2-[(1S)-1,2-diaminoethyl]-6-(trifluoromethyl)phenol

C9H11F3N2O — CID 66517650

IUPAC2-[(1S)-1,2-diaminoethyl]-6-(trifluoromethyl)phenol
SMILESNC[C@@H](N)c1cccc(C(F)(F)F)c1O
InChIInChI=1S/C9H11F3N2O/c10-9(11,12)6-3-1-2-5(8(6)15)7(14)4-13/h1-3,7,15H,4,13-14H2/t7-/m1/s1
InChIKeyOXPKDXJTWFBVPN-SSDOTTSWSA-N
MW220.19 g/mol
LogP1.37
Rot. Bonds2

About 2-[(1S)-1,2-diaminoethyl]-6-(trifluoromethyl)phenol

2-[(1S)-1,2-diaminoethyl]-6-(trifluoromethyl)phenol (PubChem CID 66517650) has the molecular formula C9H11F3N2O and a molecular weight of 220.19 g/mol. Its IUPAC name is 2-[(1S)-1,2-diaminoethyl]-6-(trifluoromethyl)phenol.

Molecular Properties

Compound Name2-[(1S)-1,2-diaminoethyl]-6-(trifluoromethyl)phenol
PubChem CID66517650
Molecular FormulaC9H11F3N2O
Molecular Weight220.19 g/mol
Exact Mass220.08
IUPAC Name2-[(1S)-1,2-diaminoethyl]-6-(trifluoromethyl)phenol
SMILESNC[C@@H](N)c1cccc(C(F)(F)F)c1O
InChIInChI=1S/C9H11F3N2O/c10-9(11,12)6-3-1-2-5(8(6)15)7(14)4-13/h1-3,7,15H,4,13-14H2/t7-/m1/s1
InChIKeyOXPKDXJTWFBVPN-SSDOTTSWSA-N
XLogP1.37
TPSA72.27 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.19
LogP ≤ 51.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[(1R)-1-amino-2-hydroxyethyl]-6-(trifluoromethyl)phenol
CID 66514473
3-amino-3-[2-hydroxy-3-(trifluoromethyl)phenyl]propanoic acid
CID 84706912
(1S)-2-amino-1-[2-(trifluoromethyl)phenyl]ethanol
CID 40787149
2-[(1R)-1,2-diaminoethyl]-6-ethylphenol
CID 66516119
2-[(1S)-1,2-diaminoethyl]-6-propan-2-ylphenol
CID 55262533
2-butan-2-yl-6-(trifluoromethyl)phenol
CID 10214490
2-[(1S)-1,2-diaminoethyl]-6-methylphenol;hydrochloride
CID 171212487
2-[(1R)-1,2-diaminoethyl]-6-fluoro-3-(trifluoromethyl)phenol
CID 66517829
(2S)-2-amino-2-[2-(trifluoromethyl)phenyl]ethanol
CID 66514163
1-[2-(trifluoromethyl)phenyl]propane-1,3-diamine
CID 13034547
2-amino-2-[2-(trifluoromethyl)phenyl]ethanol;methane
CID 160725618
2-[(1S)-1,2-diaminoethyl]-6-phenylphenol
CID 66518164

Frequently Asked Questions

What is the IUPAC name of 2-[(1S)-1,2-diaminoethyl]-6-(trifluoromethyl)phenol?
The IUPAC name of 2-[(1S)-1,2-diaminoethyl]-6-(trifluoromethyl)phenol (CID 66517650) is 2-[(1S)-1,2-diaminoethyl]-6-(trifluoromethyl)phenol.
What is the SMILES notation for 2-[(1S)-1,2-diaminoethyl]-6-(trifluoromethyl)phenol?
The canonical SMILES for 2-[(1S)-1,2-diaminoethyl]-6-(trifluoromethyl)phenol is NC[C@@H](N)c1cccc(C(F)(F)F)c1O.
What is the InChIKey of 2-[(1S)-1,2-diaminoethyl]-6-(trifluoromethyl)phenol?
The InChIKey is OXPKDXJTWFBVPN-SSDOTTSWSA-N. The full InChI is InChI=1S/C9H11F3N2O/c10-9(11,12)6-3-1-2-5(8(6)15)7(14)4-13/h1-3,7,15H,4,13-14H2/t7-/m1/s1.
What are the key properties of 2-[(1S)-1,2-diaminoethyl]-6-(trifluoromethyl)phenol?
2-[(1S)-1,2-diaminoethyl]-6-(trifluoromethyl)phenol has a molecular weight of 220.19 g/mol, XLogP of 1.37, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S)-1,2-diaminoethyl]-6-(trifluoromethyl)phenol is sourced from PubChem (CID 66517650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).