N-[(1S)-2-ethoxy-1-phenylethyl]-2,2,2-trifluoroethanimine

C12H14F3NO — CID 102104027

IUPACN-[(1S)-2-ethoxy-1-phenylethyl]-2,2,2-trifluoroethanimine
SMILESCCOC[C@@H](/N=C/C(F)(F)F)c1ccccc1
InChIInChI=1S/C12H14F3NO/c1-2-17-8-11(16-9-12(13,14)15)10-6-4-3-5-7-10/h3-7,9,11H,2,8H2,1H3/b16-9+/t11-/m1/s1
InChIKeyKYCXPEGYUYOFIB-LKBVRNOZSA-N
MW245.24 g/mol
LogP3.40
Rot. Bonds5

About N-[(1S)-2-ethoxy-1-phenylethyl]-2,2,2-trifluoroethanimine

N-[(1S)-2-ethoxy-1-phenylethyl]-2,2,2-trifluoroethanimine (PubChem CID 102104027) has the molecular formula C12H14F3NO and a molecular weight of 245.24 g/mol. Its IUPAC name is N-[(1S)-2-ethoxy-1-phenylethyl]-2,2,2-trifluoroethanimine.

Molecular Properties

Compound NameN-[(1S)-2-ethoxy-1-phenylethyl]-2,2,2-trifluoroethanimine
PubChem CID102104027
Molecular FormulaC12H14F3NO
Molecular Weight245.24 g/mol
Exact Mass245.10
IUPAC NameN-[(1S)-2-ethoxy-1-phenylethyl]-2,2,2-trifluoroethanimine
SMILESCCOC[C@@H](/N=C/C(F)(F)F)c1ccccc1
InChIInChI=1S/C12H14F3NO/c1-2-17-8-11(16-9-12(13,14)15)10-6-4-3-5-7-10/h3-7,9,11H,2,8H2,1H3/b16-9+/t11-/m1/s1
InChIKeyKYCXPEGYUYOFIB-LKBVRNOZSA-N
XLogP3.40
TPSA21.59 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.24
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

AG-H-02521
CID 5325154
(4S)-4-Benzyl-2-(heptafluoropropyl)-4,5-dihydro-1,3-oxazole
CID 72942282
2-Methoxy-1-(3-(trifluoromethyl)phenyl)ethan-1-amine
CID 16783958
1-(4-Fluorophenyl)-2-methoxyethan-1-amine
CID 16794201
1-Phenyl-2-(trifluoromethoxy)ethan-1-amine hydrochloride
CID 117588007
(1S)-2-methoxy-1-(4-(trifluoromethyl)phenyl)ethan-1-amine hydrochloride
CID 155903186
4-Benzyl-2-methyl-4,5-dihydro-1,3-oxazole
CID 4692621
2,2,2-trifluoro-N-[(1R)-2-methoxy-1-phenylethyl]ethanimine
CID 11229989
(3R)-3-phenyl-5,7-bis(trifluoromethyl)-2,3-dihydro-1,4-oxazepine
CID 11573147
trans-4,5-Dihydro-4-methyl-5-phenyl-2-trifluoro-methyloxazole
CID 129708533
trans-4,5-Dihydro-4-methyl-5-phenyl-2-trifluoromethyl-oxazole
CID 129708552
(4R)-4-phenyl-2-(4,4,4-trifluoro-3-methylbutyl)-4,5-dihydro-1,3-oxazole
CID 134858563

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-2-ethoxy-1-phenylethyl]-2,2,2-trifluoroethanimine?
The IUPAC name of N-[(1S)-2-ethoxy-1-phenylethyl]-2,2,2-trifluoroethanimine (CID 102104027) is N-[(1S)-2-ethoxy-1-phenylethyl]-2,2,2-trifluoroethanimine.
What is the SMILES notation for N-[(1S)-2-ethoxy-1-phenylethyl]-2,2,2-trifluoroethanimine?
The canonical SMILES for N-[(1S)-2-ethoxy-1-phenylethyl]-2,2,2-trifluoroethanimine is CCOC[C@@H](/N=C/C(F)(F)F)c1ccccc1.
What is the InChIKey of N-[(1S)-2-ethoxy-1-phenylethyl]-2,2,2-trifluoroethanimine?
The InChIKey is KYCXPEGYUYOFIB-LKBVRNOZSA-N. The full InChI is InChI=1S/C12H14F3NO/c1-2-17-8-11(16-9-12(13,14)15)10-6-4-3-5-7-10/h3-7,9,11H,2,8H2,1H3/b16-9+/t11-/m1/s1.
What are the key properties of N-[(1S)-2-ethoxy-1-phenylethyl]-2,2,2-trifluoroethanimine?
N-[(1S)-2-ethoxy-1-phenylethyl]-2,2,2-trifluoroethanimine has a molecular weight of 245.24 g/mol, XLogP of 3.40, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-2-ethoxy-1-phenylethyl]-2,2,2-trifluoroethanimine is sourced from PubChem (CID 102104027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).