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

C12H17BrFN — CID 43242831

IUPACN-[(4-bromo-2-fluorophenyl)methyl]-3-methylbutan-2-amine
SMILESCC(C)C(C)NCc1ccc(Br)cc1F
InChIInChI=1S/C12H17BrFN/c1-8(2)9(3)15-7-10-4-5-11(13)6-12(10)14/h4-6,8-9,15H,7H2,1-3H3
InChIKeyOGMKASABHSWYNG-UHFFFAOYSA-N
MW274.18 g/mol
LogP3.72
Rot. Bonds4

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

N-[(4-bromo-2-fluorophenyl)methyl]-3-methylbutan-2-amine (PubChem CID 43242831) has the molecular formula C12H17BrFN and a molecular weight of 274.18 g/mol. Its IUPAC name is N-[(4-bromo-2-fluorophenyl)methyl]-3-methylbutan-2-amine.

Molecular Properties

Compound NameN-[(4-bromo-2-fluorophenyl)methyl]-3-methylbutan-2-amine
PubChem CID43242831
Molecular FormulaC12H17BrFN
Molecular Weight274.18 g/mol
Exact Mass273.05
IUPAC NameN-[(4-bromo-2-fluorophenyl)methyl]-3-methylbutan-2-amine
SMILESCC(C)C(C)NCc1ccc(Br)cc1F
InChIInChI=1S/C12H17BrFN/c1-8(2)9(3)15-7-10-4-5-11(13)6-12(10)14/h4-6,8-9,15H,7H2,1-3H3
InChIKeyOGMKASABHSWYNG-UHFFFAOYSA-N
XLogP3.72
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.18
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

N-[(4-bromo-2-fluorophenyl)methyl]-3-ethylpentan-2-amine
CID 63842766
N-[(4-bromo-2-fluorophenyl)methyl]-1-methoxy-3-methylbutan-2-amine
CID 65049646
(2S)-N-[(4-bromo-2-chlorophenyl)methyl]-3-methylbutan-2-amine
CID 97357838
(1S)-N-[(4-bromo-2-fluorophenyl)methyl]-1-(4-fluorophenyl)ethanamine
CID 81347202
1-(4-bromo-2-fluorophenyl)-N-methylmethanamine
CID 43090177
N-[(4-bromo-2-fluorophenyl)methyl]-2,2-dimethyl-1-phenylpropan-1-amine
CID 43693292
(2S)-2-[(4-bromo-2-fluorophenyl)methylamino]butan-1-ol
CID 51863621
(1R)-N-[(4-bromo-2-fluorophenyl)methyl]-1-(furan-2-yl)ethanamine
CID 81403419
N-[(4-bromo-2-fluorophenyl)methyl]octan-2-amine
CID 43220783
(1R)-N-[(4-bromo-2-fluorophenyl)methyl]-1-(2-methylphenyl)ethanamine
CID 81375118
N-[(4-bromo-2-fluorophenyl)methyl]-1-(4-ethylphenyl)ethanamine
CID 43221510
3-[(4-bromo-2-fluorophenyl)methylamino]-4,4-dimethylpentan-1-ol
CID 103949915

Frequently Asked Questions

What is the IUPAC name of N-[(4-bromo-2-fluorophenyl)methyl]-3-methylbutan-2-amine?
The IUPAC name of N-[(4-bromo-2-fluorophenyl)methyl]-3-methylbutan-2-amine (CID 43242831) is N-[(4-bromo-2-fluorophenyl)methyl]-3-methylbutan-2-amine.
What is the SMILES notation for N-[(4-bromo-2-fluorophenyl)methyl]-3-methylbutan-2-amine?
The canonical SMILES for N-[(4-bromo-2-fluorophenyl)methyl]-3-methylbutan-2-amine is CC(C)C(C)NCc1ccc(Br)cc1F.
What is the InChIKey of N-[(4-bromo-2-fluorophenyl)methyl]-3-methylbutan-2-amine?
The InChIKey is OGMKASABHSWYNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17BrFN/c1-8(2)9(3)15-7-10-4-5-11(13)6-12(10)14/h4-6,8-9,15H,7H2,1-3H3.
What are the key properties of N-[(4-bromo-2-fluorophenyl)methyl]-3-methylbutan-2-amine?
N-[(4-bromo-2-fluorophenyl)methyl]-3-methylbutan-2-amine has a molecular weight of 274.18 g/mol, XLogP of 3.72, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-bromo-2-fluorophenyl)methyl]-3-methylbutan-2-amine is sourced from PubChem (CID 43242831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).