1-bromo-N-[(2,6-difluorophenyl)methyl]pentan-3-amine

C12H16BrF2N — CID 114934223

IUPAC1-bromo-N-[(2,6-difluorophenyl)methyl]pentan-3-amine
SMILESCCC(CCBr)NCc1c(F)cccc1F
InChIInChI=1S/C12H16BrF2N/c1-2-9(6-7-13)16-8-10-11(14)4-3-5-12(10)15/h3-5,9,16H,2,6-8H2,1H3
InChIKeyJAVQGMRLCGPULD-UHFFFAOYSA-N
MW292.17 g/mol
LogP3.62
Rot. Bonds6

About 1-bromo-N-[(2,6-difluorophenyl)methyl]pentan-3-amine

1-bromo-N-[(2,6-difluorophenyl)methyl]pentan-3-amine (PubChem CID 114934223) has the molecular formula C12H16BrF2N and a molecular weight of 292.17 g/mol. Its IUPAC name is 1-bromo-N-[(2,6-difluorophenyl)methyl]pentan-3-amine.

Molecular Properties

Compound Name1-bromo-N-[(2,6-difluorophenyl)methyl]pentan-3-amine
PubChem CID114934223
Molecular FormulaC12H16BrF2N
Molecular Weight292.17 g/mol
Exact Mass291.04
IUPAC Name1-bromo-N-[(2,6-difluorophenyl)methyl]pentan-3-amine
SMILESCCC(CCBr)NCc1c(F)cccc1F
InChIInChI=1S/C12H16BrF2N/c1-2-9(6-7-13)16-8-10-11(14)4-3-5-12(10)15/h3-5,9,16H,2,6-8H2,1H3
InChIKeyJAVQGMRLCGPULD-UHFFFAOYSA-N
XLogP3.62
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.17
LogP ≤ 53.62
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-[(2,6-difluorophenyl)methyl]octan-4-amine
CID 106023231
N-[(2,6-difluorophenyl)methyl]butan-2-amine
CID 43177297
1-bromo-N-[(3,5-difluorophenyl)methyl]pentan-3-amine
CID 105409097
N-[(2,6-difluorophenyl)methyl]pentan-2-amine
CID 43177727
N-[(3-bromo-2,6-difluorophenyl)methyl]hexan-3-amine
CID 106263388
N-(1-bromopentan-3-yl)-2-(2-chloro-6-fluorophenyl)acetamide
CID 113496430
N-[(2-chloro-6-fluorophenyl)methyl]heptan-4-amine
CID 146174762
1-cyclopropyl-N-[(2,6-difluorophenyl)methyl]propan-1-amine
CID 115728904
4-chloro-N-[(2,6-difluorophenyl)methyl]butan-2-amine
CID 114934206
(2R)-2-N-[(2,6-difluorophenyl)methyl]propane-1,2-diamine
CID 104868138
3-[(2,6-dimethylphenyl)methylamino]pentan-1-ol
CID 115897848
N-(1-bromobutan-2-yl)-2-(2,6-difluorophenyl)acetamide
CID 114307818

Frequently Asked Questions

What is the IUPAC name of 1-bromo-N-[(2,6-difluorophenyl)methyl]pentan-3-amine?
The IUPAC name of 1-bromo-N-[(2,6-difluorophenyl)methyl]pentan-3-amine (CID 114934223) is 1-bromo-N-[(2,6-difluorophenyl)methyl]pentan-3-amine.
What is the SMILES notation for 1-bromo-N-[(2,6-difluorophenyl)methyl]pentan-3-amine?
The canonical SMILES for 1-bromo-N-[(2,6-difluorophenyl)methyl]pentan-3-amine is CCC(CCBr)NCc1c(F)cccc1F.
What is the InChIKey of 1-bromo-N-[(2,6-difluorophenyl)methyl]pentan-3-amine?
The InChIKey is JAVQGMRLCGPULD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrF2N/c1-2-9(6-7-13)16-8-10-11(14)4-3-5-12(10)15/h3-5,9,16H,2,6-8H2,1H3.
What are the key properties of 1-bromo-N-[(2,6-difluorophenyl)methyl]pentan-3-amine?
1-bromo-N-[(2,6-difluorophenyl)methyl]pentan-3-amine has a molecular weight of 292.17 g/mol, XLogP of 3.62, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-N-[(2,6-difluorophenyl)methyl]pentan-3-amine is sourced from PubChem (CID 114934223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).