N-[(2-bromo-4-fluorophenyl)methyl]-5-iodopentan-1-amine

C12H16BrFIN — CID 107320035

IUPACN-[(2-bromo-4-fluorophenyl)methyl]-5-iodopentan-1-amine
SMILESFc1ccc(CNCCCCCI)c(Br)c1
InChIInChI=1S/C12H16BrFIN/c13-12-8-11(14)5-4-10(12)9-16-7-3-1-2-6-15/h4-5,8,16H,1-3,6-7,9H2
InChIKeyZQCYETQHTVTSDI-UHFFFAOYSA-N
MW400.07 g/mol
LogP4.28
Rot. Bonds7

About N-[(2-bromo-4-fluorophenyl)methyl]-5-iodopentan-1-amine

N-[(2-bromo-4-fluorophenyl)methyl]-5-iodopentan-1-amine (PubChem CID 107320035) has the molecular formula C12H16BrFIN and a molecular weight of 400.07 g/mol. Its IUPAC name is N-[(2-bromo-4-fluorophenyl)methyl]-5-iodopentan-1-amine.

Molecular Properties

Compound NameN-[(2-bromo-4-fluorophenyl)methyl]-5-iodopentan-1-amine
PubChem CID107320035
Molecular FormulaC12H16BrFIN
Molecular Weight400.07 g/mol
Exact Mass398.95
IUPAC NameN-[(2-bromo-4-fluorophenyl)methyl]-5-iodopentan-1-amine
SMILESFc1ccc(CNCCCCCI)c(Br)c1
InChIInChI=1S/C12H16BrFIN/c13-12-8-11(14)5-4-10(12)9-16-7-3-1-2-6-15/h4-5,8,16H,1-3,6-7,9H2
InChIKeyZQCYETQHTVTSDI-UHFFFAOYSA-N
XLogP4.28
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.07
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

6-[(2-bromo-4-fluorophenyl)methylamino]hexan-1-ol
CID 103924150
N-[(2-bromo-4-fluorophenyl)methyl]pentan-1-amine
CID 28569077
N-[(4-fluoro-2-methylphenyl)methyl]-5-iodopentan-1-amine
CID 107320083
2-[(2-bromo-4-fluorophenyl)methylamino]ethanol
CID 43416404
2-[3-[(2-bromo-4-fluorophenyl)methylamino]propoxy]ethanol
CID 103992524
3-[(2-bromo-4-fluorophenyl)methylamino]propanoic acid
CID 43466684
N-[(2-bromo-5-fluorophenyl)methyl]octan-1-amine
CID 55191408
N-[(4-fluorophenyl)methyl]-4-iodobutan-1-amine
CID 106844450
1-(2-bromo-4-fluorophenyl)-N-[(2-fluorophenyl)methyl]methanamine
CID 28582593
4-[(2-bromo-4-fluorophenyl)methylamino]-N-cyclopropylbutanamide
CID 79393798
N-[(2-bromo-4-fluorophenyl)methyl]-2-ethylsulfinylethanamine
CID 115732418
N-[2-[(2-bromo-4-fluorophenyl)methylamino]ethyl]-2-methylpropanamide
CID 103608711

Frequently Asked Questions

What is the IUPAC name of N-[(2-bromo-4-fluorophenyl)methyl]-5-iodopentan-1-amine?
The IUPAC name of N-[(2-bromo-4-fluorophenyl)methyl]-5-iodopentan-1-amine (CID 107320035) is N-[(2-bromo-4-fluorophenyl)methyl]-5-iodopentan-1-amine.
What is the SMILES notation for N-[(2-bromo-4-fluorophenyl)methyl]-5-iodopentan-1-amine?
The canonical SMILES for N-[(2-bromo-4-fluorophenyl)methyl]-5-iodopentan-1-amine is Fc1ccc(CNCCCCCI)c(Br)c1.
What is the InChIKey of N-[(2-bromo-4-fluorophenyl)methyl]-5-iodopentan-1-amine?
The InChIKey is ZQCYETQHTVTSDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrFIN/c13-12-8-11(14)5-4-10(12)9-16-7-3-1-2-6-15/h4-5,8,16H,1-3,6-7,9H2.
What are the key properties of N-[(2-bromo-4-fluorophenyl)methyl]-5-iodopentan-1-amine?
N-[(2-bromo-4-fluorophenyl)methyl]-5-iodopentan-1-amine has a molecular weight of 400.07 g/mol, XLogP of 4.28, 7 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-bromo-4-fluorophenyl)methyl]-5-iodopentan-1-amine is sourced from PubChem (CID 107320035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).