(2S)-1,1,1-trifluoro-2-phenyl-3-propan-2-yliminopropan-2-ol

C12H14F3NO — CID 125489390

IUPAC(2S)-1,1,1-trifluoro-2-phenyl-3-propan-2-yliminopropan-2-ol
SMILESCC(C)/N=C/[C@@](O)(c1ccccc1)C(F)(F)F
InChIInChI=1S/C12H14F3NO/c1-9(2)16-8-11(17,12(13,14)15)10-6-4-3-5-7-10/h3-9,17H,1-2H3/b16-8+/t11-/m1/s1
InChIKeyXZJILQJUIUZCKX-FNQVVVRFSA-N
MW245.24 g/mol
LogP2.92
Rot. Bonds3

About (2S)-1,1,1-trifluoro-2-phenyl-3-propan-2-yliminopropan-2-ol

(2S)-1,1,1-trifluoro-2-phenyl-3-propan-2-yliminopropan-2-ol (PubChem CID 125489390) has the molecular formula C12H14F3NO and a molecular weight of 245.24 g/mol. Its IUPAC name is (2S)-1,1,1-trifluoro-2-phenyl-3-propan-2-yliminopropan-2-ol.

Molecular Properties

Compound Name(2S)-1,1,1-trifluoro-2-phenyl-3-propan-2-yliminopropan-2-ol
PubChem CID125489390
Molecular FormulaC12H14F3NO
Molecular Weight245.24 g/mol
Exact Mass245.10
IUPAC Name(2S)-1,1,1-trifluoro-2-phenyl-3-propan-2-yliminopropan-2-ol
SMILESCC(C)/N=C/[C@@](O)(c1ccccc1)C(F)(F)F
InChIInChI=1S/C12H14F3NO/c1-9(2)16-8-11(17,12(13,14)15)10-6-4-3-5-7-10/h3-9,17H,1-2H3/b16-8+/t11-/m1/s1
InChIKeyXZJILQJUIUZCKX-FNQVVVRFSA-N
XLogP2.92
TPSA32.59 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.24
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

2-Hydroxy-4-(hydroxyimino)-2-phenylpentanal oxime
CID 9571476
(1E,4Z)-1,4-bis(hydroxyimino)-2-phenylpentan-2-ol
CID 54608137
3-(4-fluorophenyl)-2H-pyridin-3-ol
CID 67737692
1,1,1,3,3,3-hexafluoro-2-[4-[(E)-methoxyiminomethyl]phenyl]propan-2-ol
CID 87742929
5-phenyl-5-(trifluoromethyl)-4H-1,2-oxazole
CID 123605125
4-[2-(trifluoromethyl)phenyl]-3H-pyridin-4-ol;hydrochloride
CID 141000136
1-[3,5-Bis(trifluoromethyl)phenyl]-3-methyliminopropan-1-ol
CID 143804832
Phenylmethanimine;1,1,1-trifluoro-2-phenylbutan-2-ol
CID 144568711
(2S)-4-ethenylimino-3,3-difluoro-2-(4-fluoro-2-methylphenyl)pentan-2-ol
CID 144927632
[4-Fluoro-3-(2-methyliminoethyl)phenyl]methanol
CID 145016597
4-Amino-1,1,1-trifluoro-2-phenylpentan-2-ol
CID 153329575
4-[3-(trifluoromethyl)phenyl]-3H-pyridin-4-ol
CID 153773417

Frequently Asked Questions

What is the IUPAC name of (2S)-1,1,1-trifluoro-2-phenyl-3-propan-2-yliminopropan-2-ol?
The IUPAC name of (2S)-1,1,1-trifluoro-2-phenyl-3-propan-2-yliminopropan-2-ol (CID 125489390) is (2S)-1,1,1-trifluoro-2-phenyl-3-propan-2-yliminopropan-2-ol.
What is the SMILES notation for (2S)-1,1,1-trifluoro-2-phenyl-3-propan-2-yliminopropan-2-ol?
The canonical SMILES for (2S)-1,1,1-trifluoro-2-phenyl-3-propan-2-yliminopropan-2-ol is CC(C)/N=C/[C@@](O)(c1ccccc1)C(F)(F)F.
What is the InChIKey of (2S)-1,1,1-trifluoro-2-phenyl-3-propan-2-yliminopropan-2-ol?
The InChIKey is XZJILQJUIUZCKX-FNQVVVRFSA-N. The full InChI is InChI=1S/C12H14F3NO/c1-9(2)16-8-11(17,12(13,14)15)10-6-4-3-5-7-10/h3-9,17H,1-2H3/b16-8+/t11-/m1/s1.
What are the key properties of (2S)-1,1,1-trifluoro-2-phenyl-3-propan-2-yliminopropan-2-ol?
(2S)-1,1,1-trifluoro-2-phenyl-3-propan-2-yliminopropan-2-ol has a molecular weight of 245.24 g/mol, XLogP of 2.92, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1,1,1-trifluoro-2-phenyl-3-propan-2-yliminopropan-2-ol is sourced from PubChem (CID 125489390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).