N-[3-(3-bromo-2-fluorophenyl)butan-2-yl]cyclopropanamine

C13H17BrFN — CID 106646518

IUPACN-[3-(3-bromo-2-fluorophenyl)butan-2-yl]cyclopropanamine
SMILESCC(NC1CC1)C(C)c1cccc(Br)c1F
InChIInChI=1S/C13H17BrFN/c1-8(9(2)16-10-6-7-10)11-4-3-5-12(14)13(11)15/h3-5,8-10,16H,6-7H2,1-2H3
InChIKeyBAWFGXSVHYEFKD-UHFFFAOYSA-N
MW286.19 g/mol
LogP3.83
Rot. Bonds4

About N-[3-(3-bromo-2-fluorophenyl)butan-2-yl]cyclopropanamine

N-[3-(3-bromo-2-fluorophenyl)butan-2-yl]cyclopropanamine (PubChem CID 106646518) has the molecular formula C13H17BrFN and a molecular weight of 286.19 g/mol. Its IUPAC name is N-[3-(3-bromo-2-fluorophenyl)butan-2-yl]cyclopropanamine.

Molecular Properties

Compound NameN-[3-(3-bromo-2-fluorophenyl)butan-2-yl]cyclopropanamine
PubChem CID106646518
Molecular FormulaC13H17BrFN
Molecular Weight286.19 g/mol
Exact Mass285.05
IUPAC NameN-[3-(3-bromo-2-fluorophenyl)butan-2-yl]cyclopropanamine
SMILESCC(NC1CC1)C(C)c1cccc(Br)c1F
InChIInChI=1S/C13H17BrFN/c1-8(9(2)16-10-6-7-10)11-4-3-5-12(14)13(11)15/h3-5,8-10,16H,6-7H2,1-2H3
InChIKeyBAWFGXSVHYEFKD-UHFFFAOYSA-N
XLogP3.83
TPSA12.03 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 ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

N-[1-(3-bromo-2-fluorophenyl)ethyl]cyclopropanamine
CID 169245628
1-bromo-3-(3-chlorobutan-2-yl)-2-fluorobenzene
CID 106646503
(3-bromo-2-fluorophenyl)-cyclobutylmethanamine
CID 103693583
N-[(3-bromo-2-fluorophenyl)-cycloheptylmethyl]ethanamine
CID 106645693
(3-bromo-2-fluorophenyl)-(3-methylcyclopentyl)methanamine
CID 106645707
N-[3-(2-propoxyphenyl)butan-2-yl]cyclopropanamine
CID 104662486
N-[(1S)-1-(2-bromophenyl)ethyl]cycloheptanamine
CID 29266972
1-(3-bromo-2-fluorophenyl)-2-cycloheptyl-N-methylethanamine
CID 106647929
N-[1-(3-bromo-2-fluorophenyl)-2-cycloheptylethyl]propan-1-amine
CID 106647563
2-(3-bromo-2-fluorophenyl)propanoic acid
CID 83723745
3-(3-bromo-2-fluorophenyl)butan-2-one
CID 117046957
2-N-[(3-bromo-2-fluorophenyl)methyl]-1-N-cyclopropylpropane-1,2-diamine
CID 114019822

Frequently Asked Questions

What is the IUPAC name of N-[3-(3-bromo-2-fluorophenyl)butan-2-yl]cyclopropanamine?
The IUPAC name of N-[3-(3-bromo-2-fluorophenyl)butan-2-yl]cyclopropanamine (CID 106646518) is N-[3-(3-bromo-2-fluorophenyl)butan-2-yl]cyclopropanamine.
What is the SMILES notation for N-[3-(3-bromo-2-fluorophenyl)butan-2-yl]cyclopropanamine?
The canonical SMILES for N-[3-(3-bromo-2-fluorophenyl)butan-2-yl]cyclopropanamine is CC(NC1CC1)C(C)c1cccc(Br)c1F.
What is the InChIKey of N-[3-(3-bromo-2-fluorophenyl)butan-2-yl]cyclopropanamine?
The InChIKey is BAWFGXSVHYEFKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrFN/c1-8(9(2)16-10-6-7-10)11-4-3-5-12(14)13(11)15/h3-5,8-10,16H,6-7H2,1-2H3.
What are the key properties of N-[3-(3-bromo-2-fluorophenyl)butan-2-yl]cyclopropanamine?
N-[3-(3-bromo-2-fluorophenyl)butan-2-yl]cyclopropanamine has a molecular weight of 286.19 g/mol, XLogP of 3.83, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(3-bromo-2-fluorophenyl)butan-2-yl]cyclopropanamine is sourced from PubChem (CID 106646518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).