(1R)-1-(1-bromo-3-chloro-7-fluoroisoquinolin-5-yl)ethanamine

C11H9BrClFN2 — CID 178041098

IUPAC(1R)-1-(1-bromo-3-chloro-7-fluoroisoquinolin-5-yl)ethanamine
SMILESC[C@@H](N)c1cc(F)cc2c(Br)nc(Cl)cc12
InChIInChI=1S/C11H9BrClFN2/c1-5(15)7-2-6(14)3-9-8(7)4-10(13)16-11(9)12/h2-5H,15H2,1H3/t5-/m1/s1
InChIKeyPBDYLGZYEZZCHB-RXMQYKEDSA-N
MW303.56 g/mol
LogP3.81
Rot. Bonds1

About (1R)-1-(1-bromo-3-chloro-7-fluoroisoquinolin-5-yl)ethanamine

(1R)-1-(1-bromo-3-chloro-7-fluoroisoquinolin-5-yl)ethanamine (PubChem CID 178041098) has the molecular formula C11H9BrClFN2 and a molecular weight of 303.56 g/mol. Its IUPAC name is (1R)-1-(1-bromo-3-chloro-7-fluoroisoquinolin-5-yl)ethanamine.

Molecular Properties

Compound Name(1R)-1-(1-bromo-3-chloro-7-fluoroisoquinolin-5-yl)ethanamine
PubChem CID178041098
Molecular FormulaC11H9BrClFN2
Molecular Weight303.56 g/mol
Exact Mass301.96
IUPAC Name(1R)-1-(1-bromo-3-chloro-7-fluoroisoquinolin-5-yl)ethanamine
SMILESC[C@@H](N)c1cc(F)cc2c(Br)nc(Cl)cc12
InChIInChI=1S/C11H9BrClFN2/c1-5(15)7-2-6(14)3-9-8(7)4-10(13)16-11(9)12/h2-5H,15H2,1H3/t5-/m1/s1
InChIKeyPBDYLGZYEZZCHB-RXMQYKEDSA-N
XLogP3.81
TPSA38.91 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.56
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

1-(2-bromo-5-fluoro-3-pyridinyl)ethanamine
CID 133059607
2-[(1R)-1-aminoethyl]-6-bromo-4-fluoroaniline
CID 131118932
1-(2-bromo-5-fluorophenyl)ethanamine
CID 83350018
2-bromo-6-chloro-3-(chloromethyl)-4-(difluoromethyl)pyridine
CID 119001903
2-[(1S)-1-aminoethyl]-4,6-difluorophenol
CID 55255860
2-[(1R)-1-aminoethyl]-4,6-difluorophenol
CID 130688365
1-(2-chloro-4-fluorophenyl)ethanamine
CID 18542888
1-(3-chloro-5-fluoro-2,4-dimethoxyphenyl)ethanamine
CID 84796637
1-(8-chloro-6-fluoro-4-pyridin-2-ylquinolin-3-yl)ethanamine
CID 67512321
(1S)-1-(5-chloro-2-fluoro-3-pyridinyl)ethanamine
CID 130907422
(1R)-1-(2-bromo-5-chloro-4-pyridinyl)ethanamine
CID 131014131
4-bromo-6,8-difluoro-2-methylquinazoline
CID 106584293

Frequently Asked Questions

What is the IUPAC name of (1R)-1-(1-bromo-3-chloro-7-fluoroisoquinolin-5-yl)ethanamine?
The IUPAC name of (1R)-1-(1-bromo-3-chloro-7-fluoroisoquinolin-5-yl)ethanamine (CID 178041098) is (1R)-1-(1-bromo-3-chloro-7-fluoroisoquinolin-5-yl)ethanamine.
What is the SMILES notation for (1R)-1-(1-bromo-3-chloro-7-fluoroisoquinolin-5-yl)ethanamine?
The canonical SMILES for (1R)-1-(1-bromo-3-chloro-7-fluoroisoquinolin-5-yl)ethanamine is C[C@@H](N)c1cc(F)cc2c(Br)nc(Cl)cc12.
What is the InChIKey of (1R)-1-(1-bromo-3-chloro-7-fluoroisoquinolin-5-yl)ethanamine?
The InChIKey is PBDYLGZYEZZCHB-RXMQYKEDSA-N. The full InChI is InChI=1S/C11H9BrClFN2/c1-5(15)7-2-6(14)3-9-8(7)4-10(13)16-11(9)12/h2-5H,15H2,1H3/t5-/m1/s1.
What are the key properties of (1R)-1-(1-bromo-3-chloro-7-fluoroisoquinolin-5-yl)ethanamine?
(1R)-1-(1-bromo-3-chloro-7-fluoroisoquinolin-5-yl)ethanamine has a molecular weight of 303.56 g/mol, XLogP of 3.81, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-1-(1-bromo-3-chloro-7-fluoroisoquinolin-5-yl)ethanamine is sourced from PubChem (CID 178041098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).