4-[(S)-amino-[4-(trifluoromethoxy)phenyl]methyl]-2-bromo-6-methoxyphenol

C15H13BrF3NO3 — CID 171241821

IUPAC4-[(S)-amino-[4-(trifluoromethoxy)phenyl]methyl]-2-bromo-6-methoxyphenol
SMILESCOc1cc([C@@H](N)c2ccc(OC(F)(F)F)cc2)cc(Br)c1O
InChIInChI=1S/C15H13BrF3NO3/c1-22-12-7-9(6-11(16)14(12)21)13(20)8-2-4-10(5-3-8)23-15(17,18)19/h2-7,13,21H,20H2,1H3/t13-/m0/s1
InChIKeyJMUZAPKGEIUINO-ZDUSSCGKSA-N
MW392.17 g/mol
LogP4.11
Rot. Bonds4

About 4-[(S)-amino-[4-(trifluoromethoxy)phenyl]methyl]-2-bromo-6-methoxyphenol

4-[(S)-amino-[4-(trifluoromethoxy)phenyl]methyl]-2-bromo-6-methoxyphenol (PubChem CID 171241821) has the molecular formula C15H13BrF3NO3 and a molecular weight of 392.17 g/mol. Its IUPAC name is 4-[(S)-amino-[4-(trifluoromethoxy)phenyl]methyl]-2-bromo-6-methoxyphenol.

Molecular Properties

Compound Name4-[(S)-amino-[4-(trifluoromethoxy)phenyl]methyl]-2-bromo-6-methoxyphenol
PubChem CID171241821
Molecular FormulaC15H13BrF3NO3
Molecular Weight392.17 g/mol
Exact Mass391.00
IUPAC Name4-[(S)-amino-[4-(trifluoromethoxy)phenyl]methyl]-2-bromo-6-methoxyphenol
SMILESCOc1cc([C@@H](N)c2ccc(OC(F)(F)F)cc2)cc(Br)c1O
InChIInChI=1S/C15H13BrF3NO3/c1-22-12-7-9(6-11(16)14(12)21)13(20)8-2-4-10(5-3-8)23-15(17,18)19/h2-7,13,21H,20H2,1H3/t13-/m0/s1
InChIKeyJMUZAPKGEIUINO-ZDUSSCGKSA-N
XLogP4.11
TPSA64.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.17
LogP ≤ 54.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-[(R)-amino-[4-(trifluoromethoxy)phenyl]methyl]-2,6-dimethoxyphenol
CID 171246193
(R)-(3-bromo-4-methoxyphenyl)-[4-(trifluoromethoxy)phenyl]methanamine;hydrochloride
CID 171248315
4-[(R)-amino-[4-(trifluoromethoxy)phenyl]methyl]-2-bromophenol
CID 171247817
(R)-(3,4-dimethoxyphenyl)-[4-(trifluoromethoxy)phenyl]methanamine
CID 171246015
(R)-(2-bromo-4,5-dimethoxyphenyl)-[4-(trifluoromethoxy)phenyl]methanamine;hydrochloride
CID 171245830
2-bromo-6-methoxy-4-(trifluoromethoxy)phenol
CID 131277927
4-[(R)-amino-[4-(trifluoromethoxy)phenyl]methyl]-2,6-dimethylphenol;hydrochloride
CID 171248077
4-[(1S)-1-amino-2,2,2-trifluoroethyl]-2-bromo-6-methoxyphenol
CID 66512189
5-[(S)-amino-[4-(trifluoromethoxy)phenyl]methyl]benzene-1,3-diol;hydrochloride
CID 171239519
2-[(S)-amino-[4-(trifluoromethoxy)phenyl]methyl]-3,5-dimethoxyphenol
CID 171242038
(S)-(5-bromo-2-methoxyphenyl)-[4-(trifluoromethoxy)phenyl]methanamine;hydrochloride
CID 171240173
2-[(R)-amino-[4-(trifluoromethoxy)phenyl]methyl]-3,6-dibromophenol
CID 171256661

Frequently Asked Questions

What is the IUPAC name of 4-[(S)-amino-[4-(trifluoromethoxy)phenyl]methyl]-2-bromo-6-methoxyphenol?
The IUPAC name of 4-[(S)-amino-[4-(trifluoromethoxy)phenyl]methyl]-2-bromo-6-methoxyphenol (CID 171241821) is 4-[(S)-amino-[4-(trifluoromethoxy)phenyl]methyl]-2-bromo-6-methoxyphenol.
What is the SMILES notation for 4-[(S)-amino-[4-(trifluoromethoxy)phenyl]methyl]-2-bromo-6-methoxyphenol?
The canonical SMILES for 4-[(S)-amino-[4-(trifluoromethoxy)phenyl]methyl]-2-bromo-6-methoxyphenol is COc1cc([C@@H](N)c2ccc(OC(F)(F)F)cc2)cc(Br)c1O.
What is the InChIKey of 4-[(S)-amino-[4-(trifluoromethoxy)phenyl]methyl]-2-bromo-6-methoxyphenol?
The InChIKey is JMUZAPKGEIUINO-ZDUSSCGKSA-N. The full InChI is InChI=1S/C15H13BrF3NO3/c1-22-12-7-9(6-11(16)14(12)21)13(20)8-2-4-10(5-3-8)23-15(17,18)19/h2-7,13,21H,20H2,1H3/t13-/m0/s1.
What are the key properties of 4-[(S)-amino-[4-(trifluoromethoxy)phenyl]methyl]-2-bromo-6-methoxyphenol?
4-[(S)-amino-[4-(trifluoromethoxy)phenyl]methyl]-2-bromo-6-methoxyphenol has a molecular weight of 392.17 g/mol, XLogP of 4.11, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(S)-amino-[4-(trifluoromethoxy)phenyl]methyl]-2-bromo-6-methoxyphenol is sourced from PubChem (CID 171241821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).