N-[(3-bromo-4-fluorophenyl)methyl]-3-cyclopropylpropan-1-amine

C13H17BrFN — CID 115639618

IUPACN-[(3-bromo-4-fluorophenyl)methyl]-3-cyclopropylpropan-1-amine
SMILESFc1ccc(CNCCCC2CC2)cc1Br
InChIInChI=1S/C13H17BrFN/c14-12-8-11(5-6-13(12)15)9-16-7-1-2-10-3-4-10/h5-6,8,10,16H,1-4,7,9H2
InChIKeyQBCXCIFEGAQPGO-UHFFFAOYSA-N
MW286.19 g/mol
LogP3.87
Rot. Bonds6

About N-[(3-bromo-4-fluorophenyl)methyl]-3-cyclopropylpropan-1-amine

N-[(3-bromo-4-fluorophenyl)methyl]-3-cyclopropylpropan-1-amine (PubChem CID 115639618) has the molecular formula C13H17BrFN and a molecular weight of 286.19 g/mol. Its IUPAC name is N-[(3-bromo-4-fluorophenyl)methyl]-3-cyclopropylpropan-1-amine.

Molecular Properties

Compound NameN-[(3-bromo-4-fluorophenyl)methyl]-3-cyclopropylpropan-1-amine
PubChem CID115639618
Molecular FormulaC13H17BrFN
Molecular Weight286.19 g/mol
Exact Mass285.05
IUPAC NameN-[(3-bromo-4-fluorophenyl)methyl]-3-cyclopropylpropan-1-amine
SMILESFc1ccc(CNCCCC2CC2)cc1Br
InChIInChI=1S/C13H17BrFN/c14-12-8-11(5-6-13(12)15)9-16-7-1-2-10-3-4-10/h5-6,8,10,16H,1-4,7,9H2
InChIKeyQBCXCIFEGAQPGO-UHFFFAOYSA-N
XLogP3.87
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.19
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

N-[(3-bromo-4-fluorophenyl)methyl]-2-cyclohexylethanamine
CID 63448345
3-cyclopropyl-N-[(4-fluoro-3-methylphenyl)methyl]propan-1-amine
CID 115639477
5-[(3-cyclopropylpropylamino)methyl]-2-fluorobenzonitrile
CID 114012165
N-[(3-bromo-4-fluorophenyl)methyl]-4-chlorobutan-1-amine
CID 106844249
5-bromo-N-[(3-bromo-4-fluorophenyl)methyl]pentan-1-amine
CID 107320319
N-[(3-bromo-4-fluorophenyl)methyl]-5-chloropentan-1-amine
CID 107319773
N-[(3-bromo-4-fluorophenyl)methyl]-3-methylsulfonylpropan-1-amine
CID 54905810
N'-[(3-bromo-4-fluorophenyl)methyl]-N-ethylethane-1,2-diamine
CID 107951053
N'-[(3-bromo-4-fluorophenyl)methyl]-N-(2-methoxyethyl)propane-1,3-diamine
CID 107951104
3-[[(3-bromo-4-fluorophenyl)methylamino]methyl]cyclohexan-1-ol
CID 103699874
N-[(3-bromo-4-fluorophenyl)methyl]-3-(2-methylpropoxy)propan-1-amine
CID 28681813
N-[(3-bromo-2,6-difluorophenyl)methyl]-3-cyclopentylpropan-1-amine
CID 106263912

Frequently Asked Questions

What is the IUPAC name of N-[(3-bromo-4-fluorophenyl)methyl]-3-cyclopropylpropan-1-amine?
The IUPAC name of N-[(3-bromo-4-fluorophenyl)methyl]-3-cyclopropylpropan-1-amine (CID 115639618) is N-[(3-bromo-4-fluorophenyl)methyl]-3-cyclopropylpropan-1-amine.
What is the SMILES notation for N-[(3-bromo-4-fluorophenyl)methyl]-3-cyclopropylpropan-1-amine?
The canonical SMILES for N-[(3-bromo-4-fluorophenyl)methyl]-3-cyclopropylpropan-1-amine is Fc1ccc(CNCCCC2CC2)cc1Br.
What is the InChIKey of N-[(3-bromo-4-fluorophenyl)methyl]-3-cyclopropylpropan-1-amine?
The InChIKey is QBCXCIFEGAQPGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrFN/c14-12-8-11(5-6-13(12)15)9-16-7-1-2-10-3-4-10/h5-6,8,10,16H,1-4,7,9H2.
What are the key properties of N-[(3-bromo-4-fluorophenyl)methyl]-3-cyclopropylpropan-1-amine?
N-[(3-bromo-4-fluorophenyl)methyl]-3-cyclopropylpropan-1-amine has a molecular weight of 286.19 g/mol, XLogP of 3.87, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-bromo-4-fluorophenyl)methyl]-3-cyclopropylpropan-1-amine is sourced from PubChem (CID 115639618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).