(1S)-1-(2-bromo-3,4-difluorophenyl)ethanamine

C8H8BrF2N — CID 103739050

IUPAC(1S)-1-(2-bromo-3,4-difluorophenyl)ethanamine
SMILESC[C@H](N)c1ccc(F)c(F)c1Br
InChIInChI=1S/C8H8BrF2N/c1-4(12)5-2-3-6(10)8(11)7(5)9/h2-4H,12H2,1H3/t4-/m0/s1
InChIKeyHQZCRBKPCBMDBV-BYPYZUCNSA-N
MW236.06 g/mol
LogP2.75
Rot. Bonds1

About (1S)-1-(2-bromo-3,4-difluorophenyl)ethanamine

(1S)-1-(2-bromo-3,4-difluorophenyl)ethanamine (PubChem CID 103739050) has the molecular formula C8H8BrF2N and a molecular weight of 236.06 g/mol. Its IUPAC name is (1S)-1-(2-bromo-3,4-difluorophenyl)ethanamine.

Molecular Properties

Compound Name(1S)-1-(2-bromo-3,4-difluorophenyl)ethanamine
PubChem CID103739050
Molecular FormulaC8H8BrF2N
Molecular Weight236.06 g/mol
Exact Mass234.98
IUPAC Name(1S)-1-(2-bromo-3,4-difluorophenyl)ethanamine
SMILESC[C@H](N)c1ccc(F)c(F)c1Br
InChIInChI=1S/C8H8BrF2N/c1-4(12)5-2-3-6(10)8(11)7(5)9/h2-4H,12H2,1H3/t4-/m0/s1
InChIKeyHQZCRBKPCBMDBV-BYPYZUCNSA-N
XLogP2.75
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.06
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-(2-bromo-3,4-difluorophenyl)ethanamine
CID 84699199
1-(2-bromo-3,4-difluorophenyl)-2,2-dimethylpropan-1-amine
CID 103852505
6-[(1S)-1-aminoethyl]-2-bromo-3-fluorophenol
CID 130614162
(2-bromo-3,4-difluorophenyl)-(2,3-difluoro-4-methylphenyl)methanamine
CID 107538714
1-(2-bromo-3,4-difluorophenyl)-3-ethylpentan-1-amine
CID 107538885
1-(2-ethyl-3,4-difluorophenyl)ethanamine
CID 55271184
6-[(1S)-1-aminoethyl]-2,3-difluorophenol;hydrochloride
CID 171253098
(2-bromo-3,4-difluorophenyl)-(2-methylphenyl)methanamine
CID 107538762
(2-bromo-3,4-difluorophenyl)-(4-tert-butylphenyl)methanamine
CID 107538899
(2S)-1-(2-bromo-3,4-difluorophenyl)propan-2-amine
CID 130658227
1-(2-bromo-3,4-difluorophenyl)propan-2-amine
CID 117378215
(2-bromo-3,4-difluorophenyl)-(2-propan-2-yloxyphenyl)methanamine
CID 107538588

Frequently Asked Questions

What is the IUPAC name of (1S)-1-(2-bromo-3,4-difluorophenyl)ethanamine?
The IUPAC name of (1S)-1-(2-bromo-3,4-difluorophenyl)ethanamine (CID 103739050) is (1S)-1-(2-bromo-3,4-difluorophenyl)ethanamine.
What is the SMILES notation for (1S)-1-(2-bromo-3,4-difluorophenyl)ethanamine?
The canonical SMILES for (1S)-1-(2-bromo-3,4-difluorophenyl)ethanamine is C[C@H](N)c1ccc(F)c(F)c1Br.
What is the InChIKey of (1S)-1-(2-bromo-3,4-difluorophenyl)ethanamine?
The InChIKey is HQZCRBKPCBMDBV-BYPYZUCNSA-N. The full InChI is InChI=1S/C8H8BrF2N/c1-4(12)5-2-3-6(10)8(11)7(5)9/h2-4H,12H2,1H3/t4-/m0/s1.
What are the key properties of (1S)-1-(2-bromo-3,4-difluorophenyl)ethanamine?
(1S)-1-(2-bromo-3,4-difluorophenyl)ethanamine has a molecular weight of 236.06 g/mol, XLogP of 2.75, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-(2-bromo-3,4-difluorophenyl)ethanamine is sourced from PubChem (CID 103739050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).