N-[(2-bromo-5-fluorophenyl)methyl]hex-5-yn-3-amine

C13H15BrFN — CID 115777571

IUPACN-[(2-bromo-5-fluorophenyl)methyl]hex-5-yn-3-amine
SMILESC#CCC(CC)NCc1cc(F)ccc1Br
InChIInChI=1S/C13H15BrFN/c1-3-5-12(4-2)16-9-10-8-11(15)6-7-13(10)14/h1,6-8,12,16H,4-5,9H2,2H3
InChIKeyFZBYJDVFEKKAQB-UHFFFAOYSA-N
MW284.17 g/mol
LogP3.48
Rot. Bonds5

About N-[(2-bromo-5-fluorophenyl)methyl]hex-5-yn-3-amine

N-[(2-bromo-5-fluorophenyl)methyl]hex-5-yn-3-amine (PubChem CID 115777571) has the molecular formula C13H15BrFN and a molecular weight of 284.17 g/mol. Its IUPAC name is N-[(2-bromo-5-fluorophenyl)methyl]hex-5-yn-3-amine.

Molecular Properties

Compound NameN-[(2-bromo-5-fluorophenyl)methyl]hex-5-yn-3-amine
PubChem CID115777571
Molecular FormulaC13H15BrFN
Molecular Weight284.17 g/mol
Exact Mass283.04
IUPAC NameN-[(2-bromo-5-fluorophenyl)methyl]hex-5-yn-3-amine
SMILESC#CCC(CC)NCc1cc(F)ccc1Br
InChIInChI=1S/C13H15BrFN/c1-3-5-12(4-2)16-9-10-8-11(15)6-7-13(10)14/h1,6-8,12,16H,4-5,9H2,2H3
InChIKeyFZBYJDVFEKKAQB-UHFFFAOYSA-N
XLogP3.48
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.17
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

N-[(2-fluoro-5-methylphenyl)methyl]hex-5-yn-3-amine
CID 115654923
N-[(2-bromo-5-fluorophenyl)methyl]undecan-6-amine
CID 63452545
3-[(2-bromo-5-fluorophenyl)methylamino]butanenitrile
CID 61016435
4-bromo-2-[(hex-5-yn-3-ylamino)methyl]phenol
CID 115654872
N-[(2-bromo-5-fluorophenyl)methyl]-1-(3-fluorophenyl)propan-1-amine
CID 114871438
2-[(2-bromo-5-fluorophenyl)methylamino]butanoic acid
CID 64667971
N-[(3-bromo-4-methylphenyl)methyl]hex-5-yn-3-amine
CID 115876568
N-[(2,3-dimethoxyphenyl)methyl]hex-5-yn-3-amine
CID 115654900
3-[(2-bromo-5-methoxyphenyl)methylamino]pentanenitrile
CID 113442362
N-[(3,4-dimethylphenyl)methyl]hex-5-yn-3-amine
CID 115654879
N-[(2-bromo-5-fluorophenyl)methyl]-5-methylhexan-2-amine
CID 63452803
N-[(4-bromo-2-nitrophenyl)methyl]hex-5-yn-3-amine
CID 114381531

Frequently Asked Questions

What is the IUPAC name of N-[(2-bromo-5-fluorophenyl)methyl]hex-5-yn-3-amine?
The IUPAC name of N-[(2-bromo-5-fluorophenyl)methyl]hex-5-yn-3-amine (CID 115777571) is N-[(2-bromo-5-fluorophenyl)methyl]hex-5-yn-3-amine.
What is the SMILES notation for N-[(2-bromo-5-fluorophenyl)methyl]hex-5-yn-3-amine?
The canonical SMILES for N-[(2-bromo-5-fluorophenyl)methyl]hex-5-yn-3-amine is C#CCC(CC)NCc1cc(F)ccc1Br.
What is the InChIKey of N-[(2-bromo-5-fluorophenyl)methyl]hex-5-yn-3-amine?
The InChIKey is FZBYJDVFEKKAQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrFN/c1-3-5-12(4-2)16-9-10-8-11(15)6-7-13(10)14/h1,6-8,12,16H,4-5,9H2,2H3.
What are the key properties of N-[(2-bromo-5-fluorophenyl)methyl]hex-5-yn-3-amine?
N-[(2-bromo-5-fluorophenyl)methyl]hex-5-yn-3-amine has a molecular weight of 284.17 g/mol, XLogP of 3.48, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-bromo-5-fluorophenyl)methyl]hex-5-yn-3-amine is sourced from PubChem (CID 115777571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).