1-O-ethyl 2-O,3-O-dimethyl 1-[[4-(trifluoromethyl)phenyl]methylideneamino]propane-1,2,3-tricarboxylate

C18H20F3NO6 — CID 134999102

IUPAC1-O-ethyl 2-O,3-O-dimethyl 1-[[4-(trifluoromethyl)phenyl]methylideneamino]propane-1,2,3-tricarboxylate
SMILESCCOC(=O)C(/N=C/c1ccc(C(F)(F)F)cc1)C(CC(=O)OC)C(=O)OC
InChIInChI=1S/C18H20F3NO6/c1-4-28-17(25)15(13(16(24)27-3)9-14(23)26-2)22-10-11-5-7-12(8-6-11)18(19,20)21/h5-8,10,13,15H,4,9H2,1-3H3/b22-10+
InChIKeyMPDAZWFJGKGJDO-LSHDLFTRSA-N
MW403.35 g/mol
LogP2.41
Rot. Bonds8

About 1-O-ethyl 2-O,3-O-dimethyl 1-[[4-(trifluoromethyl)phenyl]methylideneamino]propane-1,2,3-tricarboxylate

1-O-ethyl 2-O,3-O-dimethyl 1-[[4-(trifluoromethyl)phenyl]methylideneamino]propane-1,2,3-tricarboxylate (PubChem CID 134999102) has the molecular formula C18H20F3NO6 and a molecular weight of 403.35 g/mol. Its IUPAC name is 1-O-ethyl 2-O,3-O-dimethyl 1-[[4-(trifluoromethyl)phenyl]methylideneamino]propane-1,2,3-tricarboxylate.

Molecular Properties

Compound Name1-O-ethyl 2-O,3-O-dimethyl 1-[[4-(trifluoromethyl)phenyl]methylideneamino]propane-1,2,3-tricarboxylate
PubChem CID134999102
Molecular FormulaC18H20F3NO6
Molecular Weight403.35 g/mol
Exact Mass403.12
IUPAC Name1-O-ethyl 2-O,3-O-dimethyl 1-[[4-(trifluoromethyl)phenyl]methylideneamino]propane-1,2,3-tricarboxylate
SMILESCCOC(=O)C(/N=C/c1ccc(C(F)(F)F)cc1)C(CC(=O)OC)C(=O)OC
InChIInChI=1S/C18H20F3NO6/c1-4-28-17(25)15(13(16(24)27-3)9-14(23)26-2)22-10-11-5-7-12(8-6-11)18(19,20)21/h5-8,10,13,15H,4,9H2,1-3H3/b22-10+
InChIKeyMPDAZWFJGKGJDO-LSHDLFTRSA-N
XLogP2.41
TPSA91.26 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.35
LogP ≤ 52.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

methyl (2S)-2-methyl-3-[(E)-[4-(trifluoromethyl)phenyl]methylideneamino]oxypropanoate
CID 10913234
ethyl (3S)-3-hydroxy-3-[4-(trifluoromethyl)phenyl]propanoate
CID 94425179
ethyl (E)-2-oxo-4-[4-(trifluoromethyl)phenyl]but-3-enoate
CID 46217691
methyl 3-(propylamino)-3-[4-(trifluoromethyl)phenyl]propanoate
CID 65235964
ethyl (3S)-3-amino-2-fluoro-3-[4-(trifluoromethyl)phenyl]propanoate
CID 171245908
methyl 4-amino-3-[4-(trifluoromethyl)phenyl]pentanoate
CID 66098530
N-methoxy-1-[4-(trifluoromethyl)phenyl]methanimine
CID 74057330
N-[[4-(trifluoromethyl)phenyl]methylideneamino]propanamide
CID 174961803
ethyl (E,3E)-5-phenyl-3-[[4-(trifluoromethyl)phenyl]methylidene]pent-4-enoate
CID 101488311
methyl 3-isocyano-3-[4-(trifluoromethyl)phenyl]propanoate
CID 2759911
methyl (3R)-3-amino-3-[2-fluoro-5-(trifluoromethyl)phenyl]propanoate
CID 171249573
methyl (3S)-3-amino-3-[2-hydroxy-5-(trifluoromethyl)phenyl]propanoate
CID 171254727

Frequently Asked Questions

What is the IUPAC name of 1-O-ethyl 2-O,3-O-dimethyl 1-[[4-(trifluoromethyl)phenyl]methylideneamino]propane-1,2,3-tricarboxylate?
The IUPAC name of 1-O-ethyl 2-O,3-O-dimethyl 1-[[4-(trifluoromethyl)phenyl]methylideneamino]propane-1,2,3-tricarboxylate (CID 134999102) is 1-O-ethyl 2-O,3-O-dimethyl 1-[[4-(trifluoromethyl)phenyl]methylideneamino]propane-1,2,3-tricarboxylate.
What is the SMILES notation for 1-O-ethyl 2-O,3-O-dimethyl 1-[[4-(trifluoromethyl)phenyl]methylideneamino]propane-1,2,3-tricarboxylate?
The canonical SMILES for 1-O-ethyl 2-O,3-O-dimethyl 1-[[4-(trifluoromethyl)phenyl]methylideneamino]propane-1,2,3-tricarboxylate is CCOC(=O)C(/N=C/c1ccc(C(F)(F)F)cc1)C(CC(=O)OC)C(=O)OC.
What is the InChIKey of 1-O-ethyl 2-O,3-O-dimethyl 1-[[4-(trifluoromethyl)phenyl]methylideneamino]propane-1,2,3-tricarboxylate?
The InChIKey is MPDAZWFJGKGJDO-LSHDLFTRSA-N. The full InChI is InChI=1S/C18H20F3NO6/c1-4-28-17(25)15(13(16(24)27-3)9-14(23)26-2)22-10-11-5-7-12(8-6-11)18(19,20)21/h5-8,10,13,15H,4,9H2,1-3H3/b22-10+.
What are the key properties of 1-O-ethyl 2-O,3-O-dimethyl 1-[[4-(trifluoromethyl)phenyl]methylideneamino]propane-1,2,3-tricarboxylate?
1-O-ethyl 2-O,3-O-dimethyl 1-[[4-(trifluoromethyl)phenyl]methylideneamino]propane-1,2,3-tricarboxylate has a molecular weight of 403.35 g/mol, XLogP of 2.41, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-ethyl 2-O,3-O-dimethyl 1-[[4-(trifluoromethyl)phenyl]methylideneamino]propane-1,2,3-tricarboxylate is sourced from PubChem (CID 134999102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).