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

C11H12BrF4N — CID 103779657

IUPACN-[(4-bromo-3-fluorophenyl)methyl]-4,4,4-trifluorobutan-2-amine
SMILESCC(CC(F)(F)F)NCc1ccc(Br)c(F)c1
InChIInChI=1S/C11H12BrF4N/c1-7(5-11(14,15)16)17-6-8-2-3-9(12)10(13)4-8/h2-4,7,17H,5-6H2,1H3
InChIKeyZQUMHJDQGBJLRW-UHFFFAOYSA-N
MW314.12 g/mol
LogP4.02
Rot. Bonds4

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

N-[(4-bromo-3-fluorophenyl)methyl]-4,4,4-trifluorobutan-2-amine (PubChem CID 103779657) has the molecular formula C11H12BrF4N and a molecular weight of 314.12 g/mol. Its IUPAC name is N-[(4-bromo-3-fluorophenyl)methyl]-4,4,4-trifluorobutan-2-amine.

Molecular Properties

Compound NameN-[(4-bromo-3-fluorophenyl)methyl]-4,4,4-trifluorobutan-2-amine
PubChem CID103779657
Molecular FormulaC11H12BrF4N
Molecular Weight314.12 g/mol
Exact Mass313.01
IUPAC NameN-[(4-bromo-3-fluorophenyl)methyl]-4,4,4-trifluorobutan-2-amine
SMILESCC(CC(F)(F)F)NCc1ccc(Br)c(F)c1
InChIInChI=1S/C11H12BrF4N/c1-7(5-11(14,15)16)17-6-8-2-3-9(12)10(13)4-8/h2-4,7,17H,5-6H2,1H3
InChIKeyZQUMHJDQGBJLRW-UHFFFAOYSA-N
XLogP4.02
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
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

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Related Compounds

N-[(4-bromo-3-fluorophenyl)methyl]-4-methylpentan-2-amine
CID 81436383
3-[(4-bromo-3-fluorophenyl)methylamino]butan-1-ol
CID 81002994
N-[(4-bromo-3-fluorophenyl)methyl]-1-(4-fluorophenyl)propan-2-amine
CID 81436061
(2R)-N-[(4-bromo-3-fluorophenyl)methyl]-3-methylbutan-2-amine
CID 97357883
N-[(4-bromo-3-fluorophenyl)methyl]-1-(2,6-difluorophenyl)propan-2-amine
CID 81432181
2,6-difluoro-4-[(4,4,4-trifluorobutan-2-ylamino)methyl]phenol
CID 113461577
N-[(4-bromo-3-fluorophenyl)methyl]-2-methylpentan-3-amine
CID 81436611
N-[(4-bromo-3-fluorophenyl)methyl]-1-pyrrolidin-1-ylpropan-2-amine
CID 81002797
2-[(4-bromo-3-fluorophenyl)methylamino]propanoic acid
CID 81436719
4,4,4-trifluoro-N-[[4-(trifluoromethyl)phenyl]methyl]butan-2-amine
CID 103776427
N-(1,3-benzodioxol-5-ylmethyl)-4,4,4-trifluorobutan-2-amine
CID 103775477
(1S)-N-[(4-bromo-3-fluorophenyl)methyl]-1-(3-fluorophenyl)ethanamine
CID 81436844

Frequently Asked Questions

What is the IUPAC name of N-[(4-bromo-3-fluorophenyl)methyl]-4,4,4-trifluorobutan-2-amine?
The IUPAC name of N-[(4-bromo-3-fluorophenyl)methyl]-4,4,4-trifluorobutan-2-amine (CID 103779657) is N-[(4-bromo-3-fluorophenyl)methyl]-4,4,4-trifluorobutan-2-amine.
What is the SMILES notation for N-[(4-bromo-3-fluorophenyl)methyl]-4,4,4-trifluorobutan-2-amine?
The canonical SMILES for N-[(4-bromo-3-fluorophenyl)methyl]-4,4,4-trifluorobutan-2-amine is CC(CC(F)(F)F)NCc1ccc(Br)c(F)c1.
What is the InChIKey of N-[(4-bromo-3-fluorophenyl)methyl]-4,4,4-trifluorobutan-2-amine?
The InChIKey is ZQUMHJDQGBJLRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrF4N/c1-7(5-11(14,15)16)17-6-8-2-3-9(12)10(13)4-8/h2-4,7,17H,5-6H2,1H3.
What are the key properties of N-[(4-bromo-3-fluorophenyl)methyl]-4,4,4-trifluorobutan-2-amine?
N-[(4-bromo-3-fluorophenyl)methyl]-4,4,4-trifluorobutan-2-amine has a molecular weight of 314.12 g/mol, XLogP of 4.02, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-bromo-3-fluorophenyl)methyl]-4,4,4-trifluorobutan-2-amine is sourced from PubChem (CID 103779657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).