4-[(1S)-1-amino-2,2,2-trifluoroethyl]-2-bromo-6-methoxyphenol

C9H9BrF3NO2 — CID 66512189

IUPAC4-[(1S)-1-amino-2,2,2-trifluoroethyl]-2-bromo-6-methoxyphenol
SMILESCOc1cc([C@H](N)C(F)(F)F)cc(Br)c1O
InChIInChI=1S/C9H9BrF3NO2/c1-16-6-3-4(2-5(10)7(6)15)8(14)9(11,12)13/h2-3,8,15H,14H2,1H3/t8-/m0/s1
InChIKeyBQASXSKRTRDYCJ-QMMMGPOBSA-N
MW300.07 g/mol
LogP2.73
Rot. Bonds2

About 4-[(1S)-1-amino-2,2,2-trifluoroethyl]-2-bromo-6-methoxyphenol

4-[(1S)-1-amino-2,2,2-trifluoroethyl]-2-bromo-6-methoxyphenol (PubChem CID 66512189) has the molecular formula C9H9BrF3NO2 and a molecular weight of 300.07 g/mol. Its IUPAC name is 4-[(1S)-1-amino-2,2,2-trifluoroethyl]-2-bromo-6-methoxyphenol.

Molecular Properties

Compound Name4-[(1S)-1-amino-2,2,2-trifluoroethyl]-2-bromo-6-methoxyphenol
PubChem CID66512189
Molecular FormulaC9H9BrF3NO2
Molecular Weight300.07 g/mol
Exact Mass298.98
IUPAC Name4-[(1S)-1-amino-2,2,2-trifluoroethyl]-2-bromo-6-methoxyphenol
SMILESCOc1cc([C@H](N)C(F)(F)F)cc(Br)c1O
InChIInChI=1S/C9H9BrF3NO2/c1-16-6-3-4(2-5(10)7(6)15)8(14)9(11,12)13/h2-3,8,15H,14H2,1H3/t8-/m0/s1
InChIKeyBQASXSKRTRDYCJ-QMMMGPOBSA-N
XLogP2.73
TPSA55.48 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.07
LogP ≤ 52.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 4-[(1S)-1-amino-2,2,2-trifluoroethyl]-2-bromo-6-methoxyphenol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[(1S)-1-amino-2,2,2-trifluoroethyl]-2,6-dibromophenol
CID 66510459
4-(1-amino-2,2-difluoroethyl)-2-bromo-6-methoxyphenol
CID 130062366
(1R)-1-(4-bromo-3,5-dimethoxyphenyl)-2,2,2-trifluoroethanamine;hydrochloride
CID 171240418
4-[(1S)-1-amino-3,3,3-trifluoropropyl]-2-bromo-6-methoxyphenol;hydrochloride
CID 171226138
4-[(S)-amino-[4-(trifluoromethoxy)phenyl]methyl]-2-bromo-6-methoxyphenol
CID 171241821
(1S)-2,2,2-trifluoro-1-(3,4,5-trimethoxyphenyl)ethanamine
CID 66512237
4-(1-amino-2,2,2-trifluoroethyl)-2-methoxyphenol
CID 77128126
4-[(1S)-1-amino-3-hydroxypropyl]-2-bromo-6-methoxyphenol
CID 171226166
2-bromo-4-[(1S)-1,4-diaminobutyl]-6-methoxyphenol
CID 171226118
4-[(1R)-1-aminohexyl]-2-bromo-6-methoxyphenol
CID 171206557
4-[(1S)-1-amino-4-methylpentyl]-2-bromo-6-methoxyphenol;hydrochloride
CID 171226160
2-bromo-6-methoxy-4-(trifluoromethoxy)phenol
CID 131277927

Frequently Asked Questions

What is the IUPAC name of 4-[(1S)-1-amino-2,2,2-trifluoroethyl]-2-bromo-6-methoxyphenol?
The IUPAC name of 4-[(1S)-1-amino-2,2,2-trifluoroethyl]-2-bromo-6-methoxyphenol (CID 66512189) is 4-[(1S)-1-amino-2,2,2-trifluoroethyl]-2-bromo-6-methoxyphenol.
What is the SMILES notation for 4-[(1S)-1-amino-2,2,2-trifluoroethyl]-2-bromo-6-methoxyphenol?
The canonical SMILES for 4-[(1S)-1-amino-2,2,2-trifluoroethyl]-2-bromo-6-methoxyphenol is COc1cc([C@H](N)C(F)(F)F)cc(Br)c1O.
What is the InChIKey of 4-[(1S)-1-amino-2,2,2-trifluoroethyl]-2-bromo-6-methoxyphenol?
The InChIKey is BQASXSKRTRDYCJ-QMMMGPOBSA-N. The full InChI is InChI=1S/C9H9BrF3NO2/c1-16-6-3-4(2-5(10)7(6)15)8(14)9(11,12)13/h2-3,8,15H,14H2,1H3/t8-/m0/s1.
What are the key properties of 4-[(1S)-1-amino-2,2,2-trifluoroethyl]-2-bromo-6-methoxyphenol?
4-[(1S)-1-amino-2,2,2-trifluoroethyl]-2-bromo-6-methoxyphenol has a molecular weight of 300.07 g/mol, XLogP of 2.73, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1S)-1-amino-2,2,2-trifluoroethyl]-2-bromo-6-methoxyphenol is sourced from PubChem (CID 66512189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).