1-(3-bromo-4-fluorophenyl)-N-[(1-methylcyclopropyl)methyl]ethanamine

C13H17BrFN — CID 103902896

IUPAC1-(3-bromo-4-fluorophenyl)-N-[(1-methylcyclopropyl)methyl]ethanamine
SMILESCC(NCC1(C)CC1)c1ccc(F)c(Br)c1
InChIInChI=1S/C13H17BrFN/c1-9(16-8-13(2)5-6-13)10-3-4-12(15)11(14)7-10/h3-4,7,9,16H,5-6,8H2,1-2H3
InChIKeyWYGUGLCOWHAJIU-UHFFFAOYSA-N
MW286.19 g/mol
LogP4.04
Rot. Bonds4

About 1-(3-bromo-4-fluorophenyl)-N-[(1-methylcyclopropyl)methyl]ethanamine

1-(3-bromo-4-fluorophenyl)-N-[(1-methylcyclopropyl)methyl]ethanamine (PubChem CID 103902896) has the molecular formula C13H17BrFN and a molecular weight of 286.19 g/mol. Its IUPAC name is 1-(3-bromo-4-fluorophenyl)-N-[(1-methylcyclopropyl)methyl]ethanamine.

Molecular Properties

Compound Name1-(3-bromo-4-fluorophenyl)-N-[(1-methylcyclopropyl)methyl]ethanamine
PubChem CID103902896
Molecular FormulaC13H17BrFN
Molecular Weight286.19 g/mol
Exact Mass285.05
IUPAC Name1-(3-bromo-4-fluorophenyl)-N-[(1-methylcyclopropyl)methyl]ethanamine
SMILESCC(NCC1(C)CC1)c1ccc(F)c(Br)c1
InChIInChI=1S/C13H17BrFN/c1-9(16-8-13(2)5-6-13)10-3-4-12(15)11(14)7-10/h3-4,7,9,16H,5-6,8H2,1-2H3
InChIKeyWYGUGLCOWHAJIU-UHFFFAOYSA-N
XLogP4.04
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 ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

Benzenemethanamine, 3-bromo-N-methyl-
CID 457588
Benzenemethanamine, 3-bromo-N-ethyl-
CID 457589
N-(3-bromobenzyl)-N-(4-fluorobenzyl)amine
CID 834406
[2-(3-Bromo-phenyl)-1-methyl-ethyl]-(3-phenyl-propyl)-amine
CID 15061897
Benzenemethanamine, 3-bromo-N-propyl-
CID 457590
Benzenemethanamine, 3-bromo-N-butyl-
CID 457591
Benzenemethanamine, 2-bromo-N-ethyl-
CID 485401
Benzenemethanamine, 2-bromo-N-butyl-
CID 485402
Benzenemethanamine, 4-bromo-N-butyl-
CID 485403
(S)-1-(3-bromophenyl)ethanamine
CID 9952938
2-(4-Bromophenyl)pyrrolidine
CID 4281494
(R)-1-(3-bromophenyl)ethanamine
CID 22831503

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromo-4-fluorophenyl)-N-[(1-methylcyclopropyl)methyl]ethanamine?
The IUPAC name of 1-(3-bromo-4-fluorophenyl)-N-[(1-methylcyclopropyl)methyl]ethanamine (CID 103902896) is 1-(3-bromo-4-fluorophenyl)-N-[(1-methylcyclopropyl)methyl]ethanamine.
What is the SMILES notation for 1-(3-bromo-4-fluorophenyl)-N-[(1-methylcyclopropyl)methyl]ethanamine?
The canonical SMILES for 1-(3-bromo-4-fluorophenyl)-N-[(1-methylcyclopropyl)methyl]ethanamine is CC(NCC1(C)CC1)c1ccc(F)c(Br)c1.
What is the InChIKey of 1-(3-bromo-4-fluorophenyl)-N-[(1-methylcyclopropyl)methyl]ethanamine?
The InChIKey is WYGUGLCOWHAJIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrFN/c1-9(16-8-13(2)5-6-13)10-3-4-12(15)11(14)7-10/h3-4,7,9,16H,5-6,8H2,1-2H3.
What are the key properties of 1-(3-bromo-4-fluorophenyl)-N-[(1-methylcyclopropyl)methyl]ethanamine?
1-(3-bromo-4-fluorophenyl)-N-[(1-methylcyclopropyl)methyl]ethanamine has a molecular weight of 286.19 g/mol, XLogP of 4.04, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromo-4-fluorophenyl)-N-[(1-methylcyclopropyl)methyl]ethanamine is sourced from PubChem (CID 103902896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).