(1R)-1-(4-bromo-3,5-dimethoxyphenyl)-2,2,2-trifluoroethanamine;hydrochloride

C10H12BrClF3NO2 — CID 171240418

IUPAC(1R)-1-(4-bromo-3,5-dimethoxyphenyl)-2,2,2-trifluoroethanamine;hydrochloride
SMILESCOc1cc([C@@H](N)C(F)(F)F)cc(OC)c1Br.Cl
InChIInChI=1S/C10H11BrF3NO2.ClH/c1-16-6-3-5(9(15)10(12,13)14)4-7(17-2)8(6)11;/h3-4,9H,15H2,1-2H3;1H/t9-;/m1./s1
InChIKeyBCPVXKYUQWOKRE-SBSPUUFOSA-N
MW350.56 g/mol
LogP3.45
Rot. Bonds3

About (1R)-1-(4-bromo-3,5-dimethoxyphenyl)-2,2,2-trifluoroethanamine;hydrochloride

(1R)-1-(4-bromo-3,5-dimethoxyphenyl)-2,2,2-trifluoroethanamine;hydrochloride (PubChem CID 171240418) has the molecular formula C10H12BrClF3NO2 and a molecular weight of 350.56 g/mol. Its IUPAC name is (1R)-1-(4-bromo-3,5-dimethoxyphenyl)-2,2,2-trifluoroethanamine;hydrochloride.

Molecular Properties

Compound Name(1R)-1-(4-bromo-3,5-dimethoxyphenyl)-2,2,2-trifluoroethanamine;hydrochloride
PubChem CID171240418
Molecular FormulaC10H12BrClF3NO2
Molecular Weight350.56 g/mol
Exact Mass348.97
IUPAC Name(1R)-1-(4-bromo-3,5-dimethoxyphenyl)-2,2,2-trifluoroethanamine;hydrochloride
SMILESCOc1cc([C@@H](N)C(F)(F)F)cc(OC)c1Br.Cl
InChIInChI=1S/C10H11BrF3NO2.ClH/c1-16-6-3-5(9(15)10(12,13)14)4-7(17-2)8(6)11;/h3-4,9H,15H2,1-2H3;1H/t9-;/m1./s1
InChIKeyBCPVXKYUQWOKRE-SBSPUUFOSA-N
XLogP3.45
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.56
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(1S)-1-(4-bromo-3,5-dimethoxyphenyl)-2,2-dimethylpropan-1-amine;hydrochloride
CID 171240430
(1S)-2,2,2-trifluoro-1-(3,4,5-trimethoxyphenyl)ethanamine
CID 66512237
4-[(1S)-1-amino-2,2,2-trifluoroethyl]-2-bromo-6-methoxyphenol
CID 66512189
(3R)-3-amino-3-(4-bromo-3,5-dimethoxyphenyl)-2,2-dimethylpropan-1-ol;hydrochloride
CID 171240426
(2S)-2-amino-2-(4-bromo-3,5-dimethoxyphenyl)ethanol
CID 66515834
4-(1-amino-2,2,2-trifluoroethyl)-2-methoxyphenol
CID 77128126
(1S)-2,2,2-trifluoro-1-(4-methoxy-3-methylphenyl)ethanamine
CID 56971873
(1R)-2,2,2-trifluoro-1-(2,4,6-trimethoxyphenyl)ethanamine;hydrochloride
CID 171239954
(3S)-3-amino-3-(4-bromo-3,5-dimethoxyphenyl)propan-1-ol;hydrochloride
CID 171221844
5-[(1R)-1-amino-2,2,2-trifluoroethyl]-2-methoxyphenol
CID 66511017
1-[(1S)-1-(4-bromo-3,5-dimethoxyphenyl)-2,2,2-trifluoroethyl]piperazine;hydrochloride
CID 171175621
(1S)-1-(3-bromo-4,5-diethoxyphenyl)-2,2,2-trifluoroethanamine
CID 66510411

Frequently Asked Questions

What is the IUPAC name of (1R)-1-(4-bromo-3,5-dimethoxyphenyl)-2,2,2-trifluoroethanamine;hydrochloride?
The IUPAC name of (1R)-1-(4-bromo-3,5-dimethoxyphenyl)-2,2,2-trifluoroethanamine;hydrochloride (CID 171240418) is (1R)-1-(4-bromo-3,5-dimethoxyphenyl)-2,2,2-trifluoroethanamine;hydrochloride.
What is the SMILES notation for (1R)-1-(4-bromo-3,5-dimethoxyphenyl)-2,2,2-trifluoroethanamine;hydrochloride?
The canonical SMILES for (1R)-1-(4-bromo-3,5-dimethoxyphenyl)-2,2,2-trifluoroethanamine;hydrochloride is COc1cc([C@@H](N)C(F)(F)F)cc(OC)c1Br.Cl.
What is the InChIKey of (1R)-1-(4-bromo-3,5-dimethoxyphenyl)-2,2,2-trifluoroethanamine;hydrochloride?
The InChIKey is BCPVXKYUQWOKRE-SBSPUUFOSA-N. The full InChI is InChI=1S/C10H11BrF3NO2.ClH/c1-16-6-3-5(9(15)10(12,13)14)4-7(17-2)8(6)11;/h3-4,9H,15H2,1-2H3;1H/t9-;/m1./s1.
What are the key properties of (1R)-1-(4-bromo-3,5-dimethoxyphenyl)-2,2,2-trifluoroethanamine;hydrochloride?
(1R)-1-(4-bromo-3,5-dimethoxyphenyl)-2,2,2-trifluoroethanamine;hydrochloride has a molecular weight of 350.56 g/mol, XLogP of 3.45, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-1-(4-bromo-3,5-dimethoxyphenyl)-2,2,2-trifluoroethanamine;hydrochloride is sourced from PubChem (CID 171240418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).