ethyl (3R)-4,4,4-trifluoro-3-(1-phenylethylideneamino)butanoate

C14H16F3NO2 — CID 10732018

IUPACethyl (3R)-4,4,4-trifluoro-3-(1-phenylethylideneamino)butanoate
SMILESCCOC(=O)C[C@@H](/N=C(\C)c1ccccc1)C(F)(F)F
InChIInChI=1S/C14H16F3NO2/c1-3-20-13(19)9-12(14(15,16)17)18-10(2)11-7-5-4-6-8-11/h4-8,12H,3,9H2,1-2H3/b18-10+/t12-/m1/s1
InChIKeyYSRVRWBGJUDKDU-SGEFVQMOSA-N
MW287.28 g/mol
LogP3.38
Rot. Bonds5

About ethyl (3R)-4,4,4-trifluoro-3-(1-phenylethylideneamino)butanoate

ethyl (3R)-4,4,4-trifluoro-3-(1-phenylethylideneamino)butanoate (PubChem CID 10732018) has the molecular formula C14H16F3NO2 and a molecular weight of 287.28 g/mol. Its IUPAC name is ethyl (3R)-4,4,4-trifluoro-3-(1-phenylethylideneamino)butanoate.

Molecular Properties

Compound Nameethyl (3R)-4,4,4-trifluoro-3-(1-phenylethylideneamino)butanoate
PubChem CID10732018
Molecular FormulaC14H16F3NO2
Molecular Weight287.28 g/mol
Exact Mass287.11
IUPAC Nameethyl (3R)-4,4,4-trifluoro-3-(1-phenylethylideneamino)butanoate
SMILESCCOC(=O)C[C@@H](/N=C(\C)c1ccccc1)C(F)(F)F
InChIInChI=1S/C14H16F3NO2/c1-3-20-13(19)9-12(14(15,16)17)18-10(2)11-7-5-4-6-8-11/h4-8,12H,3,9H2,1-2H3/b18-10+/t12-/m1/s1
InChIKeyYSRVRWBGJUDKDU-SGEFVQMOSA-N
XLogP3.38
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.28
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Ethyl 2-[(diphenylmethylene)amino]-4-pentenoate
CID 10470478
propan-2-yl (3R)-4,4,4-trifluoro-3-(1-phenylethylideneamino)butanoate
CID 10733036
ethyl (3R)-4,4,5,5,6,6,6-heptafluoro-3-(1-phenylethylideneamino)hexanoate
CID 10738948
ethyl 3-[[2,2,2-trifluoro-1-[(E)-5-phenylpent-2-enoxy]ethylidene]amino]propanoate
CID 25018193
Ethyl 3-(benzylideneamino)-4,4,4-trifluoro-2-methylbutanoate
CID 85214610
Ethyl 2-(benzylideneamino)-3,3,3-trifluoropropanoate
CID 85839968
ethyl (3R)-3-(benzylideneamino)-4,4,4-trifluorobutanoate
CID 134857525
Ethyl 3-benzylimino-4,4,4-trifluorobutanoate
CID 134857597
(4R)-5,5,5-trifluoro-4-(1-phenylethylideneamino)-1-propan-2-yloxypentan-2-one
CID 134870382
propan-2-yl (3R)-4,4,5,5,6,6,6-heptafluoro-3-(1-phenylethylideneamino)hexanoate
CID 134870657
1-Methyl 6-(2,2,3,3,4,4,5,5-octafluoropentyl) 3-((diphenylmethylene)amino)hexanedioate
CID 164888081
Ethyl 3-cyclopropylimino-2,2-difluoro-3-phenylpropanoate
CID 177849750

Frequently Asked Questions

What is the IUPAC name of ethyl (3R)-4,4,4-trifluoro-3-(1-phenylethylideneamino)butanoate?
The IUPAC name of ethyl (3R)-4,4,4-trifluoro-3-(1-phenylethylideneamino)butanoate (CID 10732018) is ethyl (3R)-4,4,4-trifluoro-3-(1-phenylethylideneamino)butanoate.
What is the SMILES notation for ethyl (3R)-4,4,4-trifluoro-3-(1-phenylethylideneamino)butanoate?
The canonical SMILES for ethyl (3R)-4,4,4-trifluoro-3-(1-phenylethylideneamino)butanoate is CCOC(=O)C[C@@H](/N=C(\C)c1ccccc1)C(F)(F)F.
What is the InChIKey of ethyl (3R)-4,4,4-trifluoro-3-(1-phenylethylideneamino)butanoate?
The InChIKey is YSRVRWBGJUDKDU-SGEFVQMOSA-N. The full InChI is InChI=1S/C14H16F3NO2/c1-3-20-13(19)9-12(14(15,16)17)18-10(2)11-7-5-4-6-8-11/h4-8,12H,3,9H2,1-2H3/b18-10+/t12-/m1/s1.
What are the key properties of ethyl (3R)-4,4,4-trifluoro-3-(1-phenylethylideneamino)butanoate?
ethyl (3R)-4,4,4-trifluoro-3-(1-phenylethylideneamino)butanoate has a molecular weight of 287.28 g/mol, XLogP of 3.38, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3R)-4,4,4-trifluoro-3-(1-phenylethylideneamino)butanoate is sourced from PubChem (CID 10732018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).