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

C12H16Br2FN — CID 107859065

IUPAC1-bromo-N-[(3-bromo-4-fluorophenyl)methyl]-3-methylbutan-2-amine
SMILESCC(C)C(CBr)NCc1ccc(F)c(Br)c1
InChIInChI=1S/C12H16Br2FN/c1-8(2)12(6-13)16-7-9-3-4-11(15)10(14)5-9/h3-5,8,12,16H,6-7H2,1-2H3
InChIKeyKBMAUSWIOXSWHY-UHFFFAOYSA-N
MW353.07 g/mol
LogP4.10
Rot. Bonds5

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

1-bromo-N-[(3-bromo-4-fluorophenyl)methyl]-3-methylbutan-2-amine (PubChem CID 107859065) has the molecular formula C12H16Br2FN and a molecular weight of 353.07 g/mol. Its IUPAC name is 1-bromo-N-[(3-bromo-4-fluorophenyl)methyl]-3-methylbutan-2-amine.

Molecular Properties

Compound Name1-bromo-N-[(3-bromo-4-fluorophenyl)methyl]-3-methylbutan-2-amine
PubChem CID107859065
Molecular FormulaC12H16Br2FN
Molecular Weight353.07 g/mol
Exact Mass350.96
IUPAC Name1-bromo-N-[(3-bromo-4-fluorophenyl)methyl]-3-methylbutan-2-amine
SMILESCC(C)C(CBr)NCc1ccc(F)c(Br)c1
InChIInChI=1S/C12H16Br2FN/c1-8(2)12(6-13)16-7-9-3-4-11(15)10(14)5-9/h3-5,8,12,16H,6-7H2,1-2H3
InChIKeyKBMAUSWIOXSWHY-UHFFFAOYSA-N
XLogP4.10
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.07
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-bromo-N-[(3-bromo-4-methoxyphenyl)methyl]-3-methylbutan-2-amine
CID 107859064
N-[(3-bromo-4-fluorophenyl)methyl]-4-methylpentan-2-amine
CID 43371868
N-[(3-bromo-4-fluorophenyl)methyl]-1-(4-bromophenyl)propan-2-amine
CID 43695878
2-[(3-bromo-4-fluorophenyl)methylamino]propanoic acid
CID 43467343
N-[(4-bromo-3-fluorophenyl)methyl]-2-methylpentan-3-amine
CID 81436611
N-[(3-bromo-4-fluorophenyl)methyl]-1-(2-bromophenyl)ethanamine
CID 43221213
N-[(3-bromo-4-fluorophenyl)methyl]-1-pyridin-4-ylethanamine
CID 43181011
methyl (2S)-2-[(3-bromo-4-fluorophenyl)methylamino]propanoate
CID 43723685
2-[(3-bromo-4-fluorophenyl)methylamino]-4-methylpentan-1-ol
CID 61246252
2-[(3-bromo-4-fluorophenyl)methylamino]-3,3-dimethylbutanamide
CID 119124785
N-[(3-bromo-4-fluorophenyl)methyl]hydroxylamine
CID 82686499
(2S,3S)-2-[(3-bromo-4-fluorophenyl)methylamino]-3-methylpentanoic acid
CID 120510431

Frequently Asked Questions

What is the IUPAC name of 1-bromo-N-[(3-bromo-4-fluorophenyl)methyl]-3-methylbutan-2-amine?
The IUPAC name of 1-bromo-N-[(3-bromo-4-fluorophenyl)methyl]-3-methylbutan-2-amine (CID 107859065) is 1-bromo-N-[(3-bromo-4-fluorophenyl)methyl]-3-methylbutan-2-amine.
What is the SMILES notation for 1-bromo-N-[(3-bromo-4-fluorophenyl)methyl]-3-methylbutan-2-amine?
The canonical SMILES for 1-bromo-N-[(3-bromo-4-fluorophenyl)methyl]-3-methylbutan-2-amine is CC(C)C(CBr)NCc1ccc(F)c(Br)c1.
What is the InChIKey of 1-bromo-N-[(3-bromo-4-fluorophenyl)methyl]-3-methylbutan-2-amine?
The InChIKey is KBMAUSWIOXSWHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16Br2FN/c1-8(2)12(6-13)16-7-9-3-4-11(15)10(14)5-9/h3-5,8,12,16H,6-7H2,1-2H3.
What are the key properties of 1-bromo-N-[(3-bromo-4-fluorophenyl)methyl]-3-methylbutan-2-amine?
1-bromo-N-[(3-bromo-4-fluorophenyl)methyl]-3-methylbutan-2-amine has a molecular weight of 353.07 g/mol, XLogP of 4.10, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-N-[(3-bromo-4-fluorophenyl)methyl]-3-methylbutan-2-amine is sourced from PubChem (CID 107859065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).