4-[(1S)-1-amino-3,3,3-trifluoropropyl]-2-bromo-6-methoxyphenol;hydrochloride

C10H12BrClF3NO2 — CID 171226138

IUPAC4-[(1S)-1-amino-3,3,3-trifluoropropyl]-2-bromo-6-methoxyphenol;hydrochloride
SMILESCOc1cc([C@@H](N)CC(F)(F)F)cc(Br)c1O.Cl
InChIInChI=1S/C10H11BrF3NO2.ClH/c1-17-8-3-5(2-6(11)9(8)16)7(15)4-10(12,13)14;/h2-3,7,16H,4,15H2,1H3;1H/t7-;/m0./s1
InChIKeyWCRRWBPNGGAFLS-FJXQXJEOSA-N
MW350.56 g/mol
LogP3.54
Rot. Bonds3

About 4-[(1S)-1-amino-3,3,3-trifluoropropyl]-2-bromo-6-methoxyphenol;hydrochloride

4-[(1S)-1-amino-3,3,3-trifluoropropyl]-2-bromo-6-methoxyphenol;hydrochloride (PubChem CID 171226138) has the molecular formula C10H12BrClF3NO2 and a molecular weight of 350.56 g/mol. Its IUPAC name is 4-[(1S)-1-amino-3,3,3-trifluoropropyl]-2-bromo-6-methoxyphenol;hydrochloride.

Molecular Properties

Compound Name4-[(1S)-1-amino-3,3,3-trifluoropropyl]-2-bromo-6-methoxyphenol;hydrochloride
PubChem CID171226138
Molecular FormulaC10H12BrClF3NO2
Molecular Weight350.56 g/mol
Exact Mass348.97
IUPAC Name4-[(1S)-1-amino-3,3,3-trifluoropropyl]-2-bromo-6-methoxyphenol;hydrochloride
SMILESCOc1cc([C@@H](N)CC(F)(F)F)cc(Br)c1O.Cl
InChIInChI=1S/C10H11BrF3NO2.ClH/c1-17-8-3-5(2-6(11)9(8)16)7(15)4-10(12,13)14;/h2-3,7,16H,4,15H2,1H3;1H/t7-;/m0./s1
InChIKeyWCRRWBPNGGAFLS-FJXQXJEOSA-N
XLogP3.54
TPSA55.48 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.56
LogP ≤ 53.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-[(1S)-1-amino-3,3,3-trifluoropropyl]-2,6-dibromophenol;hydrochloride
CID 171219523
4-[(1S)-1-amino-2,2,2-trifluoroethyl]-2-bromo-6-methoxyphenol
CID 66512189
4-[(1S)-1-amino-4-methylpentyl]-2-bromo-6-methoxyphenol;hydrochloride
CID 171226160
4-[(1S)-1-amino-3-hydroxypropyl]-2-bromo-6-methoxyphenol
CID 171226166
4-[(1R)-1-amino-3-methylbut-3-enyl]-2-bromo-6-methoxyphenol;hydrochloride
CID 171206582
4-[(1S)-1-amino-3,3,3-trifluoropropyl]-2-methoxyphenol;hydrochloride
CID 171222654
2-bromo-4-[(1S)-1,4-diaminobutyl]-6-methoxyphenol
CID 171226118
4-(1-amino-2,2-difluoroethyl)-2-bromo-6-methoxyphenol
CID 130062366
4-[(1R)-1-aminohexyl]-2-bromo-6-methoxyphenol
CID 171206557
4-[(1S)-1-aminopent-4-enyl]-2-bromo-6-methoxyphenol
CID 171226153
4-[(1R)-1-aminopent-4-enyl]-2-bromo-6-methoxyphenol
CID 171206579
(1R)-1-(2-bromo-4,5-dimethoxyphenyl)-3,3,3-trifluoropropan-1-amine;hydrochloride
CID 171198881

Frequently Asked Questions

What is the IUPAC name of 4-[(1S)-1-amino-3,3,3-trifluoropropyl]-2-bromo-6-methoxyphenol;hydrochloride?
The IUPAC name of 4-[(1S)-1-amino-3,3,3-trifluoropropyl]-2-bromo-6-methoxyphenol;hydrochloride (CID 171226138) is 4-[(1S)-1-amino-3,3,3-trifluoropropyl]-2-bromo-6-methoxyphenol;hydrochloride.
What is the SMILES notation for 4-[(1S)-1-amino-3,3,3-trifluoropropyl]-2-bromo-6-methoxyphenol;hydrochloride?
The canonical SMILES for 4-[(1S)-1-amino-3,3,3-trifluoropropyl]-2-bromo-6-methoxyphenol;hydrochloride is COc1cc([C@@H](N)CC(F)(F)F)cc(Br)c1O.Cl.
What is the InChIKey of 4-[(1S)-1-amino-3,3,3-trifluoropropyl]-2-bromo-6-methoxyphenol;hydrochloride?
The InChIKey is WCRRWBPNGGAFLS-FJXQXJEOSA-N. The full InChI is InChI=1S/C10H11BrF3NO2.ClH/c1-17-8-3-5(2-6(11)9(8)16)7(15)4-10(12,13)14;/h2-3,7,16H,4,15H2,1H3;1H/t7-;/m0./s1.
What are the key properties of 4-[(1S)-1-amino-3,3,3-trifluoropropyl]-2-bromo-6-methoxyphenol;hydrochloride?
4-[(1S)-1-amino-3,3,3-trifluoropropyl]-2-bromo-6-methoxyphenol;hydrochloride has a molecular weight of 350.56 g/mol, XLogP of 3.54, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1S)-1-amino-3,3,3-trifluoropropyl]-2-bromo-6-methoxyphenol;hydrochloride is sourced from PubChem (CID 171226138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).