N-[(2-bromo-3-fluorophenyl)methyl]-4,4,4-trifluorobutan-1-amine

C11H12BrF4N — CID 113327289

IUPACN-[(2-bromo-3-fluorophenyl)methyl]-4,4,4-trifluorobutan-1-amine
SMILESFc1cccc(CNCCCC(F)(F)F)c1Br
InChIInChI=1S/C11H12BrF4N/c12-10-8(3-1-4-9(10)13)7-17-6-2-5-11(14,15)16/h1,3-4,17H,2,5-7H2
InChIKeyIKAPDIKKVYMBOF-UHFFFAOYSA-N
MW314.12 g/mol
LogP4.02
Rot. Bonds5

About N-[(2-bromo-3-fluorophenyl)methyl]-4,4,4-trifluorobutan-1-amine

N-[(2-bromo-3-fluorophenyl)methyl]-4,4,4-trifluorobutan-1-amine (PubChem CID 113327289) has the molecular formula C11H12BrF4N and a molecular weight of 314.12 g/mol. Its IUPAC name is N-[(2-bromo-3-fluorophenyl)methyl]-4,4,4-trifluorobutan-1-amine.

Molecular Properties

Compound NameN-[(2-bromo-3-fluorophenyl)methyl]-4,4,4-trifluorobutan-1-amine
PubChem CID113327289
Molecular FormulaC11H12BrF4N
Molecular Weight314.12 g/mol
Exact Mass313.01
IUPAC NameN-[(2-bromo-3-fluorophenyl)methyl]-4,4,4-trifluorobutan-1-amine
SMILESFc1cccc(CNCCCC(F)(F)F)c1Br
InChIInChI=1S/C11H12BrF4N/c12-10-8(3-1-4-9(10)13)7-17-6-2-5-11(14,15)16/h1,3-4,17H,2,5-7H2
InChIKeyIKAPDIKKVYMBOF-UHFFFAOYSA-N
XLogP4.02
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.12
LogP ≤ 54.02
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

6-[(2-bromo-3-fluorophenyl)methylamino]hexan-1-ol
CID 114009115
N-[(2-bromo-3-fluorophenyl)methyl]-N'-propan-2-ylpropane-1,3-diamine
CID 113410278
N-[(2-ethylphenyl)methyl]-4,4,4-trifluorobutan-1-amine
CID 113326356
N'-[(2-bromo-3-fluorophenyl)methyl]-N-(2-methoxyethyl)ethane-1,2-diamine
CID 113405507
2-[(5,5,5-trifluoropentylamino)methyl]phenol
CID 115491381
1-(2-bromo-3-fluorophenyl)-N-(2,2,2-trifluoroethoxy)methanamine
CID 82722991
4,4,4-trifluoro-N-[(2-fluoro-3-nitrophenyl)methyl]butan-1-amine
CID 107349368
4-[(4,4,4-trifluorobutylamino)methyl]benzene-1,3-diol
CID 79039995
N-[(4-bromo-3-fluorophenyl)methyl]-4,4,4-trifluorobutan-1-amine
CID 81003086
N-[(2-bromo-3-fluorophenyl)methyl]-2-(2,2-difluoroethoxy)ethanamine
CID 114127458
2-[(5,5,5-trifluoropentylamino)methyl]aniline
CID 113327123
N-[(2-bromo-3-fluorophenyl)methyl]-N'-ethyl-N'-propylethane-1,2-diamine
CID 114133555

Frequently Asked Questions

What is the IUPAC name of N-[(2-bromo-3-fluorophenyl)methyl]-4,4,4-trifluorobutan-1-amine?
The IUPAC name of N-[(2-bromo-3-fluorophenyl)methyl]-4,4,4-trifluorobutan-1-amine (CID 113327289) is N-[(2-bromo-3-fluorophenyl)methyl]-4,4,4-trifluorobutan-1-amine.
What is the SMILES notation for N-[(2-bromo-3-fluorophenyl)methyl]-4,4,4-trifluorobutan-1-amine?
The canonical SMILES for N-[(2-bromo-3-fluorophenyl)methyl]-4,4,4-trifluorobutan-1-amine is Fc1cccc(CNCCCC(F)(F)F)c1Br.
What is the InChIKey of N-[(2-bromo-3-fluorophenyl)methyl]-4,4,4-trifluorobutan-1-amine?
The InChIKey is IKAPDIKKVYMBOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrF4N/c12-10-8(3-1-4-9(10)13)7-17-6-2-5-11(14,15)16/h1,3-4,17H,2,5-7H2.
What are the key properties of N-[(2-bromo-3-fluorophenyl)methyl]-4,4,4-trifluorobutan-1-amine?
N-[(2-bromo-3-fluorophenyl)methyl]-4,4,4-trifluorobutan-1-amine has a molecular weight of 314.12 g/mol, XLogP of 4.02, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-bromo-3-fluorophenyl)methyl]-4,4,4-trifluorobutan-1-amine is sourced from PubChem (CID 113327289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).