6-[(1R)-1-amino-2,2,2-trifluoroethyl]-2,3-difluoro-4-methoxyphenol

C9H8F5NO2 — CID 66511609

IUPAC6-[(1R)-1-amino-2,2,2-trifluoroethyl]-2,3-difluoro-4-methoxyphenol
SMILESCOc1cc([C@@H](N)C(F)(F)F)c(O)c(F)c1F
InChIInChI=1S/C9H8F5NO2/c1-17-4-2-3(8(15)9(12,13)14)7(16)6(11)5(4)10/h2,8,16H,15H2,1H3/t8-/m1/s1
InChIKeyNANAMAFDDOUMSW-MRVPVSSYSA-N
MW257.16 g/mol
LogP2.24
Rot. Bonds2

About 6-[(1R)-1-amino-2,2,2-trifluoroethyl]-2,3-difluoro-4-methoxyphenol

6-[(1R)-1-amino-2,2,2-trifluoroethyl]-2,3-difluoro-4-methoxyphenol (PubChem CID 66511609) has the molecular formula C9H8F5NO2 and a molecular weight of 257.16 g/mol. Its IUPAC name is 6-[(1R)-1-amino-2,2,2-trifluoroethyl]-2,3-difluoro-4-methoxyphenol.

Molecular Properties

Compound Name6-[(1R)-1-amino-2,2,2-trifluoroethyl]-2,3-difluoro-4-methoxyphenol
PubChem CID66511609
Molecular FormulaC9H8F5NO2
Molecular Weight257.16 g/mol
Exact Mass257.05
IUPAC Name6-[(1R)-1-amino-2,2,2-trifluoroethyl]-2,3-difluoro-4-methoxyphenol
SMILESCOc1cc([C@@H](N)C(F)(F)F)c(O)c(F)c1F
InChIInChI=1S/C9H8F5NO2/c1-17-4-2-3(8(15)9(12,13)14)7(16)6(11)5(4)10/h2,8,16H,15H2,1H3/t8-/m1/s1
InChIKeyNANAMAFDDOUMSW-MRVPVSSYSA-N
XLogP2.24
TPSA55.48 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.16
LogP ≤ 52.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[(1S)-1-amino-2,2,2-trifluoroethyl]-4-iodo-6-methoxyphenol
CID 66510452
(1R)-2,2,2-trifluoro-1-(5-fluoro-2-methoxyphenyl)ethanamine
CID 28966440
4-[(1S)-1-amino-2,2,2-trifluoroethyl]-5-chloro-2-methoxyaniline
CID 66511544
1-(5-bromo-4-fluoro-2-methoxyphenyl)-2,2,2-trifluoroethanamine
CID 103394303
2-[(1R)-1-amino-2,2-difluoro-3-hydroxypropyl]-4-fluoro-6-methoxyphenol
CID 171256039
4-[(1S)-1-amino-2,2,2-trifluoroethyl]-2-bromo-6-methoxyphenol
CID 66512189
2-amino-6-[(1R)-1-amino-2,2,2-trifluoroethyl]-4-fluorophenol
CID 66511506
2-[(1R)-1-amino-2,2,2-trifluoroethyl]-4-fluoro-6-nitrophenol
CID 66511647
4-(1-amino-2,2,2-trifluoroethyl)-2-methoxyphenol
CID 77128126
2-[(1S)-1-amino-2,2,2-trifluoroethyl]-5-methoxyphenol
CID 66511004
1-(5-chloro-2-methoxyphenyl)-2,2,2-trifluoroethanamine
CID 66511237
5-[(1R)-1-amino-2,2,2-trifluoroethyl]-2-methoxyphenol
CID 66511017

Frequently Asked Questions

What is the IUPAC name of 6-[(1R)-1-amino-2,2,2-trifluoroethyl]-2,3-difluoro-4-methoxyphenol?
The IUPAC name of 6-[(1R)-1-amino-2,2,2-trifluoroethyl]-2,3-difluoro-4-methoxyphenol (CID 66511609) is 6-[(1R)-1-amino-2,2,2-trifluoroethyl]-2,3-difluoro-4-methoxyphenol.
What is the SMILES notation for 6-[(1R)-1-amino-2,2,2-trifluoroethyl]-2,3-difluoro-4-methoxyphenol?
The canonical SMILES for 6-[(1R)-1-amino-2,2,2-trifluoroethyl]-2,3-difluoro-4-methoxyphenol is COc1cc([C@@H](N)C(F)(F)F)c(O)c(F)c1F.
What is the InChIKey of 6-[(1R)-1-amino-2,2,2-trifluoroethyl]-2,3-difluoro-4-methoxyphenol?
The InChIKey is NANAMAFDDOUMSW-MRVPVSSYSA-N. The full InChI is InChI=1S/C9H8F5NO2/c1-17-4-2-3(8(15)9(12,13)14)7(16)6(11)5(4)10/h2,8,16H,15H2,1H3/t8-/m1/s1.
What are the key properties of 6-[(1R)-1-amino-2,2,2-trifluoroethyl]-2,3-difluoro-4-methoxyphenol?
6-[(1R)-1-amino-2,2,2-trifluoroethyl]-2,3-difluoro-4-methoxyphenol has a molecular weight of 257.16 g/mol, XLogP of 2.24, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(1R)-1-amino-2,2,2-trifluoroethyl]-2,3-difluoro-4-methoxyphenol is sourced from PubChem (CID 66511609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).