(E,2S)-N-tert-butyl-2-hydroxy-4-[4-(trifluoromethyl)phenyl]but-3-enamide

C15H18F3NO2 — CID 138982397

IUPAC(E,2S)-N-tert-butyl-2-hydroxy-4-[4-(trifluoromethyl)phenyl]but-3-enamide
SMILESCC(C)(C)NC(=O)[C@@H](O)/C=C/c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C15H18F3NO2/c1-14(2,3)19-13(21)12(20)9-6-10-4-7-11(8-5-10)15(16,17)18/h4-9,12,20H,1-3H3,(H,19,21)/b9-6+/t12-/m0/s1
InChIKeyYQVPXZQXSHCZLS-LZGFCCKTSA-N
MW301.31 g/mol
LogP2.99
Rot. Bonds3

About (E,2S)-N-tert-butyl-2-hydroxy-4-[4-(trifluoromethyl)phenyl]but-3-enamide

(E,2S)-N-tert-butyl-2-hydroxy-4-[4-(trifluoromethyl)phenyl]but-3-enamide (PubChem CID 138982397) has the molecular formula C15H18F3NO2 and a molecular weight of 301.31 g/mol. Its IUPAC name is (E,2S)-N-tert-butyl-2-hydroxy-4-[4-(trifluoromethyl)phenyl]but-3-enamide.

Molecular Properties

Compound Name(E,2S)-N-tert-butyl-2-hydroxy-4-[4-(trifluoromethyl)phenyl]but-3-enamide
PubChem CID138982397
Molecular FormulaC15H18F3NO2
Molecular Weight301.31 g/mol
Exact Mass301.13
IUPAC Name(E,2S)-N-tert-butyl-2-hydroxy-4-[4-(trifluoromethyl)phenyl]but-3-enamide
SMILESCC(C)(C)NC(=O)[C@@H](O)/C=C/c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C15H18F3NO2/c1-14(2,3)19-13(21)12(20)9-6-10-4-7-11(8-5-10)15(16,17)18/h4-9,12,20H,1-3H3,(H,19,21)/b9-6+/t12-/m0/s1
InChIKeyYQVPXZQXSHCZLS-LZGFCCKTSA-N
XLogP2.99
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.31
LogP ≤ 52.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(E)-N-tert-butyl-2-hydroxy-4-phenylbut-3-enamide
CID 11276349
(E,2S)-N-tert-butyl-4-(2-fluorophenyl)-2-hydroxybut-3-enamide
CID 138982597
(E,2S)-N-tert-butyl-4-(4-fluorophenyl)-2-hydroxybut-3-enamide
CID 138982598
(E,2S)-N-tert-butyl-4-(3-fluorophenyl)-2-hydroxybut-3-enamide
CID 138982786
(E)-N-tert-butyl-2-hydroxy-3-methyl-4-phenylbut-3-enamide
CID 101254347
(E,2S)-N-tert-butyl-2-hydroxy-4-phenylbut-3-enamide
CID 11608331
(E)-2-hydroxy-4-phenyl-N-(2,4,4-trimethylhexan-2-yl)but-3-enamide
CID 135004656
(E,2S)-2-hydroxy-N-methyl-4-phenylbut-3-enamide
CID 138982112
(E,2S)-N-tert-butyl-2-hydroxy-4-(4-methylphenyl)but-3-enamide
CID 138982398
(2S)-2-hydroxy-N-[2-methyl-1-[4-(trifluoromethyl)phenyl]propan-2-yl]propanamide
CID 99828465
(2R)-2-hydroxy-N-[2-methyl-1-[4-(trifluoromethyl)phenyl]propan-2-yl]propanamide
CID 99828466
(E)-4-(4-fluorophenyl)-N-(1-hydroxy-2-methylpropan-2-yl)but-3-enamide
CID 109878516

Frequently Asked Questions

What is the IUPAC name of (E,2S)-N-tert-butyl-2-hydroxy-4-[4-(trifluoromethyl)phenyl]but-3-enamide?
The IUPAC name of (E,2S)-N-tert-butyl-2-hydroxy-4-[4-(trifluoromethyl)phenyl]but-3-enamide (CID 138982397) is (E,2S)-N-tert-butyl-2-hydroxy-4-[4-(trifluoromethyl)phenyl]but-3-enamide.
What is the SMILES notation for (E,2S)-N-tert-butyl-2-hydroxy-4-[4-(trifluoromethyl)phenyl]but-3-enamide?
The canonical SMILES for (E,2S)-N-tert-butyl-2-hydroxy-4-[4-(trifluoromethyl)phenyl]but-3-enamide is CC(C)(C)NC(=O)[C@@H](O)/C=C/c1ccc(C(F)(F)F)cc1.
What is the InChIKey of (E,2S)-N-tert-butyl-2-hydroxy-4-[4-(trifluoromethyl)phenyl]but-3-enamide?
The InChIKey is YQVPXZQXSHCZLS-LZGFCCKTSA-N. The full InChI is InChI=1S/C15H18F3NO2/c1-14(2,3)19-13(21)12(20)9-6-10-4-7-11(8-5-10)15(16,17)18/h4-9,12,20H,1-3H3,(H,19,21)/b9-6+/t12-/m0/s1.
What are the key properties of (E,2S)-N-tert-butyl-2-hydroxy-4-[4-(trifluoromethyl)phenyl]but-3-enamide?
(E,2S)-N-tert-butyl-2-hydroxy-4-[4-(trifluoromethyl)phenyl]but-3-enamide has a molecular weight of 301.31 g/mol, XLogP of 2.99, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E,2S)-N-tert-butyl-2-hydroxy-4-[4-(trifluoromethyl)phenyl]but-3-enamide is sourced from PubChem (CID 138982397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).