(1S)-1-(4-bromo-2,5-dimethoxyphenyl)-2-fluoroethanamine;hydrochloride

C10H14BrClFNO2 — CID 171214686

IUPAC(1S)-1-(4-bromo-2,5-dimethoxyphenyl)-2-fluoroethanamine;hydrochloride
SMILESCOc1cc([C@H](N)CF)c(OC)cc1Br.Cl
InChIInChI=1S/C10H13BrFNO2.ClH/c1-14-9-4-7(11)10(15-2)3-6(9)8(13)5-12;/h3-4,8H,5,13H2,1-2H3;1H/t8-;/m1./s1
InChIKeyLPAPQHGOGMSXAV-DDWIOCJRSA-N
MW314.58 g/mol
LogP2.86
Rot. Bonds4

About (1S)-1-(4-bromo-2,5-dimethoxyphenyl)-2-fluoroethanamine;hydrochloride

(1S)-1-(4-bromo-2,5-dimethoxyphenyl)-2-fluoroethanamine;hydrochloride (PubChem CID 171214686) has the molecular formula C10H14BrClFNO2 and a molecular weight of 314.58 g/mol. Its IUPAC name is (1S)-1-(4-bromo-2,5-dimethoxyphenyl)-2-fluoroethanamine;hydrochloride.

Molecular Properties

Compound Name(1S)-1-(4-bromo-2,5-dimethoxyphenyl)-2-fluoroethanamine;hydrochloride
PubChem CID171214686
Molecular FormulaC10H14BrClFNO2
Molecular Weight314.58 g/mol
Exact Mass312.99
IUPAC Name(1S)-1-(4-bromo-2,5-dimethoxyphenyl)-2-fluoroethanamine;hydrochloride
SMILESCOc1cc([C@H](N)CF)c(OC)cc1Br.Cl
InChIInChI=1S/C10H13BrFNO2.ClH/c1-14-9-4-7(11)10(15-2)3-6(9)8(13)5-12;/h3-4,8H,5,13H2,1-2H3;1H/t8-;/m1./s1
InChIKeyLPAPQHGOGMSXAV-DDWIOCJRSA-N
XLogP2.86
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.58
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(1R)-1-(4-bromo-2,5-dimethoxyphenyl)-3-methylbutan-1-amine;hydrochloride
CID 171214707
(4R)-4-amino-4-(4-bromo-2,5-dimethoxyphenyl)butan-1-ol;hydrochloride
CID 171214742
(1S)-1-(4-bromo-2,5-dimethoxyphenyl)-2-cyclopropylethanamine;hydrochloride
CID 171234340
ethyl (3R)-3-amino-3-(4-bromo-2,5-dimethoxyphenyl)propanoate;hydrochloride
CID 171214738
(1S)-1-(5-bromo-2-methoxyphenyl)-2-fluoroethanamine;hydrochloride
CID 171201580
(1S)-1-(4-bromo-2-methoxyphenyl)-2-fluoroethanamine
CID 131036792
(2S)-2-amino-2-(5-bromo-2,4-dimethoxyphenyl)ethanol
CID 66516031
(1S)-1-(4-bromo-2,5-dimethoxyphenyl)-2,2,3,3,3-pentafluoropropan-1-amine;hydrochloride
CID 171311975
(1S,2S)-1-(4-bromo-2,5-dimethoxyphenyl)-1-methoxypropan-2-amine;hydrochloride
CID 10042912
(1R)-1-(3-bromo-4-methoxyphenyl)-2-fluoroethanamine;hydrochloride
CID 171225474
1-(4-bromo-2,5-dimethoxyphenyl)-2-cycloheptylethanamine
CID 105056685
(1R)-1-(4-bromo-2,5-dimethoxyphenyl)-2,2,3,3,3-pentafluoropropan-1-amine
CID 171312687

Frequently Asked Questions

What is the IUPAC name of (1S)-1-(4-bromo-2,5-dimethoxyphenyl)-2-fluoroethanamine;hydrochloride?
The IUPAC name of (1S)-1-(4-bromo-2,5-dimethoxyphenyl)-2-fluoroethanamine;hydrochloride (CID 171214686) is (1S)-1-(4-bromo-2,5-dimethoxyphenyl)-2-fluoroethanamine;hydrochloride.
What is the SMILES notation for (1S)-1-(4-bromo-2,5-dimethoxyphenyl)-2-fluoroethanamine;hydrochloride?
The canonical SMILES for (1S)-1-(4-bromo-2,5-dimethoxyphenyl)-2-fluoroethanamine;hydrochloride is COc1cc([C@H](N)CF)c(OC)cc1Br.Cl.
What is the InChIKey of (1S)-1-(4-bromo-2,5-dimethoxyphenyl)-2-fluoroethanamine;hydrochloride?
The InChIKey is LPAPQHGOGMSXAV-DDWIOCJRSA-N. The full InChI is InChI=1S/C10H13BrFNO2.ClH/c1-14-9-4-7(11)10(15-2)3-6(9)8(13)5-12;/h3-4,8H,5,13H2,1-2H3;1H/t8-;/m1./s1.
What are the key properties of (1S)-1-(4-bromo-2,5-dimethoxyphenyl)-2-fluoroethanamine;hydrochloride?
(1S)-1-(4-bromo-2,5-dimethoxyphenyl)-2-fluoroethanamine;hydrochloride has a molecular weight of 314.58 g/mol, XLogP of 2.86, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-(4-bromo-2,5-dimethoxyphenyl)-2-fluoroethanamine;hydrochloride is sourced from PubChem (CID 171214686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).