2-[(S)-amino-[4-(trifluoromethoxy)phenyl]methyl]-3,5-dimethoxyphenol

C16H16F3NO4 — CID 171242038

IUPAC2-[(S)-amino-[4-(trifluoromethoxy)phenyl]methyl]-3,5-dimethoxyphenol
SMILESCOc1cc(O)c([C@@H](N)c2ccc(OC(F)(F)F)cc2)c(OC)c1
InChIInChI=1S/C16H16F3NO4/c1-22-11-7-12(21)14(13(8-11)23-2)15(20)9-3-5-10(6-4-9)24-16(17,18)19/h3-8,15,21H,20H2,1-2H3/t15-/m0/s1
InChIKeyUCQNSVURVAVBRZ-HNNXBMFYSA-N
MW343.30 g/mol
LogP3.36
Rot. Bonds5

About 2-[(S)-amino-[4-(trifluoromethoxy)phenyl]methyl]-3,5-dimethoxyphenol

2-[(S)-amino-[4-(trifluoromethoxy)phenyl]methyl]-3,5-dimethoxyphenol (PubChem CID 171242038) has the molecular formula C16H16F3NO4 and a molecular weight of 343.30 g/mol. Its IUPAC name is 2-[(S)-amino-[4-(trifluoromethoxy)phenyl]methyl]-3,5-dimethoxyphenol.

Molecular Properties

Compound Name2-[(S)-amino-[4-(trifluoromethoxy)phenyl]methyl]-3,5-dimethoxyphenol
PubChem CID171242038
Molecular FormulaC16H16F3NO4
Molecular Weight343.30 g/mol
Exact Mass343.10
IUPAC Name2-[(S)-amino-[4-(trifluoromethoxy)phenyl]methyl]-3,5-dimethoxyphenol
SMILESCOc1cc(O)c([C@@H](N)c2ccc(OC(F)(F)F)cc2)c(OC)c1
InChIInChI=1S/C16H16F3NO4/c1-22-11-7-12(21)14(13(8-11)23-2)15(20)9-3-5-10(6-4-9)24-16(17,18)19/h3-8,15,21H,20H2,1-2H3/t15-/m0/s1
InChIKeyUCQNSVURVAVBRZ-HNNXBMFYSA-N
XLogP3.36
TPSA73.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.30
LogP ≤ 53.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

2-[(R)-amino-[4-(trifluoromethoxy)phenyl]methyl]-3-methoxyphenol
CID 171251792
2-[(R)-amino-[4-(trifluoromethoxy)phenyl]methyl]-5-methoxyphenol
CID 171246523
2-[(S)-amino-[4-(trifluoromethoxy)phenyl]methyl]-5-methoxyphenol;hydrochloride
CID 171239810
4-[(R)-amino-[4-(trifluoromethoxy)phenyl]methyl]-2,6-dimethoxyphenol
CID 171246193
2-[(S)-amino-[4-(trifluoromethoxy)phenyl]methyl]-3-hydroxy-4-methoxybenzonitrile
CID 171255034
(R)-(3,4-dimethoxyphenyl)-[4-(trifluoromethoxy)phenyl]methanamine
CID 171246015
2-[(S)-amino-[4-(trifluoromethoxy)phenyl]methyl]-3,5-dichlorophenol
CID 171244876
4-[(S)-amino-[4-(trifluoromethoxy)phenyl]methyl]-2-bromo-6-methoxyphenol
CID 171241821
2-[(S)-amino-[4-(trifluoromethoxy)phenyl]methyl]-4-bromo-3,5-dimethylphenol;hydrochloride
CID 171254288
2-[(1R)-1-amino-2,2,3,3,3-pentafluoropropyl]-3,5-dimethoxyphenol
CID 171312435
(S)-(6-methoxynaphthalen-2-yl)-[4-(trifluoromethoxy)phenyl]methanamine
CID 171239323
(S)-(2-methoxyphenyl)-[4-(trifluoromethoxy)phenyl]methanamine
CID 171239727

Frequently Asked Questions

What is the IUPAC name of 2-[(S)-amino-[4-(trifluoromethoxy)phenyl]methyl]-3,5-dimethoxyphenol?
The IUPAC name of 2-[(S)-amino-[4-(trifluoromethoxy)phenyl]methyl]-3,5-dimethoxyphenol (CID 171242038) is 2-[(S)-amino-[4-(trifluoromethoxy)phenyl]methyl]-3,5-dimethoxyphenol.
What is the SMILES notation for 2-[(S)-amino-[4-(trifluoromethoxy)phenyl]methyl]-3,5-dimethoxyphenol?
The canonical SMILES for 2-[(S)-amino-[4-(trifluoromethoxy)phenyl]methyl]-3,5-dimethoxyphenol is COc1cc(O)c([C@@H](N)c2ccc(OC(F)(F)F)cc2)c(OC)c1.
What is the InChIKey of 2-[(S)-amino-[4-(trifluoromethoxy)phenyl]methyl]-3,5-dimethoxyphenol?
The InChIKey is UCQNSVURVAVBRZ-HNNXBMFYSA-N. The full InChI is InChI=1S/C16H16F3NO4/c1-22-11-7-12(21)14(13(8-11)23-2)15(20)9-3-5-10(6-4-9)24-16(17,18)19/h3-8,15,21H,20H2,1-2H3/t15-/m0/s1.
What are the key properties of 2-[(S)-amino-[4-(trifluoromethoxy)phenyl]methyl]-3,5-dimethoxyphenol?
2-[(S)-amino-[4-(trifluoromethoxy)phenyl]methyl]-3,5-dimethoxyphenol has a molecular weight of 343.30 g/mol, XLogP of 3.36, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(S)-amino-[4-(trifluoromethoxy)phenyl]methyl]-3,5-dimethoxyphenol is sourced from PubChem (CID 171242038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).