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

C12H16BrF2N — CID 106263073

IUPACN-[(3-bromo-2,6-difluorophenyl)methyl]pentan-1-amine
SMILESCCCCCNCc1c(F)ccc(Br)c1F
InChIInChI=1S/C12H16BrF2N/c1-2-3-4-7-16-8-9-11(14)6-5-10(13)12(9)15/h5-6,16H,2-4,7-8H2,1H3
InChIKeyGBLSVODBDMMDMZ-UHFFFAOYSA-N
MW292.17 g/mol
LogP4.01
Rot. Bonds6

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

N-[(3-bromo-2,6-difluorophenyl)methyl]pentan-1-amine (PubChem CID 106263073) has the molecular formula C12H16BrF2N and a molecular weight of 292.17 g/mol. Its IUPAC name is N-[(3-bromo-2,6-difluorophenyl)methyl]pentan-1-amine.

Molecular Properties

Compound NameN-[(3-bromo-2,6-difluorophenyl)methyl]pentan-1-amine
PubChem CID106263073
Molecular FormulaC12H16BrF2N
Molecular Weight292.17 g/mol
Exact Mass291.04
IUPAC NameN-[(3-bromo-2,6-difluorophenyl)methyl]pentan-1-amine
SMILESCCCCCNCc1c(F)ccc(Br)c1F
InChIInChI=1S/C12H16BrF2N/c1-2-3-4-7-16-8-9-11(14)6-5-10(13)12(9)15/h5-6,16H,2-4,7-8H2,1H3
InChIKeyGBLSVODBDMMDMZ-UHFFFAOYSA-N
XLogP4.01
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 ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

N-[(3-bromo-2,6-difluorophenyl)methyl]hexan-1-amine
CID 106263475
N-[(3-bromo-2,6-difluorophenyl)methyl]-5-methylsulfanylpentan-1-amine
CID 106263898
N-[(3-bromo-2,6-difluorophenyl)methyl]-4-propan-2-yloxybutan-1-amine
CID 106263911
N-[(3-bromo-2,6-difluorophenyl)methyl]-2-ethylsulfonylethanamine
CID 106263872
4-[(3-bromo-2,6-difluorophenyl)methylamino]butan-2-ol
CID 106263499
N-[(3-bromo-2,6-difluorophenyl)methyl]-3-cyclopentylpropan-1-amine
CID 106263912
N-[(3-bromo-2,6-difluorophenyl)methyl]-2-propan-2-yloxyethanamine
CID 114165705
N-[(3-bromo-2,6-difluorophenyl)methyl]-2-(4-methylcyclohexyl)ethanamine
CID 106263478
N-[(3-bromo-2,6-difluorophenyl)methyl]-2-methylpropan-1-amine
CID 106942499
N-[(4-bromo-3-fluorophenyl)methyl]hexan-1-amine
CID 81436257
N-[(3-bromo-2,6-difluorophenyl)methyl]-3-methylsulfanylbutan-1-amine
CID 106263759
N-[(3-bromo-2,6-difluorophenyl)methyl]-2-chloropropan-1-amine
CID 106272287

Frequently Asked Questions

What is the IUPAC name of N-[(3-bromo-2,6-difluorophenyl)methyl]pentan-1-amine?
The IUPAC name of N-[(3-bromo-2,6-difluorophenyl)methyl]pentan-1-amine (CID 106263073) is N-[(3-bromo-2,6-difluorophenyl)methyl]pentan-1-amine.
What is the SMILES notation for N-[(3-bromo-2,6-difluorophenyl)methyl]pentan-1-amine?
The canonical SMILES for N-[(3-bromo-2,6-difluorophenyl)methyl]pentan-1-amine is CCCCCNCc1c(F)ccc(Br)c1F.
What is the InChIKey of N-[(3-bromo-2,6-difluorophenyl)methyl]pentan-1-amine?
The InChIKey is GBLSVODBDMMDMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrF2N/c1-2-3-4-7-16-8-9-11(14)6-5-10(13)12(9)15/h5-6,16H,2-4,7-8H2,1H3.
What are the key properties of N-[(3-bromo-2,6-difluorophenyl)methyl]pentan-1-amine?
N-[(3-bromo-2,6-difluorophenyl)methyl]pentan-1-amine has a molecular weight of 292.17 g/mol, XLogP of 4.01, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-bromo-2,6-difluorophenyl)methyl]pentan-1-amine is sourced from PubChem (CID 106263073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).