3-bromo-N-[(2-chloro-5-fluorophenyl)methyl]-N-methylbutan-1-amine

C12H16BrClFN — CID 102620239

IUPAC3-bromo-N-[(2-chloro-5-fluorophenyl)methyl]-N-methylbutan-1-amine
SMILESCC(Br)CCN(C)Cc1cc(F)ccc1Cl
InChIInChI=1S/C12H16BrClFN/c1-9(13)5-6-16(2)8-10-7-11(15)3-4-12(10)14/h3-4,7,9H,5-6,8H2,1-2H3
InChIKeyMWXHIDSJPUZTAD-UHFFFAOYSA-N
MW308.62 g/mol
LogP4.08
Rot. Bonds5

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

3-bromo-N-[(2-chloro-5-fluorophenyl)methyl]-N-methylbutan-1-amine (PubChem CID 102620239) has the molecular formula C12H16BrClFN and a molecular weight of 308.62 g/mol. Its IUPAC name is 3-bromo-N-[(2-chloro-5-fluorophenyl)methyl]-N-methylbutan-1-amine.

Molecular Properties

Compound Name3-bromo-N-[(2-chloro-5-fluorophenyl)methyl]-N-methylbutan-1-amine
PubChem CID102620239
Molecular FormulaC12H16BrClFN
Molecular Weight308.62 g/mol
Exact Mass307.01
IUPAC Name3-bromo-N-[(2-chloro-5-fluorophenyl)methyl]-N-methylbutan-1-amine
SMILESCC(Br)CCN(C)Cc1cc(F)ccc1Cl
InChIInChI=1S/C12H16BrClFN/c1-9(13)5-6-16(2)8-10-7-11(15)3-4-12(10)14/h3-4,7,9H,5-6,8H2,1-2H3
InChIKeyMWXHIDSJPUZTAD-UHFFFAOYSA-N
XLogP4.08
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.62
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-[(2-chloro-5-fluorophenyl)methyl-methylamino]propan-2-ol
CID 102609429
3-[(2-chloro-5-fluorophenyl)methyl-methylamino]propanoic acid
CID 102616813
4-[(2-chloro-4-fluorophenyl)methyl-methylamino]butan-2-ol
CID 115665893
N'-[(2-chloro-4-fluorophenyl)methyl]-N'-methyl-N-propan-2-ylethane-1,2-diamine
CID 55002463
1-chloro-2-(3-chlorobutyl)-4-fluorobenzene
CID 105395959
1-N-[(2,5-difluorophenyl)methyl]-1-N-methylpentane-1,4-diamine
CID 115203931
5-bromo-N-[(2-chloro-4-fluorophenyl)methyl]-N-methylpentan-1-amine
CID 107204812
1-N-[(2,4-difluorophenyl)methyl]-1-N,4-dimethylpentane-1,3-diamine
CID 81490420
2-[(2-bromo-5-fluorophenyl)methyl-methylamino]ethanol
CID 62020447
3-chloro-N-[(4-chloro-2-fluorophenyl)methyl]-N-methylbutan-1-amine
CID 114859419
2-(4-bromohexyl)-1-chloro-4-fluorobenzene
CID 102620535
2-(4-bromo-5,5-dimethylhexyl)-1-chloro-4-fluorobenzene
CID 102620538

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[(2-chloro-5-fluorophenyl)methyl]-N-methylbutan-1-amine?
The IUPAC name of 3-bromo-N-[(2-chloro-5-fluorophenyl)methyl]-N-methylbutan-1-amine (CID 102620239) is 3-bromo-N-[(2-chloro-5-fluorophenyl)methyl]-N-methylbutan-1-amine.
What is the SMILES notation for 3-bromo-N-[(2-chloro-5-fluorophenyl)methyl]-N-methylbutan-1-amine?
The canonical SMILES for 3-bromo-N-[(2-chloro-5-fluorophenyl)methyl]-N-methylbutan-1-amine is CC(Br)CCN(C)Cc1cc(F)ccc1Cl.
What is the InChIKey of 3-bromo-N-[(2-chloro-5-fluorophenyl)methyl]-N-methylbutan-1-amine?
The InChIKey is MWXHIDSJPUZTAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrClFN/c1-9(13)5-6-16(2)8-10-7-11(15)3-4-12(10)14/h3-4,7,9H,5-6,8H2,1-2H3.
What are the key properties of 3-bromo-N-[(2-chloro-5-fluorophenyl)methyl]-N-methylbutan-1-amine?
3-bromo-N-[(2-chloro-5-fluorophenyl)methyl]-N-methylbutan-1-amine has a molecular weight of 308.62 g/mol, XLogP of 4.08, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-[(2-chloro-5-fluorophenyl)methyl]-N-methylbutan-1-amine is sourced from PubChem (CID 102620239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).