N-[(3-bromo-4-methylphenyl)methyl]-5,5,5-trifluoropentan-1-amine

C13H17BrF3N — CID 113344570

IUPACN-[(3-bromo-4-methylphenyl)methyl]-5,5,5-trifluoropentan-1-amine
SMILESCc1ccc(CNCCCCC(F)(F)F)cc1Br
InChIInChI=1S/C13H17BrF3N/c1-10-4-5-11(8-12(10)14)9-18-7-3-2-6-13(15,16)17/h4-5,8,18H,2-3,6-7,9H2,1H3
InChIKeyNEVNJMXDTYVPLN-UHFFFAOYSA-N
MW324.18 g/mol
LogP4.58
Rot. Bonds6

About N-[(3-bromo-4-methylphenyl)methyl]-5,5,5-trifluoropentan-1-amine

N-[(3-bromo-4-methylphenyl)methyl]-5,5,5-trifluoropentan-1-amine (PubChem CID 113344570) has the molecular formula C13H17BrF3N and a molecular weight of 324.18 g/mol. Its IUPAC name is N-[(3-bromo-4-methylphenyl)methyl]-5,5,5-trifluoropentan-1-amine.

Molecular Properties

Compound NameN-[(3-bromo-4-methylphenyl)methyl]-5,5,5-trifluoropentan-1-amine
PubChem CID113344570
Molecular FormulaC13H17BrF3N
Molecular Weight324.18 g/mol
Exact Mass323.05
IUPAC NameN-[(3-bromo-4-methylphenyl)methyl]-5,5,5-trifluoropentan-1-amine
SMILESCc1ccc(CNCCCCC(F)(F)F)cc1Br
InChIInChI=1S/C13H17BrF3N/c1-10-4-5-11(8-12(10)14)9-18-7-3-2-6-13(15,16)17/h4-5,8,18H,2-3,6-7,9H2,1H3
InChIKeyNEVNJMXDTYVPLN-UHFFFAOYSA-N
XLogP4.58
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.18
LogP ≤ 54.58
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-[(4-bromo-3-fluorophenyl)methyl]-5,5,5-trifluoropentan-1-amine
CID 115491476
N-[(3-bromo-4-methylphenyl)methyl]hexan-1-amine
CID 105401081
2-bromo-4-[(4,4,4-trifluorobutylamino)methyl]phenol
CID 113326981
N-[(4-bromo-3-fluorophenyl)methyl]-4,4,4-trifluorobutan-1-amine
CID 81003086
N-[(3-bromo-4-methylphenyl)methyl]-5-methoxypentan-1-amine
CID 103880524
3-[(3-bromo-4-methylphenyl)methylamino]-2,2-difluoropropan-1-ol
CID 104857841
N-[(3-bromo-4-methylphenyl)methyl]ethanamine
CID 81471854
2-fluoro-4-[(5,5,5-trifluoropentylamino)methyl]aniline
CID 113327736
N-[(3-bromo-4-methylphenyl)methyl]-2,2-dimethylpropan-1-amine
CID 105401425
N-[(3-bromo-4-methylphenyl)methyl]-1-(4-fluorophenyl)methanamine
CID 113344499
2-chloro-4-[(5,5,5-trifluoropentylamino)methyl]aniline
CID 115520310
N-[(3-bromo-4-methylphenyl)methyl]-1-[3-(trifluoromethyl)phenyl]methanamine
CID 105400992

Frequently Asked Questions

What is the IUPAC name of N-[(3-bromo-4-methylphenyl)methyl]-5,5,5-trifluoropentan-1-amine?
The IUPAC name of N-[(3-bromo-4-methylphenyl)methyl]-5,5,5-trifluoropentan-1-amine (CID 113344570) is N-[(3-bromo-4-methylphenyl)methyl]-5,5,5-trifluoropentan-1-amine.
What is the SMILES notation for N-[(3-bromo-4-methylphenyl)methyl]-5,5,5-trifluoropentan-1-amine?
The canonical SMILES for N-[(3-bromo-4-methylphenyl)methyl]-5,5,5-trifluoropentan-1-amine is Cc1ccc(CNCCCCC(F)(F)F)cc1Br.
What is the InChIKey of N-[(3-bromo-4-methylphenyl)methyl]-5,5,5-trifluoropentan-1-amine?
The InChIKey is NEVNJMXDTYVPLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrF3N/c1-10-4-5-11(8-12(10)14)9-18-7-3-2-6-13(15,16)17/h4-5,8,18H,2-3,6-7,9H2,1H3.
What are the key properties of N-[(3-bromo-4-methylphenyl)methyl]-5,5,5-trifluoropentan-1-amine?
N-[(3-bromo-4-methylphenyl)methyl]-5,5,5-trifluoropentan-1-amine has a molecular weight of 324.18 g/mol, XLogP of 4.58, 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-methylphenyl)methyl]-5,5,5-trifluoropentan-1-amine is sourced from PubChem (CID 113344570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).