(1S)-1-(3-bromo-2,4,5,6-tetrafluorophenyl)ethanamine

C8H6BrF4N — CID 130664379

IUPAC(1S)-1-(3-bromo-2,4,5,6-tetrafluorophenyl)ethanamine
SMILESC[C@H](N)c1c(F)c(F)c(F)c(Br)c1F
InChIInChI=1S/C8H6BrF4N/c1-2(14)3-5(10)4(9)7(12)8(13)6(3)11/h2H,14H2,1H3/t2-/m0/s1
InChIKeyMABZVKVJSKHJKH-REOHCLBHSA-N
MW272.04 g/mol
LogP3.03
Rot. Bonds1

About (1S)-1-(3-bromo-2,4,5,6-tetrafluorophenyl)ethanamine

(1S)-1-(3-bromo-2,4,5,6-tetrafluorophenyl)ethanamine (PubChem CID 130664379) has the molecular formula C8H6BrF4N and a molecular weight of 272.04 g/mol. Its IUPAC name is (1S)-1-(3-bromo-2,4,5,6-tetrafluorophenyl)ethanamine.

Molecular Properties

Compound Name(1S)-1-(3-bromo-2,4,5,6-tetrafluorophenyl)ethanamine
PubChem CID130664379
Molecular FormulaC8H6BrF4N
Molecular Weight272.04 g/mol
Exact Mass270.96
IUPAC Name(1S)-1-(3-bromo-2,4,5,6-tetrafluorophenyl)ethanamine
SMILESC[C@H](N)c1c(F)c(F)c(F)c(Br)c1F
InChIInChI=1S/C8H6BrF4N/c1-2(14)3-5(10)4(9)7(12)8(13)6(3)11/h2H,14H2,1H3/t2-/m0/s1
InChIKeyMABZVKVJSKHJKH-REOHCLBHSA-N
XLogP3.03
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.04
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1S)-1-(3-bromo-2,4,5,6-tetrafluorophenyl)ethanamine?
The IUPAC name of (1S)-1-(3-bromo-2,4,5,6-tetrafluorophenyl)ethanamine (CID 130664379) is (1S)-1-(3-bromo-2,4,5,6-tetrafluorophenyl)ethanamine.
What is the SMILES notation for (1S)-1-(3-bromo-2,4,5,6-tetrafluorophenyl)ethanamine?
The canonical SMILES for (1S)-1-(3-bromo-2,4,5,6-tetrafluorophenyl)ethanamine is C[C@H](N)c1c(F)c(F)c(F)c(Br)c1F.
What is the InChIKey of (1S)-1-(3-bromo-2,4,5,6-tetrafluorophenyl)ethanamine?
The InChIKey is MABZVKVJSKHJKH-REOHCLBHSA-N. The full InChI is InChI=1S/C8H6BrF4N/c1-2(14)3-5(10)4(9)7(12)8(13)6(3)11/h2H,14H2,1H3/t2-/m0/s1.
What are the key properties of (1S)-1-(3-bromo-2,4,5,6-tetrafluorophenyl)ethanamine?
(1S)-1-(3-bromo-2,4,5,6-tetrafluorophenyl)ethanamine has a molecular weight of 272.04 g/mol, XLogP of 3.03, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-(3-bromo-2,4,5,6-tetrafluorophenyl)ethanamine is sourced from PubChem (CID 130664379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).