methyl (E)-2-benzyl-4-chloro-2-[(2,2,2-trifluoroacetyl)amino]but-3-enoate

C14H13ClF3NO3 — CID 10958621

IUPACmethyl (E)-2-benzyl-4-chloro-2-[(2,2,2-trifluoroacetyl)amino]but-3-enoate
SMILESCOC(=O)C(/C=C/Cl)(Cc1ccccc1)NC(=O)C(F)(F)F
InChIInChI=1S/C14H13ClF3NO3/c1-22-12(21)13(7-8-15,19-11(20)14(16,17)18)9-10-5-3-2-4-6-10/h2-8H,9H2,1H3,(H,19,20)/b8-7+
InChIKeyNQYCCPWSZGKLAA-BQYQJAHWSA-N
MW335.71 g/mol
LogP2.57
Rot. Bonds5

About methyl (E)-2-benzyl-4-chloro-2-[(2,2,2-trifluoroacetyl)amino]but-3-enoate

methyl (E)-2-benzyl-4-chloro-2-[(2,2,2-trifluoroacetyl)amino]but-3-enoate (PubChem CID 10958621) has the molecular formula C14H13ClF3NO3 and a molecular weight of 335.71 g/mol. Its IUPAC name is methyl (E)-2-benzyl-4-chloro-2-[(2,2,2-trifluoroacetyl)amino]but-3-enoate.

Molecular Properties

Compound Namemethyl (E)-2-benzyl-4-chloro-2-[(2,2,2-trifluoroacetyl)amino]but-3-enoate
PubChem CID10958621
Molecular FormulaC14H13ClF3NO3
Molecular Weight335.71 g/mol
Exact Mass335.05
IUPAC Namemethyl (E)-2-benzyl-4-chloro-2-[(2,2,2-trifluoroacetyl)amino]but-3-enoate
SMILESCOC(=O)C(/C=C/Cl)(Cc1ccccc1)NC(=O)C(F)(F)F
InChIInChI=1S/C14H13ClF3NO3/c1-22-12(21)13(7-8-15,19-11(20)14(16,17)18)9-10-5-3-2-4-6-10/h2-8H,9H2,1H3,(H,19,20)/b8-7+
InChIKeyNQYCCPWSZGKLAA-BQYQJAHWSA-N
XLogP2.57
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.71
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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methyl 2-benzyl-2-(3-phenylprop-2-ynoylamino)hexa-3,4-dienoate
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dimethyl 2-amino-2-benzylpropanedioate
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methyl 2-amino-2-benzyl-3-phenylpropanoate
CID 10825855
methyl (2S)-2-[[2-benzyl-3-phenyl-2-[(2,2,2-trifluoroacetyl)amino]propanoyl]amino]-3-phenylpropanoate
CID 102060954
3-O-tert-butyl 1-O-methyl (2S)-2-benzyl-2-fluoropropanedioate
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3-O-tert-butyl 1-O-methyl (2R)-2-benzyl-2-fluoropropanedioate
CID 25265203
methyl (2R)-2-methoxy-2-methyl-3-phenylpropanoate
CID 57421207
(2S)-2-benzyl-2-methoxycarbonylbutanoic acid
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methyl (2S)-2-benzyl-2-hydroxy-3-oxobutanoate
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Frequently Asked Questions

What is the IUPAC name of methyl (E)-2-benzyl-4-chloro-2-[(2,2,2-trifluoroacetyl)amino]but-3-enoate?
The IUPAC name of methyl (E)-2-benzyl-4-chloro-2-[(2,2,2-trifluoroacetyl)amino]but-3-enoate (CID 10958621) is methyl (E)-2-benzyl-4-chloro-2-[(2,2,2-trifluoroacetyl)amino]but-3-enoate.
What is the SMILES notation for methyl (E)-2-benzyl-4-chloro-2-[(2,2,2-trifluoroacetyl)amino]but-3-enoate?
The canonical SMILES for methyl (E)-2-benzyl-4-chloro-2-[(2,2,2-trifluoroacetyl)amino]but-3-enoate is COC(=O)C(/C=C/Cl)(Cc1ccccc1)NC(=O)C(F)(F)F.
What is the InChIKey of methyl (E)-2-benzyl-4-chloro-2-[(2,2,2-trifluoroacetyl)amino]but-3-enoate?
The InChIKey is NQYCCPWSZGKLAA-BQYQJAHWSA-N. The full InChI is InChI=1S/C14H13ClF3NO3/c1-22-12(21)13(7-8-15,19-11(20)14(16,17)18)9-10-5-3-2-4-6-10/h2-8H,9H2,1H3,(H,19,20)/b8-7+.
What are the key properties of methyl (E)-2-benzyl-4-chloro-2-[(2,2,2-trifluoroacetyl)amino]but-3-enoate?
methyl (E)-2-benzyl-4-chloro-2-[(2,2,2-trifluoroacetyl)amino]but-3-enoate has a molecular weight of 335.71 g/mol, XLogP of 2.57, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-2-benzyl-4-chloro-2-[(2,2,2-trifluoroacetyl)amino]but-3-enoate is sourced from PubChem (CID 10958621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).