ethyl 1-[3-formyl-5-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]-4-methylpiperidine-4-carboxylate

C17H22F3NO3 — CID 163945904

IUPACethyl 1-[3-formyl-5-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]-4-methylpiperidine-4-carboxylate
SMILESCCOC(=O)C1(C)CCN(C2=CC(C=O)CC(C(F)(F)F)=C2)CC1
InChIInChI=1S/C17H22F3NO3/c1-3-24-15(23)16(2)4-6-21(7-5-16)14-9-12(11-22)8-13(10-14)17(18,19)20/h9-12H,3-8H2,1-2H3
InChIKeyRVAPNWKCQTVWKF-UHFFFAOYSA-N
MW345.36 g/mol
LogP3.24
Rot. Bonds4

About ethyl 1-[3-formyl-5-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]-4-methylpiperidine-4-carboxylate

ethyl 1-[3-formyl-5-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]-4-methylpiperidine-4-carboxylate (PubChem CID 163945904) has the molecular formula C17H22F3NO3 and a molecular weight of 345.36 g/mol. Its IUPAC name is ethyl 1-[3-formyl-5-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]-4-methylpiperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[3-formyl-5-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]-4-methylpiperidine-4-carboxylate
PubChem CID163945904
Molecular FormulaC17H22F3NO3
Molecular Weight345.36 g/mol
Exact Mass345.16
IUPAC Nameethyl 1-[3-formyl-5-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]-4-methylpiperidine-4-carboxylate
SMILESCCOC(=O)C1(C)CCN(C2=CC(C=O)CC(C(F)(F)F)=C2)CC1
InChIInChI=1S/C17H22F3NO3/c1-3-24-15(23)16(2)4-6-21(7-5-16)14-9-12(11-22)8-13(10-14)17(18,19)20/h9-12H,3-8H2,1-2H3
InChIKeyRVAPNWKCQTVWKF-UHFFFAOYSA-N
XLogP3.24
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.36
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-[3-formyl-5-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]-4-methylpiperidine-4-carboxylate?
The IUPAC name of ethyl 1-[3-formyl-5-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]-4-methylpiperidine-4-carboxylate (CID 163945904) is ethyl 1-[3-formyl-5-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]-4-methylpiperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[3-formyl-5-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]-4-methylpiperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[3-formyl-5-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]-4-methylpiperidine-4-carboxylate is CCOC(=O)C1(C)CCN(C2=CC(C=O)CC(C(F)(F)F)=C2)CC1.
What is the InChIKey of ethyl 1-[3-formyl-5-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]-4-methylpiperidine-4-carboxylate?
The InChIKey is RVAPNWKCQTVWKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22F3NO3/c1-3-24-15(23)16(2)4-6-21(7-5-16)14-9-12(11-22)8-13(10-14)17(18,19)20/h9-12H,3-8H2,1-2H3.
What are the key properties of ethyl 1-[3-formyl-5-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]-4-methylpiperidine-4-carboxylate?
ethyl 1-[3-formyl-5-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]-4-methylpiperidine-4-carboxylate has a molecular weight of 345.36 g/mol, XLogP of 3.24, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[3-formyl-5-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]-4-methylpiperidine-4-carboxylate is sourced from PubChem (CID 163945904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).