methyl 6,6,6-trifluoro-2-phenylmethoxycarbonyliminohexanoate

C15H16F3NO4 — CID 91121756

IUPACmethyl 6,6,6-trifluoro-2-phenylmethoxycarbonyliminohexanoate
SMILESCOC(=O)C(CCCC(F)(F)F)=NC(=O)OCc1ccccc1
InChIInChI=1S/C15H16F3NO4/c1-22-13(20)12(8-5-9-15(16,17)18)19-14(21)23-10-11-6-3-2-4-7-11/h2-4,6-7H,5,8-10H2,1H3
InChIKeyPKWFXSDTTKBOIR-UHFFFAOYSA-N
MW331.29 g/mol
LogP3.67
Rot. Bonds6

About methyl 6,6,6-trifluoro-2-phenylmethoxycarbonyliminohexanoate

methyl 6,6,6-trifluoro-2-phenylmethoxycarbonyliminohexanoate (PubChem CID 91121756) has the molecular formula C15H16F3NO4 and a molecular weight of 331.29 g/mol. Its IUPAC name is methyl 6,6,6-trifluoro-2-phenylmethoxycarbonyliminohexanoate.

Molecular Properties

Compound Namemethyl 6,6,6-trifluoro-2-phenylmethoxycarbonyliminohexanoate
PubChem CID91121756
Molecular FormulaC15H16F3NO4
Molecular Weight331.29 g/mol
Exact Mass331.10
IUPAC Namemethyl 6,6,6-trifluoro-2-phenylmethoxycarbonyliminohexanoate
SMILESCOC(=O)C(CCCC(F)(F)F)=NC(=O)OCc1ccccc1
InChIInChI=1S/C15H16F3NO4/c1-22-13(20)12(8-5-9-15(16,17)18)19-14(21)23-10-11-6-3-2-4-7-11/h2-4,6-7H,5,8-10H2,1H3
InChIKeyPKWFXSDTTKBOIR-UHFFFAOYSA-N
XLogP3.67
TPSA64.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.29
LogP ≤ 53.67
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
N-phenylmethoxycarbonyltrifluoromethylketenimine
CID 129810430
[2-(2,2,2-Trifluoroacetyl)iminocyclohexyl] benzoate
CID 134843169
methyl (4E)-5,5-difluoro-2-methylidene-4-(phenylmethoxycarbonylhydrazinylidene)pentanoate
CID 178252145
methyl (4E)-5,5,5-trifluoro-2-methylidene-4-(phenylmethoxycarbonylhydrazinylidene)pentanoate
CID 178252147
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 (2S)-5-methyl-3,4-dihydro-2H-pyrrole-2-carboxylate;2,2,2-trifluoroacetic acid
CID 20737815
Benzyl 4,4,4-trifluoro-2-methyl-3-methyliminobutanoate
CID 54254047

Frequently Asked Questions

What is the IUPAC name of methyl 6,6,6-trifluoro-2-phenylmethoxycarbonyliminohexanoate?
The IUPAC name of methyl 6,6,6-trifluoro-2-phenylmethoxycarbonyliminohexanoate (CID 91121756) is methyl 6,6,6-trifluoro-2-phenylmethoxycarbonyliminohexanoate.
What is the SMILES notation for methyl 6,6,6-trifluoro-2-phenylmethoxycarbonyliminohexanoate?
The canonical SMILES for methyl 6,6,6-trifluoro-2-phenylmethoxycarbonyliminohexanoate is COC(=O)C(CCCC(F)(F)F)=NC(=O)OCc1ccccc1.
What is the InChIKey of methyl 6,6,6-trifluoro-2-phenylmethoxycarbonyliminohexanoate?
The InChIKey is PKWFXSDTTKBOIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16F3NO4/c1-22-13(20)12(8-5-9-15(16,17)18)19-14(21)23-10-11-6-3-2-4-7-11/h2-4,6-7H,5,8-10H2,1H3.
What are the key properties of methyl 6,6,6-trifluoro-2-phenylmethoxycarbonyliminohexanoate?
methyl 6,6,6-trifluoro-2-phenylmethoxycarbonyliminohexanoate has a molecular weight of 331.29 g/mol, XLogP of 3.67, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6,6,6-trifluoro-2-phenylmethoxycarbonyliminohexanoate is sourced from PubChem (CID 91121756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).