1-(2-bromo-3-fluorophenyl)-N,2-dimethylbutan-1-amine

C12H17BrFN — CID 105017295

IUPAC1-(2-bromo-3-fluorophenyl)-N,2-dimethylbutan-1-amine
SMILESCCC(C)C(NC)c1cccc(F)c1Br
InChIInChI=1S/C12H17BrFN/c1-4-8(2)12(15-3)9-6-5-7-10(14)11(9)13/h5-8,12,15H,4H2,1-3H3
InChIKeyKCLKIHVEQNZTFO-UHFFFAOYSA-N
MW274.18 g/mol
LogP3.89
Rot. Bonds4

About 1-(2-bromo-3-fluorophenyl)-N,2-dimethylbutan-1-amine

1-(2-bromo-3-fluorophenyl)-N,2-dimethylbutan-1-amine (PubChem CID 105017295) has the molecular formula C12H17BrFN and a molecular weight of 274.18 g/mol. Its IUPAC name is 1-(2-bromo-3-fluorophenyl)-N,2-dimethylbutan-1-amine.

Molecular Properties

Compound Name1-(2-bromo-3-fluorophenyl)-N,2-dimethylbutan-1-amine
PubChem CID105017295
Molecular FormulaC12H17BrFN
Molecular Weight274.18 g/mol
Exact Mass273.05
IUPAC Name1-(2-bromo-3-fluorophenyl)-N,2-dimethylbutan-1-amine
SMILESCCC(C)C(NC)c1cccc(F)c1Br
InChIInChI=1S/C12H17BrFN/c1-4-8(2)12(15-3)9-6-5-7-10(14)11(9)13/h5-8,12,15H,4H2,1-3H3
InChIKeyKCLKIHVEQNZTFO-UHFFFAOYSA-N
XLogP3.89
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 ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

1-(2-bromo-3-fluorophenyl)-N,2-dimethylpentan-1-amine
CID 107893716
1-(2-bromo-3-fluorophenyl)-N-ethyl-2-methylbutan-1-amine
CID 105017616
1-(2-bromo-3-fluorophenyl)-N,2-dimethylpropan-1-amine
CID 114978285
1-(2-chloro-3-fluorophenyl)-N,2-dimethylbutan-1-amine
CID 105017259
1-(2-chloro-3-fluorophenyl)-N-ethyl-2-methylbutan-1-amine
CID 105017361
1-(2-ethoxyphenyl)-N,2-dimethylbutan-1-amine
CID 63717044
1-(2-bromo-3-fluorophenyl)-N-methylheptan-1-amine
CID 115833205
1-(2-fluorophenyl)-N,2-dimethylbutane-1,4-diamine
CID 116949640
N'-butan-2-yl-N'-ethyl-1-(2-fluorophenyl)-N,2-dimethylpropane-1,3-diamine
CID 115996733
2-ethoxy-1-(2-fluorophenyl)-N,3-dimethylbutan-1-amine
CID 116721271
1-(2-bromo-6-fluorophenyl)-N-ethyl-2-methylbutan-1-amine
CID 114887240
1-(2-bromo-3-fluorophenyl)-1-(3-ethylphenyl)-N-methylmethanamine
CID 105018490

Frequently Asked Questions

What is the IUPAC name of 1-(2-bromo-3-fluorophenyl)-N,2-dimethylbutan-1-amine?
The IUPAC name of 1-(2-bromo-3-fluorophenyl)-N,2-dimethylbutan-1-amine (CID 105017295) is 1-(2-bromo-3-fluorophenyl)-N,2-dimethylbutan-1-amine.
What is the SMILES notation for 1-(2-bromo-3-fluorophenyl)-N,2-dimethylbutan-1-amine?
The canonical SMILES for 1-(2-bromo-3-fluorophenyl)-N,2-dimethylbutan-1-amine is CCC(C)C(NC)c1cccc(F)c1Br.
What is the InChIKey of 1-(2-bromo-3-fluorophenyl)-N,2-dimethylbutan-1-amine?
The InChIKey is KCLKIHVEQNZTFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17BrFN/c1-4-8(2)12(15-3)9-6-5-7-10(14)11(9)13/h5-8,12,15H,4H2,1-3H3.
What are the key properties of 1-(2-bromo-3-fluorophenyl)-N,2-dimethylbutan-1-amine?
1-(2-bromo-3-fluorophenyl)-N,2-dimethylbutan-1-amine has a molecular weight of 274.18 g/mol, XLogP of 3.89, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bromo-3-fluorophenyl)-N,2-dimethylbutan-1-amine is sourced from PubChem (CID 105017295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).