2-[(1S,2S)-1-amino-3,3,3-trifluoro-2-hydroxypropyl]-4-(trifluoromethoxy)phenol

C10H9F6NO3 — CID 171269844

IUPAC2-[(1S,2S)-1-amino-3,3,3-trifluoro-2-hydroxypropyl]-4-(trifluoromethoxy)phenol
SMILESN[C@@H](c1cc(OC(F)(F)F)ccc1O)[C@H](O)C(F)(F)F
InChIInChI=1S/C10H9F6NO3/c11-9(12,13)8(19)7(17)5-3-4(1-2-6(5)18)20-10(14,15)16/h1-3,7-8,18-19H,17H2/t7-,8-/m0/s1
InChIKeyOFLQSJSTMQFUPP-YUMQZZPRSA-N
MW305.17 g/mol
LogP2.21
Rot. Bonds3

About 2-[(1S,2S)-1-amino-3,3,3-trifluoro-2-hydroxypropyl]-4-(trifluoromethoxy)phenol

2-[(1S,2S)-1-amino-3,3,3-trifluoro-2-hydroxypropyl]-4-(trifluoromethoxy)phenol (PubChem CID 171269844) has the molecular formula C10H9F6NO3 and a molecular weight of 305.17 g/mol. Its IUPAC name is 2-[(1S,2S)-1-amino-3,3,3-trifluoro-2-hydroxypropyl]-4-(trifluoromethoxy)phenol.

Molecular Properties

Compound Name2-[(1S,2S)-1-amino-3,3,3-trifluoro-2-hydroxypropyl]-4-(trifluoromethoxy)phenol
PubChem CID171269844
Molecular FormulaC10H9F6NO3
Molecular Weight305.17 g/mol
Exact Mass305.05
IUPAC Name2-[(1S,2S)-1-amino-3,3,3-trifluoro-2-hydroxypropyl]-4-(trifluoromethoxy)phenol
SMILESN[C@@H](c1cc(OC(F)(F)F)ccc1O)[C@H](O)C(F)(F)F
InChIInChI=1S/C10H9F6NO3/c11-9(12,13)8(19)7(17)5-3-4(1-2-6(5)18)20-10(14,15)16/h1-3,7-8,18-19H,17H2/t7-,8-/m0/s1
InChIKeyOFLQSJSTMQFUPP-YUMQZZPRSA-N
XLogP2.21
TPSA75.71 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.17
LogP ≤ 52.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[(1R,2R)-1-amino-3,3,3-trifluoro-2-hydroxypropyl]-4-(trifluoromethoxy)phenol
CID 171264169
(2R,3R)-3-amino-1,1,1-trifluoro-3-[2-fluoro-5-(trifluoromethoxy)phenyl]propan-2-ol;hydrochloride
CID 171266107
2-[(1R,2S)-1-amino-2-hydroxy-3-methylbutyl]-4-(trifluoromethoxy)phenol
CID 171264165
2-[(1R,2S)-1-amino-2-cyclopropyl-2-hydroxyethyl]-4-(trifluoromethoxy)phenol
CID 171264157
(2S,3S)-3-amino-1,1,1-trifluoro-3-[2-methoxy-5-(trifluoromethoxy)phenyl]propan-2-ol
CID 171269353
2-[(1S,2R)-1-amino-2-cyclohexyl-2-hydroxyethyl]-4-(trifluoromethoxy)phenol;hydrochloride
CID 171269839
2-[(1S)-1-amino-2,2-dimethylpropyl]-4-(trifluoromethoxy)phenol
CID 171243087
(2S)-2-amino-2-[2-hydroxy-5-(trifluoromethoxy)phenyl]acetic acid
CID 66512842
2-[(1S,2S)-1-amino-3,3,3-trifluoro-2-hydroxypropyl]-4-chlorophenol;hydrochloride
CID 171162014
2-[(1R)-1-amino-4,4,4-trifluorobutyl]-4-(trifluoromethoxy)phenol
CID 171210135
2-[(1R)-1-amino-3-fluoropropyl]-4-(trifluoromethoxy)phenol;hydrochloride
CID 171210138
2-[(1R)-1-amino-3-hydroxypropyl]-4-(trifluoromethoxy)phenol
CID 171210164

Frequently Asked Questions

What is the IUPAC name of 2-[(1S,2S)-1-amino-3,3,3-trifluoro-2-hydroxypropyl]-4-(trifluoromethoxy)phenol?
The IUPAC name of 2-[(1S,2S)-1-amino-3,3,3-trifluoro-2-hydroxypropyl]-4-(trifluoromethoxy)phenol (CID 171269844) is 2-[(1S,2S)-1-amino-3,3,3-trifluoro-2-hydroxypropyl]-4-(trifluoromethoxy)phenol.
What is the SMILES notation for 2-[(1S,2S)-1-amino-3,3,3-trifluoro-2-hydroxypropyl]-4-(trifluoromethoxy)phenol?
The canonical SMILES for 2-[(1S,2S)-1-amino-3,3,3-trifluoro-2-hydroxypropyl]-4-(trifluoromethoxy)phenol is N[C@@H](c1cc(OC(F)(F)F)ccc1O)[C@H](O)C(F)(F)F.
What is the InChIKey of 2-[(1S,2S)-1-amino-3,3,3-trifluoro-2-hydroxypropyl]-4-(trifluoromethoxy)phenol?
The InChIKey is OFLQSJSTMQFUPP-YUMQZZPRSA-N. The full InChI is InChI=1S/C10H9F6NO3/c11-9(12,13)8(19)7(17)5-3-4(1-2-6(5)18)20-10(14,15)16/h1-3,7-8,18-19H,17H2/t7-,8-/m0/s1.
What are the key properties of 2-[(1S,2S)-1-amino-3,3,3-trifluoro-2-hydroxypropyl]-4-(trifluoromethoxy)phenol?
2-[(1S,2S)-1-amino-3,3,3-trifluoro-2-hydroxypropyl]-4-(trifluoromethoxy)phenol has a molecular weight of 305.17 g/mol, XLogP of 2.21, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S,2S)-1-amino-3,3,3-trifluoro-2-hydroxypropyl]-4-(trifluoromethoxy)phenol is sourced from PubChem (CID 171269844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).