3-(3-bromo-2-fluorophenyl)-N-propan-2-ylbutan-1-amine

C13H19BrFN — CID 106646970

IUPAC3-(3-bromo-2-fluorophenyl)-N-propan-2-ylbutan-1-amine
SMILESCC(C)NCCC(C)c1cccc(Br)c1F
InChIInChI=1S/C13H19BrFN/c1-9(2)16-8-7-10(3)11-5-4-6-12(14)13(11)15/h4-6,9-10,16H,7-8H2,1-3H3
InChIKeyHEBPTQJDGASYBE-UHFFFAOYSA-N
MW288.20 g/mol
LogP4.08
Rot. Bonds5

About 3-(3-bromo-2-fluorophenyl)-N-propan-2-ylbutan-1-amine

3-(3-bromo-2-fluorophenyl)-N-propan-2-ylbutan-1-amine (PubChem CID 106646970) has the molecular formula C13H19BrFN and a molecular weight of 288.20 g/mol. Its IUPAC name is 3-(3-bromo-2-fluorophenyl)-N-propan-2-ylbutan-1-amine.

Molecular Properties

Compound Name3-(3-bromo-2-fluorophenyl)-N-propan-2-ylbutan-1-amine
PubChem CID106646970
Molecular FormulaC13H19BrFN
Molecular Weight288.20 g/mol
Exact Mass287.07
IUPAC Name3-(3-bromo-2-fluorophenyl)-N-propan-2-ylbutan-1-amine
SMILESCC(C)NCCC(C)c1cccc(Br)c1F
InChIInChI=1S/C13H19BrFN/c1-9(2)16-8-7-10(3)11-5-4-6-12(14)13(11)15/h4-6,9-10,16H,7-8H2,1-3H3
InChIKeyHEBPTQJDGASYBE-UHFFFAOYSA-N
XLogP4.08
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.20
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

N-[(3-bromo-2-fluorophenyl)methyl]propan-2-amine
CID 70699698
1-(3-bromo-2-fluorophenyl)-3-methyl-N-propylhexan-1-amine
CID 107952811
1-(3-bromo-2-fluorophenyl)-N-propylpentan-1-amine
CID 106645856
3-(2-bromophenyl)-N-methylbutan-1-amine
CID 83693034
N-[(3-bromo-2-fluorophenyl)-(2-bromophenyl)methyl]propan-1-amine
CID 106645447
1-bromo-3-(3-chlorobutan-2-yl)-2-fluorobenzene
CID 106646503
1-(3-bromo-2-fluorophenyl)butan-1-amine
CID 103692974
(1R)-1-(3-bromo-2-fluorophenyl)-3-methylbutan-1-amine
CID 130869354
1-(3-bromo-2-fluorophenyl)butylhydrazine
CID 106648656
3-(3-fluoro-4-pyridinyl)-N-propan-2-ylbutan-1-amine
CID 104739416
1-(3-bromo-2-fluorophenyl)-2-methoxy-3,3-dimethyl-N-propylbutan-1-amine
CID 106646130
1-(3-bromo-2-fluorophenyl)-N-ethyl-4,4-dimethylpentan-1-amine
CID 114020071

Frequently Asked Questions

What is the IUPAC name of 3-(3-bromo-2-fluorophenyl)-N-propan-2-ylbutan-1-amine?
The IUPAC name of 3-(3-bromo-2-fluorophenyl)-N-propan-2-ylbutan-1-amine (CID 106646970) is 3-(3-bromo-2-fluorophenyl)-N-propan-2-ylbutan-1-amine.
What is the SMILES notation for 3-(3-bromo-2-fluorophenyl)-N-propan-2-ylbutan-1-amine?
The canonical SMILES for 3-(3-bromo-2-fluorophenyl)-N-propan-2-ylbutan-1-amine is CC(C)NCCC(C)c1cccc(Br)c1F.
What is the InChIKey of 3-(3-bromo-2-fluorophenyl)-N-propan-2-ylbutan-1-amine?
The InChIKey is HEBPTQJDGASYBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19BrFN/c1-9(2)16-8-7-10(3)11-5-4-6-12(14)13(11)15/h4-6,9-10,16H,7-8H2,1-3H3.
What are the key properties of 3-(3-bromo-2-fluorophenyl)-N-propan-2-ylbutan-1-amine?
3-(3-bromo-2-fluorophenyl)-N-propan-2-ylbutan-1-amine has a molecular weight of 288.20 g/mol, XLogP of 4.08, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-bromo-2-fluorophenyl)-N-propan-2-ylbutan-1-amine is sourced from PubChem (CID 106646970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).