(1S)-1-(5-bromo-2-methoxyphenyl)-2-fluoroethanamine;hydrochloride

C9H12BrClFNO — CID 171201580

IUPAC(1S)-1-(5-bromo-2-methoxyphenyl)-2-fluoroethanamine;hydrochloride
SMILESCOc1ccc(Br)cc1[C@H](N)CF.Cl
InChIInChI=1S/C9H11BrFNO.ClH/c1-13-9-3-2-6(10)4-7(9)8(12)5-11;/h2-4,8H,5,12H2,1H3;1H/t8-;/m1./s1
InChIKeyKIOHVNQUZZFZTA-DDWIOCJRSA-N
MW284.56 g/mol
LogP2.85
Rot. Bonds3

About (1S)-1-(5-bromo-2-methoxyphenyl)-2-fluoroethanamine;hydrochloride

(1S)-1-(5-bromo-2-methoxyphenyl)-2-fluoroethanamine;hydrochloride (PubChem CID 171201580) has the molecular formula C9H12BrClFNO and a molecular weight of 284.56 g/mol. Its IUPAC name is (1S)-1-(5-bromo-2-methoxyphenyl)-2-fluoroethanamine;hydrochloride.

Molecular Properties

Compound Name(1S)-1-(5-bromo-2-methoxyphenyl)-2-fluoroethanamine;hydrochloride
PubChem CID171201580
Molecular FormulaC9H12BrClFNO
Molecular Weight284.56 g/mol
Exact Mass282.98
IUPAC Name(1S)-1-(5-bromo-2-methoxyphenyl)-2-fluoroethanamine;hydrochloride
SMILESCOc1ccc(Br)cc1[C@H](N)CF.Cl
InChIInChI=1S/C9H11BrFNO.ClH/c1-13-9-3-2-6(10)4-7(9)8(12)5-11;/h2-4,8H,5,12H2,1H3;1H/t8-;/m1./s1
InChIKeyKIOHVNQUZZFZTA-DDWIOCJRSA-N
XLogP2.85
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.56
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(1S)-1-(5-bromo-2-methoxyphenyl)-3,3-difluoropropan-1-amine;hydrochloride
CID 171312925
(1S)-1-(4-bromo-2-methoxyphenyl)-2-fluoroethanamine
CID 131036792
(1R)-1-(5-bromo-2-methoxyphenyl)-3-methylbutan-1-amine;hydrochloride
CID 171201596
(2R)-2-amino-2-(5-bromo-2-methoxyphenyl)ethanol
CID 66515416
(1R)-1-(5-bromo-2-methoxyphenyl)but-3-en-1-amine
CID 171201592
(1S)-1-(5-bromo-2-methoxyphenyl)but-3-en-1-amine
CID 171221129
(1S)-1-(5-bromo-2-methoxyphenyl)pentane-1,5-diamine
CID 171221124
bromo-(5-bromo-2-methoxyphenyl)methanamine
CID 116947587
(1S)-1-(4-bromo-2,5-dimethoxyphenyl)-2-fluoroethanamine;hydrochloride
CID 171214686
2-[(1S)-1-amino-2-fluoroethyl]-4-bromo-6-methoxyphenol;hydrochloride
CID 171212860
(1S)-1-(5-bromo-2-methoxyphenyl)-2-methylbutan-1-amine;hydrochloride
CID 171221153
(1R)-1-(5-bromo-2-methoxyphenyl)-2-methylbutan-1-amine;hydrochloride
CID 171201616

Frequently Asked Questions

What is the IUPAC name of (1S)-1-(5-bromo-2-methoxyphenyl)-2-fluoroethanamine;hydrochloride?
The IUPAC name of (1S)-1-(5-bromo-2-methoxyphenyl)-2-fluoroethanamine;hydrochloride (CID 171201580) is (1S)-1-(5-bromo-2-methoxyphenyl)-2-fluoroethanamine;hydrochloride.
What is the SMILES notation for (1S)-1-(5-bromo-2-methoxyphenyl)-2-fluoroethanamine;hydrochloride?
The canonical SMILES for (1S)-1-(5-bromo-2-methoxyphenyl)-2-fluoroethanamine;hydrochloride is COc1ccc(Br)cc1[C@H](N)CF.Cl.
What is the InChIKey of (1S)-1-(5-bromo-2-methoxyphenyl)-2-fluoroethanamine;hydrochloride?
The InChIKey is KIOHVNQUZZFZTA-DDWIOCJRSA-N. The full InChI is InChI=1S/C9H11BrFNO.ClH/c1-13-9-3-2-6(10)4-7(9)8(12)5-11;/h2-4,8H,5,12H2,1H3;1H/t8-;/m1./s1.
What are the key properties of (1S)-1-(5-bromo-2-methoxyphenyl)-2-fluoroethanamine;hydrochloride?
(1S)-1-(5-bromo-2-methoxyphenyl)-2-fluoroethanamine;hydrochloride has a molecular weight of 284.56 g/mol, XLogP of 2.85, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-(5-bromo-2-methoxyphenyl)-2-fluoroethanamine;hydrochloride is sourced from PubChem (CID 171201580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).