2-[(1R,2S)-1-amino-2-cyclopropyl-2-hydroxyethyl]-4-(trifluoromethoxy)phenol

C12H14F3NO3 — CID 171264157

IUPAC2-[(1R,2S)-1-amino-2-cyclopropyl-2-hydroxyethyl]-4-(trifluoromethoxy)phenol
SMILESN[C@H](c1cc(OC(F)(F)F)ccc1O)[C@@H](O)C1CC1
InChIInChI=1S/C12H14F3NO3/c13-12(14,15)19-7-3-4-9(17)8(5-7)10(16)11(18)6-1-2-6/h3-6,10-11,17-18H,1-2,16H2/t10-,11+/m1/s1
InChIKeyZFBMCERJWGPFRW-MNOVXSKESA-N
MW277.24 g/mol
LogP2.06
Rot. Bonds4

About 2-[(1R,2S)-1-amino-2-cyclopropyl-2-hydroxyethyl]-4-(trifluoromethoxy)phenol

2-[(1R,2S)-1-amino-2-cyclopropyl-2-hydroxyethyl]-4-(trifluoromethoxy)phenol (PubChem CID 171264157) has the molecular formula C12H14F3NO3 and a molecular weight of 277.24 g/mol. Its IUPAC name is 2-[(1R,2S)-1-amino-2-cyclopropyl-2-hydroxyethyl]-4-(trifluoromethoxy)phenol.

Molecular Properties

Compound Name2-[(1R,2S)-1-amino-2-cyclopropyl-2-hydroxyethyl]-4-(trifluoromethoxy)phenol
PubChem CID171264157
Molecular FormulaC12H14F3NO3
Molecular Weight277.24 g/mol
Exact Mass277.09
IUPAC Name2-[(1R,2S)-1-amino-2-cyclopropyl-2-hydroxyethyl]-4-(trifluoromethoxy)phenol
SMILESN[C@H](c1cc(OC(F)(F)F)ccc1O)[C@@H](O)C1CC1
InChIInChI=1S/C12H14F3NO3/c13-12(14,15)19-7-3-4-9(17)8(5-7)10(16)11(18)6-1-2-6/h3-6,10-11,17-18H,1-2,16H2/t10-,11+/m1/s1
InChIKeyZFBMCERJWGPFRW-MNOVXSKESA-N
XLogP2.06
TPSA75.71 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.24
LogP ≤ 52.06
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-[(1S,2R)-1-amino-2-cyclohexyl-2-hydroxyethyl]-4-(trifluoromethoxy)phenol;hydrochloride
CID 171269839
2-[(1R,2R)-1-amino-3,3,3-trifluoro-2-hydroxypropyl]-4-(trifluoromethoxy)phenol
CID 171264169
2-[(1S,2S)-1-amino-3,3,3-trifluoro-2-hydroxypropyl]-4-(trifluoromethoxy)phenol
CID 171269844
2-[(R)-amino(cyclopentyl)methyl]-4-(trifluoromethoxy)phenol;hydrochloride
CID 171210144
2-[(1R,2S)-1-amino-2-hydroxy-3-methylbutyl]-4-(trifluoromethoxy)phenol
CID 171264165
2-[(1S,2R)-1-amino-2-cyclobutyl-2-hydroxyethyl]-4-methoxyphenol
CID 171267534
(1S,2R)-2-amino-1-cyclopropyl-2-[3-(trifluoromethoxy)phenyl]ethanol;hydrochloride
CID 171160346
2-[(1R,2S)-1-amino-2-cyclopentyl-2-hydroxyethyl]-4-methoxyphenol;hydrochloride
CID 171261853
(1S,2R)-2-amino-1-cyclohexyl-2-[2-methoxy-4-(trifluoromethoxy)phenyl]ethanol
CID 171266271
(1S,2R)-2-amino-1-cyclohexyl-2-[2-methoxy-4-(trifluoromethoxy)phenyl]ethanol;hydrochloride
CID 171266272
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

Frequently Asked Questions

What is the IUPAC name of 2-[(1R,2S)-1-amino-2-cyclopropyl-2-hydroxyethyl]-4-(trifluoromethoxy)phenol?
The IUPAC name of 2-[(1R,2S)-1-amino-2-cyclopropyl-2-hydroxyethyl]-4-(trifluoromethoxy)phenol (CID 171264157) is 2-[(1R,2S)-1-amino-2-cyclopropyl-2-hydroxyethyl]-4-(trifluoromethoxy)phenol.
What is the SMILES notation for 2-[(1R,2S)-1-amino-2-cyclopropyl-2-hydroxyethyl]-4-(trifluoromethoxy)phenol?
The canonical SMILES for 2-[(1R,2S)-1-amino-2-cyclopropyl-2-hydroxyethyl]-4-(trifluoromethoxy)phenol is N[C@H](c1cc(OC(F)(F)F)ccc1O)[C@@H](O)C1CC1.
What is the InChIKey of 2-[(1R,2S)-1-amino-2-cyclopropyl-2-hydroxyethyl]-4-(trifluoromethoxy)phenol?
The InChIKey is ZFBMCERJWGPFRW-MNOVXSKESA-N. The full InChI is InChI=1S/C12H14F3NO3/c13-12(14,15)19-7-3-4-9(17)8(5-7)10(16)11(18)6-1-2-6/h3-6,10-11,17-18H,1-2,16H2/t10-,11+/m1/s1.
What are the key properties of 2-[(1R,2S)-1-amino-2-cyclopropyl-2-hydroxyethyl]-4-(trifluoromethoxy)phenol?
2-[(1R,2S)-1-amino-2-cyclopropyl-2-hydroxyethyl]-4-(trifluoromethoxy)phenol has a molecular weight of 277.24 g/mol, XLogP of 2.06, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R,2S)-1-amino-2-cyclopropyl-2-hydroxyethyl]-4-(trifluoromethoxy)phenol is sourced from PubChem (CID 171264157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).