2-[(1S)-1-amino-2,2-dimethylpropyl]-4-(trifluoromethoxy)phenol

C12H16F3NO2 — CID 171243087

IUPAC2-[(1S)-1-amino-2,2-dimethylpropyl]-4-(trifluoromethoxy)phenol
SMILESCC(C)(C)[C@H](N)c1cc(OC(F)(F)F)ccc1O
InChIInChI=1S/C12H16F3NO2/c1-11(2,3)10(16)8-6-7(4-5-9(8)17)18-12(13,14)15/h4-6,10,17H,16H2,1-3H3/t10-/m1/s1
InChIKeyKLICPQBCVQWVKU-SNVBAGLBSA-N
MW263.26 g/mol
LogP3.34
Rot. Bonds2

About 2-[(1S)-1-amino-2,2-dimethylpropyl]-4-(trifluoromethoxy)phenol

2-[(1S)-1-amino-2,2-dimethylpropyl]-4-(trifluoromethoxy)phenol (PubChem CID 171243087) has the molecular formula C12H16F3NO2 and a molecular weight of 263.26 g/mol. Its IUPAC name is 2-[(1S)-1-amino-2,2-dimethylpropyl]-4-(trifluoromethoxy)phenol.

Molecular Properties

Compound Name2-[(1S)-1-amino-2,2-dimethylpropyl]-4-(trifluoromethoxy)phenol
PubChem CID171243087
Molecular FormulaC12H16F3NO2
Molecular Weight263.26 g/mol
Exact Mass263.11
IUPAC Name2-[(1S)-1-amino-2,2-dimethylpropyl]-4-(trifluoromethoxy)phenol
SMILESCC(C)(C)[C@H](N)c1cc(OC(F)(F)F)ccc1O
InChIInChI=1S/C12H16F3NO2/c1-11(2,3)10(16)8-6-7(4-5-9(8)17)18-12(13,14)15/h4-6,10,17H,16H2,1-3H3/t10-/m1/s1
InChIKeyKLICPQBCVQWVKU-SNVBAGLBSA-N
XLogP3.34
TPSA55.48 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.26
LogP ≤ 53.34
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

(1R)-1-[2-fluoro-5-(trifluoromethoxy)phenyl]-2,2-dimethylpropan-1-amine;hydrochloride
CID 171251779
2-[(1R,2S)-1-amino-2-hydroxy-3-methylbutyl]-4-(trifluoromethoxy)phenol
CID 171264165
methyl (2S)-2-amino-2-[2-hydroxy-5-(trifluoromethoxy)phenyl]acetate;hydrochloride
CID 171210160
(2S)-2-amino-2-[2-hydroxy-5-(trifluoromethoxy)phenyl]acetic acid
CID 66512842
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-[(1R)-1-amino-4-methylpentyl]-4-(trifluoromethoxy)phenol
CID 171210157
2-[(1R)-1-amino-3-fluoropropyl]-4-(trifluoromethoxy)phenol;hydrochloride
CID 171210138
2-[(1R)-1-amino-3-hydroxypropyl]-4-(trifluoromethoxy)phenol
CID 171210164
2-[(1R)-1-amino-4,4,4-trifluorobutyl]-4-(trifluoromethoxy)phenol
CID 171210135
2-[(1S)-1-amino-3-hydroxypropyl]-4-(trifluoromethoxy)phenol;hydrochloride
CID 171229770
2-[(1R)-1-amino-3-methylbut-3-enyl]-4-(trifluoromethoxy)phenol;hydrochloride
CID 171210154

Frequently Asked Questions

What is the IUPAC name of 2-[(1S)-1-amino-2,2-dimethylpropyl]-4-(trifluoromethoxy)phenol?
The IUPAC name of 2-[(1S)-1-amino-2,2-dimethylpropyl]-4-(trifluoromethoxy)phenol (CID 171243087) is 2-[(1S)-1-amino-2,2-dimethylpropyl]-4-(trifluoromethoxy)phenol.
What is the SMILES notation for 2-[(1S)-1-amino-2,2-dimethylpropyl]-4-(trifluoromethoxy)phenol?
The canonical SMILES for 2-[(1S)-1-amino-2,2-dimethylpropyl]-4-(trifluoromethoxy)phenol is CC(C)(C)[C@H](N)c1cc(OC(F)(F)F)ccc1O.
What is the InChIKey of 2-[(1S)-1-amino-2,2-dimethylpropyl]-4-(trifluoromethoxy)phenol?
The InChIKey is KLICPQBCVQWVKU-SNVBAGLBSA-N. The full InChI is InChI=1S/C12H16F3NO2/c1-11(2,3)10(16)8-6-7(4-5-9(8)17)18-12(13,14)15/h4-6,10,17H,16H2,1-3H3/t10-/m1/s1.
What are the key properties of 2-[(1S)-1-amino-2,2-dimethylpropyl]-4-(trifluoromethoxy)phenol?
2-[(1S)-1-amino-2,2-dimethylpropyl]-4-(trifluoromethoxy)phenol has a molecular weight of 263.26 g/mol, XLogP of 3.34, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S)-1-amino-2,2-dimethylpropyl]-4-(trifluoromethoxy)phenol is sourced from PubChem (CID 171243087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).