N-[[2-(4-bromo-3-fluorophenyl)cyclopropyl]methyl]propan-2-amine

C13H17BrFN — CID 81441246

IUPACN-[[2-(4-bromo-3-fluorophenyl)cyclopropyl]methyl]propan-2-amine
SMILESCC(C)NCC1CC1c1ccc(Br)c(F)c1
InChIInChI=1S/C13H17BrFN/c1-8(2)16-7-10-5-11(10)9-3-4-12(14)13(15)6-9/h3-4,6,8,10-11,16H,5,7H2,1-2H3
InChIKeyHJAUKDPOWFMXPC-UHFFFAOYSA-N
MW286.19 g/mol
LogP3.69
Rot. Bonds4

About N-[[2-(4-bromo-3-fluorophenyl)cyclopropyl]methyl]propan-2-amine

N-[[2-(4-bromo-3-fluorophenyl)cyclopropyl]methyl]propan-2-amine (PubChem CID 81441246) has the molecular formula C13H17BrFN and a molecular weight of 286.19 g/mol. Its IUPAC name is N-[[2-(4-bromo-3-fluorophenyl)cyclopropyl]methyl]propan-2-amine.

Molecular Properties

Compound NameN-[[2-(4-bromo-3-fluorophenyl)cyclopropyl]methyl]propan-2-amine
PubChem CID81441246
Molecular FormulaC13H17BrFN
Molecular Weight286.19 g/mol
Exact Mass285.05
IUPAC NameN-[[2-(4-bromo-3-fluorophenyl)cyclopropyl]methyl]propan-2-amine
SMILESCC(C)NCC1CC1c1ccc(Br)c(F)c1
InChIInChI=1S/C13H17BrFN/c1-8(2)16-7-10-5-11(10)9-3-4-12(14)13(15)6-9/h3-4,6,8,10-11,16H,5,7H2,1-2H3
InChIKeyHJAUKDPOWFMXPC-UHFFFAOYSA-N
XLogP3.69
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 ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of N-[[2-(4-bromo-3-fluorophenyl)cyclopropyl]methyl]propan-2-amine?
The IUPAC name of N-[[2-(4-bromo-3-fluorophenyl)cyclopropyl]methyl]propan-2-amine (CID 81441246) is N-[[2-(4-bromo-3-fluorophenyl)cyclopropyl]methyl]propan-2-amine.
What is the SMILES notation for N-[[2-(4-bromo-3-fluorophenyl)cyclopropyl]methyl]propan-2-amine?
The canonical SMILES for N-[[2-(4-bromo-3-fluorophenyl)cyclopropyl]methyl]propan-2-amine is CC(C)NCC1CC1c1ccc(Br)c(F)c1.
What is the InChIKey of N-[[2-(4-bromo-3-fluorophenyl)cyclopropyl]methyl]propan-2-amine?
The InChIKey is HJAUKDPOWFMXPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrFN/c1-8(2)16-7-10-5-11(10)9-3-4-12(14)13(15)6-9/h3-4,6,8,10-11,16H,5,7H2,1-2H3.
What are the key properties of N-[[2-(4-bromo-3-fluorophenyl)cyclopropyl]methyl]propan-2-amine?
N-[[2-(4-bromo-3-fluorophenyl)cyclopropyl]methyl]propan-2-amine has a molecular weight of 286.19 g/mol, XLogP of 3.69, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(4-bromo-3-fluorophenyl)cyclopropyl]methyl]propan-2-amine is sourced from PubChem (CID 81441246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).