(2R)-2-phenyl-2-[[(2S)-1,1,1-trifluoro-2-isocyanopropan-2-yl]amino]ethanol

C12H13F3N2O — CID 123883586

IUPAC(2R)-2-phenyl-2-[[(2S)-1,1,1-trifluoro-2-isocyanopropan-2-yl]amino]ethanol
SMILES[C-]#[N+][C@](C)(N[C@@H](CO)c1ccccc1)C(F)(F)F
InChIInChI=1S/C12H13F3N2O/c1-11(16-2,12(13,14)15)17-10(8-18)9-6-4-3-5-7-9/h3-7,10,17-18H,8H2,1H3/t10-,11+/m0/s1
InChIKeyPNEKROXEJHGSPC-WDEREUQCSA-N
MW258.24 g/mol
LogP2.51
Rot. Bonds4

About (2R)-2-phenyl-2-[[(2S)-1,1,1-trifluoro-2-isocyanopropan-2-yl]amino]ethanol

(2R)-2-phenyl-2-[[(2S)-1,1,1-trifluoro-2-isocyanopropan-2-yl]amino]ethanol (PubChem CID 123883586) has the molecular formula C12H13F3N2O and a molecular weight of 258.24 g/mol. Its IUPAC name is (2R)-2-phenyl-2-[[(2S)-1,1,1-trifluoro-2-isocyanopropan-2-yl]amino]ethanol.

Molecular Properties

Compound Name(2R)-2-phenyl-2-[[(2S)-1,1,1-trifluoro-2-isocyanopropan-2-yl]amino]ethanol
PubChem CID123883586
Molecular FormulaC12H13F3N2O
Molecular Weight258.24 g/mol
Exact Mass258.10
IUPAC Name(2R)-2-phenyl-2-[[(2S)-1,1,1-trifluoro-2-isocyanopropan-2-yl]amino]ethanol
SMILES[C-]#[N+][C@](C)(N[C@@H](CO)c1ccccc1)C(F)(F)F
InChIInChI=1S/C12H13F3N2O/c1-11(16-2,12(13,14)15)17-10(8-18)9-6-4-3-5-7-9/h3-7,10,17-18H,8H2,1H3/t10-,11+/m0/s1
InChIKeyPNEKROXEJHGSPC-WDEREUQCSA-N
XLogP2.51
TPSA36.62 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.24
LogP ≤ 52.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Related Compounds

(2R)-2-phenyl-2-[[(1R)-2,2,2-trifluoro-1-phenylethyl]amino]ethanol
CID 10946349
2-phenyl-2-[[1,1,1-trifluoro-2-[3-(methylamino)phenyl]but-3-en-2-yl]amino]ethanol
CID 138502472
2-[(2-hydroxy-1-phenylethyl)amino]-2-methylheptan-1-ol
CID 175082218
2,2,2-trifluoro-N-[(1R)-2-hydroxy-1-phenylethyl]acetamide
CID 15653812
3-fluoro-2-(fluoromethyl)-2-[(2-hydroxy-1-phenylethyl)amino]propanenitrile
CID 10911637
2-(hydroxyamino)-2-phenylethanol
CID 12782000
methyl (2R)-2-(4-bromophenyl)-2-[[(1R)-2-hydroxy-1-phenylethyl]amino]propanoate
CID 10595796
(2S)-2-amino-2-phenylethanol;methane;(2S)-2-phenyl-2-(tritylamino)ethanol
CID 158097033
2-chloro-2,2-difluoro-N-[(1S)-2-hydroxy-1-phenylethyl]acetamide
CID 40562691
(2S)-2-phenyl-2-[1-[4-(trifluoromethyl)phenyl]ethylamino]ethanol
CID 111521938
2-[(2-methoxy-1-phenylethyl)amino]-2-methylpropane-1,3-diol
CID 103464543
2,4,4-trimethyl-N-(3,3,3-trifluoro-1-phenylpropyl)pentan-2-amine
CID 43788256

Frequently Asked Questions

What is the IUPAC name of (2R)-2-phenyl-2-[[(2S)-1,1,1-trifluoro-2-isocyanopropan-2-yl]amino]ethanol?
The IUPAC name of (2R)-2-phenyl-2-[[(2S)-1,1,1-trifluoro-2-isocyanopropan-2-yl]amino]ethanol (CID 123883586) is (2R)-2-phenyl-2-[[(2S)-1,1,1-trifluoro-2-isocyanopropan-2-yl]amino]ethanol.
What is the SMILES notation for (2R)-2-phenyl-2-[[(2S)-1,1,1-trifluoro-2-isocyanopropan-2-yl]amino]ethanol?
The canonical SMILES for (2R)-2-phenyl-2-[[(2S)-1,1,1-trifluoro-2-isocyanopropan-2-yl]amino]ethanol is [C-]#[N+][C@](C)(N[C@@H](CO)c1ccccc1)C(F)(F)F.
What is the InChIKey of (2R)-2-phenyl-2-[[(2S)-1,1,1-trifluoro-2-isocyanopropan-2-yl]amino]ethanol?
The InChIKey is PNEKROXEJHGSPC-WDEREUQCSA-N. The full InChI is InChI=1S/C12H13F3N2O/c1-11(16-2,12(13,14)15)17-10(8-18)9-6-4-3-5-7-9/h3-7,10,17-18H,8H2,1H3/t10-,11+/m0/s1.
What are the key properties of (2R)-2-phenyl-2-[[(2S)-1,1,1-trifluoro-2-isocyanopropan-2-yl]amino]ethanol?
(2R)-2-phenyl-2-[[(2S)-1,1,1-trifluoro-2-isocyanopropan-2-yl]amino]ethanol has a molecular weight of 258.24 g/mol, XLogP of 2.51, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-phenyl-2-[[(2S)-1,1,1-trifluoro-2-isocyanopropan-2-yl]amino]ethanol is sourced from PubChem (CID 123883586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).