(2R)-2-methyl-2-[(2,2,2-trifluoro-1-phenylethylidene)amino]butanoic acid

C13H14F3NO2 — CID 87795705

IUPAC(2R)-2-methyl-2-[(2,2,2-trifluoro-1-phenylethylidene)amino]butanoic acid
SMILESCC[C@@](C)(/N=C(\c1ccccc1)C(F)(F)F)C(=O)O
InChIInChI=1S/C13H14F3NO2/c1-3-12(2,11(18)19)17-10(13(14,15)16)9-7-5-4-6-8-9/h4-8H,3H2,1-2H3,(H,18,19)/b17-10+/t12-/m1/s1
InChIKeyJOPKZRICUKXPJX-YXHQGMJNSA-N
MW273.25 g/mol
LogP3.29
Rot. Bonds4

About (2R)-2-methyl-2-[(2,2,2-trifluoro-1-phenylethylidene)amino]butanoic acid

(2R)-2-methyl-2-[(2,2,2-trifluoro-1-phenylethylidene)amino]butanoic acid (PubChem CID 87795705) has the molecular formula C13H14F3NO2 and a molecular weight of 273.25 g/mol. Its IUPAC name is (2R)-2-methyl-2-[(2,2,2-trifluoro-1-phenylethylidene)amino]butanoic acid.

Molecular Properties

Compound Name(2R)-2-methyl-2-[(2,2,2-trifluoro-1-phenylethylidene)amino]butanoic acid
PubChem CID87795705
Molecular FormulaC13H14F3NO2
Molecular Weight273.25 g/mol
Exact Mass273.10
IUPAC Name(2R)-2-methyl-2-[(2,2,2-trifluoro-1-phenylethylidene)amino]butanoic acid
SMILESCC[C@@](C)(/N=C(\c1ccccc1)C(F)(F)F)C(=O)O
InChIInChI=1S/C13H14F3NO2/c1-3-12(2,11(18)19)17-10(13(14,15)16)9-7-5-4-6-8-9/h4-8H,3H2,1-2H3,(H,18,19)/b17-10+/t12-/m1/s1
InChIKeyJOPKZRICUKXPJX-YXHQGMJNSA-N
XLogP3.29
TPSA49.66 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.25
LogP ≤ 53.29
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-benzoyl-2-fluorobutanoic acid
CID 57285727
potassium;ethane;2-[(2,2,2-trifluoro-1-phenylethylidene)amino]acetate
CID 143181605
2,2,2-trifluoro-N-octyl-1-phenylethanimine
CID 102263374
N-methyl-N-[(Z)-(2,2,2-trifluoro-1-phenylethylidene)amino]methanamine
CID 138963203
N-[(2,2,2-trifluoro-1-phenylethylidene)amino]benzamide
CID 129248931
1-phenyl-2,2-bis(trifluoromethyl)butan-1-one
CID 71529526
[(Z)-(2,2,2-trifluoro-1-phenylethylidene)amino] 2,4-dimethyl-2-propan-2-ylpentanoate
CID 172921349
ethane;methane;1,1,1-trifluoroethane;tribenzoate
CID 157495316
2,2-dimethylbutane tribenzoate
CID 22607007
2,2,2-trifluoro-1-phenyl-N-[(1R)-1-phenylethyl]ethanimine
CID 11323391
phenol;tris(2,2,2-trifluoroacetic acid)
CID 174054747
ethyl 2-[[methoxy(phenyl)methylidene]amino]-2-methylpropanoate
CID 101035692

Frequently Asked Questions

What is the IUPAC name of (2R)-2-methyl-2-[(2,2,2-trifluoro-1-phenylethylidene)amino]butanoic acid?
The IUPAC name of (2R)-2-methyl-2-[(2,2,2-trifluoro-1-phenylethylidene)amino]butanoic acid (CID 87795705) is (2R)-2-methyl-2-[(2,2,2-trifluoro-1-phenylethylidene)amino]butanoic acid.
What is the SMILES notation for (2R)-2-methyl-2-[(2,2,2-trifluoro-1-phenylethylidene)amino]butanoic acid?
The canonical SMILES for (2R)-2-methyl-2-[(2,2,2-trifluoro-1-phenylethylidene)amino]butanoic acid is CC[C@@](C)(/N=C(\c1ccccc1)C(F)(F)F)C(=O)O.
What is the InChIKey of (2R)-2-methyl-2-[(2,2,2-trifluoro-1-phenylethylidene)amino]butanoic acid?
The InChIKey is JOPKZRICUKXPJX-YXHQGMJNSA-N. The full InChI is InChI=1S/C13H14F3NO2/c1-3-12(2,11(18)19)17-10(13(14,15)16)9-7-5-4-6-8-9/h4-8H,3H2,1-2H3,(H,18,19)/b17-10+/t12-/m1/s1.
What are the key properties of (2R)-2-methyl-2-[(2,2,2-trifluoro-1-phenylethylidene)amino]butanoic acid?
(2R)-2-methyl-2-[(2,2,2-trifluoro-1-phenylethylidene)amino]butanoic acid has a molecular weight of 273.25 g/mol, XLogP of 3.29, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-methyl-2-[(2,2,2-trifluoro-1-phenylethylidene)amino]butanoic acid is sourced from PubChem (CID 87795705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).