1-(2-bromo-3-fluorophenyl)-3-cyclopropylbutan-2-amine

C13H17BrFN — CID 105020612

IUPAC1-(2-bromo-3-fluorophenyl)-3-cyclopropylbutan-2-amine
SMILESCC(C(N)Cc1cccc(F)c1Br)C1CC1
InChIInChI=1S/C13H17BrFN/c1-8(9-5-6-9)12(16)7-10-3-2-4-11(15)13(10)14/h2-4,8-9,12H,5-7,16H2,1H3
InChIKeyYSQOLXRXYQYIJG-UHFFFAOYSA-N
MW286.19 g/mol
LogP3.50
Rot. Bonds4

About 1-(2-bromo-3-fluorophenyl)-3-cyclopropylbutan-2-amine

1-(2-bromo-3-fluorophenyl)-3-cyclopropylbutan-2-amine (PubChem CID 105020612) has the molecular formula C13H17BrFN and a molecular weight of 286.19 g/mol. Its IUPAC name is 1-(2-bromo-3-fluorophenyl)-3-cyclopropylbutan-2-amine.

Molecular Properties

Compound Name1-(2-bromo-3-fluorophenyl)-3-cyclopropylbutan-2-amine
PubChem CID105020612
Molecular FormulaC13H17BrFN
Molecular Weight286.19 g/mol
Exact Mass285.05
IUPAC Name1-(2-bromo-3-fluorophenyl)-3-cyclopropylbutan-2-amine
SMILESCC(C(N)Cc1cccc(F)c1Br)C1CC1
InChIInChI=1S/C13H17BrFN/c1-8(9-5-6-9)12(16)7-10-3-2-4-11(15)13(10)14/h2-4,8-9,12H,5-7,16H2,1H3
InChIKeyYSQOLXRXYQYIJG-UHFFFAOYSA-N
XLogP3.50
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.19
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

1-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-2-(2-bromo-3-fluorophenyl)ethanamine
CID 105020628
[2-(2-bromo-3-fluorophenyl)-1-cyclooctylethyl]hydrazine
CID 105255038
2-(2-bromo-3-fluorophenyl)-1-[4-(trifluoromethyl)cyclohexyl]ethanamine
CID 105172197
3-(2-bromo-3-fluorophenyl)-1-cyclopropylpropane-1,2-diol
CID 103456877
1-(2-chloro-6-fluorophenyl)-3-cyclopropylbutan-2-amine
CID 83153746
2-(2-bromo-3-fluorophenyl)-1-(3,3-difluorocyclopentyl)ethanamine
CID 114216183
1-(2-bromo-3-fluorophenyl)-3-methylheptan-2-amine
CID 114246520
2-(2-bromo-3-fluorophenyl)-N-methyl-1-(thiolan-3-yl)ethanamine
CID 105172123
1-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-2-(2-bromo-3-fluorophenyl)ethanol
CID 115826409
2-(2-bromo-3-fluorophenyl)-1-(5-methyloxolan-3-yl)ethanamine
CID 105020731
2-bromo-1-fluoro-3-(2-methylbutyl)benzene
CID 131992964
3-cyclopropyl-1-(5-fluoro-2-methylphenyl)butan-2-amine
CID 105377154

Frequently Asked Questions

What is the IUPAC name of 1-(2-bromo-3-fluorophenyl)-3-cyclopropylbutan-2-amine?
The IUPAC name of 1-(2-bromo-3-fluorophenyl)-3-cyclopropylbutan-2-amine (CID 105020612) is 1-(2-bromo-3-fluorophenyl)-3-cyclopropylbutan-2-amine.
What is the SMILES notation for 1-(2-bromo-3-fluorophenyl)-3-cyclopropylbutan-2-amine?
The canonical SMILES for 1-(2-bromo-3-fluorophenyl)-3-cyclopropylbutan-2-amine is CC(C(N)Cc1cccc(F)c1Br)C1CC1.
What is the InChIKey of 1-(2-bromo-3-fluorophenyl)-3-cyclopropylbutan-2-amine?
The InChIKey is YSQOLXRXYQYIJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrFN/c1-8(9-5-6-9)12(16)7-10-3-2-4-11(15)13(10)14/h2-4,8-9,12H,5-7,16H2,1H3.
What are the key properties of 1-(2-bromo-3-fluorophenyl)-3-cyclopropylbutan-2-amine?
1-(2-bromo-3-fluorophenyl)-3-cyclopropylbutan-2-amine has a molecular weight of 286.19 g/mol, XLogP of 3.50, 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)-3-cyclopropylbutan-2-amine is sourced from PubChem (CID 105020612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).