-fluorophenyl)methyl]-5-chloropentan-1-amine
CID 107319773
4-chloro-N-[(4-chloro-3-fluorophenyl)methyl]-2,2-dimethylbutan-1-amine
CID 106140482
N-[(5-bromo-3-pyridinyl)methyl]-5-chloro-2,2-dimethylpentan-1-amine
CID 106140672
N-[(3-bromo-4-fluorophenyl)methyl]-2-ethyl-2-methylsulfanylbutan-1-amine
CID 114115595
5-[(3-fluoro-4-methylphenyl)methylamino]-4,4-dimethylpentan-1-ol
CID 103897533
5-[(4-bromo-3-methylphenyl)methylamino]-4,4-dimethylpentan-1-ol
CID 103897720
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
5-chloro-2,2-dimethyl-N-[(5-methyl-3-pyridinyl)methyl]pentan-1-amine
CID 106140789

Frequently Asked Questions

What is the IUPAC name of N-[(3-bromo-4-fluorophenyl)methyl]-5-chloro-2,2-dimethylpentan-1-amine?
The IUPAC name of N-[(3-bromo-4-fluorophenyl)methyl]-5-chloro-2,2-dimethylpentan-1-amine (CID 114148969) is N-[(3-bromo-4-fluorophenyl)methyl]-5-chloro-2,2-dimethylpentan-1-amine.
What is the SMILES notation for N-[(3-bromo-4-fluorophenyl)methyl]-5-chloro-2,2-dimethylpentan-1-amine?
The canonical SMILES for N-[(3-bromo-4-fluorophenyl)methyl]-5-chloro-2,2-dimethylpentan-1-amine is CC(C)(CCCCl)CNCc1ccc(F)c(Br)c1.
What is the InChIKey of N-[(3-bromo-4-fluorophenyl)methyl]-5-chloro-2,2-dimethylpentan-1-amine?
The InChIKey is XNERKALVSFVWMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20BrClFN/c1-14(2,6-3-7-16)10-18-9-11-4-5-13(17)12(15)8-11/h4-5,8,18H,3,6-7,9-10H2,1-2H3.
What are the key properties of N-[(3-bromo-4-fluorophenyl)methyl]-5-chloro-2,2-dimethylpentan-1-amine?
N-[(3-bromo-4-fluorophenyl)methyl]-5-chloro-2,2-dimethylpentan-1-amine has a molecular weight of 336.68 g/mol, XLogP of 4.72, 7 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]-5-chloro-2,2-dimethylpentan-1-amine is sourced from PubChem (CID 114148969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).