ethyl 3-(2,2,2-trifluoro-1-phenylethoxy)carbonyliminobutanoate

C15H16F3NO4 — CID 57300979

IUPACethyl 3-(2,2,2-trifluoro-1-phenylethoxy)carbonyliminobutanoate
SMILESCCOC(=O)CC(C)=NC(=O)OC(c1ccccc1)C(F)(F)F
InChIInChI=1S/C15H16F3NO4/c1-3-22-12(20)9-10(2)19-14(21)23-13(15(16,17)18)11-7-5-4-6-8-11/h4-8,13H,3,9H2,1-2H3
InChIKeyDWYCCPHISBSSLK-UHFFFAOYSA-N
MW331.29 g/mol
LogP3.84
Rot. Bonds5

About ethyl 3-(2,2,2-trifluoro-1-phenylethoxy)carbonyliminobutanoate

ethyl 3-(2,2,2-trifluoro-1-phenylethoxy)carbonyliminobutanoate (PubChem CID 57300979) has the molecular formula C15H16F3NO4 and a molecular weight of 331.29 g/mol. Its IUPAC name is ethyl 3-(2,2,2-trifluoro-1-phenylethoxy)carbonyliminobutanoate.

Molecular Properties

Compound Nameethyl 3-(2,2,2-trifluoro-1-phenylethoxy)carbonyliminobutanoate
PubChem CID57300979
Molecular FormulaC15H16F3NO4
Molecular Weight331.29 g/mol
Exact Mass331.10
IUPAC Nameethyl 3-(2,2,2-trifluoro-1-phenylethoxy)carbonyliminobutanoate
SMILESCCOC(=O)CC(C)=NC(=O)OC(c1ccccc1)C(F)(F)F
InChIInChI=1S/C15H16F3NO4/c1-3-22-12(20)9-10(2)19-14(21)23-13(15(16,17)18)11-7-5-4-6-8-11/h4-8,13H,3,9H2,1-2H3
InChIKeyDWYCCPHISBSSLK-UHFFFAOYSA-N
XLogP3.84
TPSA64.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.29
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl (2E)-3,3,3-trifluoro-2-phenylmethoxycarbonyliminopropanoate
CID 5706450
Benzyl (1,1,1,3,3,3-hexafluoropropan-2-ylidene)carbamate
CID 2756662
Benzyl 3-[5-(fluoromethyl)-4,5-dihydro-1,3-oxazol-2-yl]propanoate
CID 162418646
Ethyl 2-{[(benzyloxy)carbonyl]imino}-3,3,3-trifluoropropanoate
CID 2758803
Methyl 3,3,3-trifluoro-2-phenylmethoxycarbonyliminopropanoate
CID 2759809
Methyl 2-benzyloxycarbonylimino-3,3,3-trifluoropropionate
CID 6197807
ethyl (2Z)-3,3,3-trifluoro-2-phenylmethoxycarbonyliminopropanoate
CID 6387543
Benzyl 4,4,4-trifluoro-2-methyl-3-methyliminobutanoate
CID 54254047
ethyl N-ethoxycarbonyl-2,6-difluorobenzenecarboximidate
CID 54336216
[4-(Trifluoromethyl)phenyl]methyl 3-iminobutanoate
CID 54523324
Ethyl 3-[[3-(trifluoromethylsulfanyl)phenyl]methoxycarbonylimino]butanoate
CID 57261281
Ethyl 3-[[3-(trifluoromethyl)phenyl]methoxycarbonylimino]butanoate
CID 57304810

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(2,2,2-trifluoro-1-phenylethoxy)carbonyliminobutanoate?
The IUPAC name of ethyl 3-(2,2,2-trifluoro-1-phenylethoxy)carbonyliminobutanoate (CID 57300979) is ethyl 3-(2,2,2-trifluoro-1-phenylethoxy)carbonyliminobutanoate.
What is the SMILES notation for ethyl 3-(2,2,2-trifluoro-1-phenylethoxy)carbonyliminobutanoate?
The canonical SMILES for ethyl 3-(2,2,2-trifluoro-1-phenylethoxy)carbonyliminobutanoate is CCOC(=O)CC(C)=NC(=O)OC(c1ccccc1)C(F)(F)F.
What is the InChIKey of ethyl 3-(2,2,2-trifluoro-1-phenylethoxy)carbonyliminobutanoate?
The InChIKey is DWYCCPHISBSSLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16F3NO4/c1-3-22-12(20)9-10(2)19-14(21)23-13(15(16,17)18)11-7-5-4-6-8-11/h4-8,13H,3,9H2,1-2H3.
What are the key properties of ethyl 3-(2,2,2-trifluoro-1-phenylethoxy)carbonyliminobutanoate?
ethyl 3-(2,2,2-trifluoro-1-phenylethoxy)carbonyliminobutanoate has a molecular weight of 331.29 g/mol, XLogP of 3.84, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(2,2,2-trifluoro-1-phenylethoxy)carbonyliminobutanoate is sourced from PubChem (CID 57300979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).