ethyl 2-[[5,5-dimethyl-3-[4-(trifluoromethoxy)anilino]cyclohex-2-en-1-ylidene]amino]acetate

C19H23F3N2O3 — CID 166462730

IUPACethyl 2-[[5,5-dimethyl-3-[4-(trifluoromethoxy)anilino]cyclohex-2-en-1-ylidene]amino]acetate
SMILESCCOC(=O)C/N=C1/C=C(Nc2ccc(OC(F)(F)F)cc2)CC(C)(C)C1
InChIInChI=1S/C19H23F3N2O3/c1-4-26-17(25)12-23-14-9-15(11-18(2,3)10-14)24-13-5-7-16(8-6-13)27-19(20,21)22/h5-9,24H,4,10-12H2,1-3H3/b23-14-
InChIKeyCTDJAHKRJSTGPC-UCQKPKSFSA-N
MW384.40 g/mol
LogP4.71
Rot. Bonds6

About ethyl 2-[[5,5-dimethyl-3-[4-(trifluoromethoxy)anilino]cyclohex-2-en-1-ylidene]amino]acetate

ethyl 2-[[5,5-dimethyl-3-[4-(trifluoromethoxy)anilino]cyclohex-2-en-1-ylidene]amino]acetate (PubChem CID 166462730) has the molecular formula C19H23F3N2O3 and a molecular weight of 384.40 g/mol. Its IUPAC name is ethyl 2-[[5,5-dimethyl-3-[4-(trifluoromethoxy)anilino]cyclohex-2-en-1-ylidene]amino]acetate.

Molecular Properties

Compound Nameethyl 2-[[5,5-dimethyl-3-[4-(trifluoromethoxy)anilino]cyclohex-2-en-1-ylidene]amino]acetate
PubChem CID166462730
Molecular FormulaC19H23F3N2O3
Molecular Weight384.40 g/mol
Exact Mass384.17
IUPAC Nameethyl 2-[[5,5-dimethyl-3-[4-(trifluoromethoxy)anilino]cyclohex-2-en-1-ylidene]amino]acetate
SMILESCCOC(=O)C/N=C1/C=C(Nc2ccc(OC(F)(F)F)cc2)CC(C)(C)C1
InChIInChI=1S/C19H23F3N2O3/c1-4-26-17(25)12-23-14-9-15(11-18(2,3)10-14)24-13-5-7-16(8-6-13)27-19(20,21)22/h5-9,24H,4,10-12H2,1-3H3/b23-14-
InChIKeyCTDJAHKRJSTGPC-UCQKPKSFSA-N
XLogP4.71
TPSA59.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.40
LogP ≤ 54.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[5,5-dimethyl-3-[4-(trifluoromethoxy)anilino]cyclohex-2-en-1-ylidene]amino]acetate?
The IUPAC name of ethyl 2-[[5,5-dimethyl-3-[4-(trifluoromethoxy)anilino]cyclohex-2-en-1-ylidene]amino]acetate (CID 166462730) is ethyl 2-[[5,5-dimethyl-3-[4-(trifluoromethoxy)anilino]cyclohex-2-en-1-ylidene]amino]acetate.
What is the SMILES notation for ethyl 2-[[5,5-dimethyl-3-[4-(trifluoromethoxy)anilino]cyclohex-2-en-1-ylidene]amino]acetate?
The canonical SMILES for ethyl 2-[[5,5-dimethyl-3-[4-(trifluoromethoxy)anilino]cyclohex-2-en-1-ylidene]amino]acetate is CCOC(=O)C/N=C1/C=C(Nc2ccc(OC(F)(F)F)cc2)CC(C)(C)C1.
What is the InChIKey of ethyl 2-[[5,5-dimethyl-3-[4-(trifluoromethoxy)anilino]cyclohex-2-en-1-ylidene]amino]acetate?
The InChIKey is CTDJAHKRJSTGPC-UCQKPKSFSA-N. The full InChI is InChI=1S/C19H23F3N2O3/c1-4-26-17(25)12-23-14-9-15(11-18(2,3)10-14)24-13-5-7-16(8-6-13)27-19(20,21)22/h5-9,24H,4,10-12H2,1-3H3/b23-14-.
What are the key properties of ethyl 2-[[5,5-dimethyl-3-[4-(trifluoromethoxy)anilino]cyclohex-2-en-1-ylidene]amino]acetate?
ethyl 2-[[5,5-dimethyl-3-[4-(trifluoromethoxy)anilino]cyclohex-2-en-1-ylidene]amino]acetate has a molecular weight of 384.40 g/mol, XLogP of 4.71, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[5,5-dimethyl-3-[4-(trifluoromethoxy)anilino]cyclohex-2-en-1-ylidene]amino]acetate is sourced from PubChem (CID 166462730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).