(1S)-1-(4-bromo-2,5-dimethoxyphenyl)-2,2,3,3,3-pentafluoropropan-1-amine;hydrochloride

C11H12BrClF5NO2 — CID 171311975

IUPAC(1S)-1-(4-bromo-2,5-dimethoxyphenyl)-2,2,3,3,3-pentafluoropropan-1-amine;hydrochloride
SMILESCOc1cc([C@H](N)C(F)(F)C(F)(F)F)c(OC)cc1Br.Cl
InChIInChI=1S/C11H11BrF5NO2.ClH/c1-19-7-4-6(12)8(20-2)3-5(7)9(18)10(13,14)11(15,16)17;/h3-4,9H,18H2,1-2H3;1H/t9-;/m0./s1
InChIKeyLULAEFODBFGLJT-FVGYRXGTSA-N
MW400.57 g/mol
LogP4.09
Rot. Bonds4

About (1S)-1-(4-bromo-2,5-dimethoxyphenyl)-2,2,3,3,3-pentafluoropropan-1-amine;hydrochloride

(1S)-1-(4-bromo-2,5-dimethoxyphenyl)-2,2,3,3,3-pentafluoropropan-1-amine;hydrochloride (PubChem CID 171311975) has the molecular formula C11H12BrClF5NO2 and a molecular weight of 400.57 g/mol. Its IUPAC name is (1S)-1-(4-bromo-2,5-dimethoxyphenyl)-2,2,3,3,3-pentafluoropropan-1-amine;hydrochloride.

Molecular Properties

Compound Name(1S)-1-(4-bromo-2,5-dimethoxyphenyl)-2,2,3,3,3-pentafluoropropan-1-amine;hydrochloride
PubChem CID171311975
Molecular FormulaC11H12BrClF5NO2
Molecular Weight400.57 g/mol
Exact Mass398.97
IUPAC Name(1S)-1-(4-bromo-2,5-dimethoxyphenyl)-2,2,3,3,3-pentafluoropropan-1-amine;hydrochloride
SMILESCOc1cc([C@H](N)C(F)(F)C(F)(F)F)c(OC)cc1Br.Cl
InChIInChI=1S/C11H11BrF5NO2.ClH/c1-19-7-4-6(12)8(20-2)3-5(7)9(18)10(13,14)11(15,16)17;/h3-4,9H,18H2,1-2H3;1H/t9-;/m0./s1
InChIKeyLULAEFODBFGLJT-FVGYRXGTSA-N
XLogP4.09
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.57
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(1R)-1-(4-bromo-2,5-dimethoxyphenyl)-2,2,3,3,3-pentafluoropropan-1-amine
CID 171312687
1-(5-bromo-2-methoxy-4-methylphenyl)-2,2,3,3,3-pentafluoropropan-1-amine
CID 65439545
(3R)-3-amino-3-(4-bromo-2,5-dimethoxyphenyl)-2,2-difluoropropan-1-ol
CID 171244525
2,2,3,3,3-pentafluoro-1-(2-fluoro-4,5-dimethoxyphenyl)propan-1-amine
CID 62867617
(1S)-1-(4-bromo-2,5-dimethoxyphenyl)-2-fluoroethanamine;hydrochloride
CID 171214686
(1R)-2,2,3,3,3-pentafluoro-1-(2-fluoro-4,5-dimethoxyphenyl)propan-1-amine
CID 171312665
4-[(1R)-1-amino-2,2,3,3,3-pentafluoropropyl]-3-methoxyphenol;hydrochloride
CID 171312191
(1R)-2,2,3,3,3-pentafluoro-1-(4-fluoro-2-methoxyphenyl)propan-1-amine
CID 171312588
(1S,2S)-1-(4-bromo-2,5-dimethoxyphenyl)-1-methoxypropan-2-amine;hydrochloride
CID 10042912
(1S)-1-(4,5-dimethoxy-2-nitrophenyl)-2,2,3,3,3-pentafluoropropan-1-amine;hydrochloride
CID 171311935
(1S)-1-(2-bromo-4,5-dimethoxyphenyl)-2,2-dimethylpropan-1-amine;hydrochloride
CID 171239119
(1R)-1-(4,5-dimethoxy-2-phenylmethoxyphenyl)-2,2,3,3,3-pentafluoropropan-1-amine;hydrochloride
CID 171312678

Frequently Asked Questions

What is the IUPAC name of (1S)-1-(4-bromo-2,5-dimethoxyphenyl)-2,2,3,3,3-pentafluoropropan-1-amine;hydrochloride?
The IUPAC name of (1S)-1-(4-bromo-2,5-dimethoxyphenyl)-2,2,3,3,3-pentafluoropropan-1-amine;hydrochloride (CID 171311975) is (1S)-1-(4-bromo-2,5-dimethoxyphenyl)-2,2,3,3,3-pentafluoropropan-1-amine;hydrochloride.
What is the SMILES notation for (1S)-1-(4-bromo-2,5-dimethoxyphenyl)-2,2,3,3,3-pentafluoropropan-1-amine;hydrochloride?
The canonical SMILES for (1S)-1-(4-bromo-2,5-dimethoxyphenyl)-2,2,3,3,3-pentafluoropropan-1-amine;hydrochloride is COc1cc([C@H](N)C(F)(F)C(F)(F)F)c(OC)cc1Br.Cl.
What is the InChIKey of (1S)-1-(4-bromo-2,5-dimethoxyphenyl)-2,2,3,3,3-pentafluoropropan-1-amine;hydrochloride?
The InChIKey is LULAEFODBFGLJT-FVGYRXGTSA-N. The full InChI is InChI=1S/C11H11BrF5NO2.ClH/c1-19-7-4-6(12)8(20-2)3-5(7)9(18)10(13,14)11(15,16)17;/h3-4,9H,18H2,1-2H3;1H/t9-;/m0./s1.
What are the key properties of (1S)-1-(4-bromo-2,5-dimethoxyphenyl)-2,2,3,3,3-pentafluoropropan-1-amine;hydrochloride?
(1S)-1-(4-bromo-2,5-dimethoxyphenyl)-2,2,3,3,3-pentafluoropropan-1-amine;hydrochloride has a molecular weight of 400.57 g/mol, XLogP of 4.09, 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)-2,2,3,3,3-pentafluoropropan-1-amine;hydrochloride is sourced from PubChem (CID 171311975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).