3-methylbutyl (2E)-2-[3-[3,5-bis(trifluoromethyl)phenyl]cyclohex-2-en-1-ylidene]-2-cyanoacetate

C22H21F6NO2 — CID 176876236

IUPAC3-methylbutyl (2E)-2-[3-[3,5-bis(trifluoromethyl)phenyl]cyclohex-2-en-1-ylidene]-2-cyanoacetate
SMILESCC(C)CCOC(=O)/C(C#N)=C1/C=C(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)CCC1
InChIInChI=1S/C22H21F6NO2/c1-13(2)6-7-31-20(30)19(12-29)15-5-3-4-14(8-15)16-9-17(21(23,24)25)11-18(10-16)22(26,27)28/h8-11,13H,3-7H2,1-2H3/b19-15+
InChIKeyFSAGCCDTXZSPGF-XDJHFCHBSA-N
MW445.40 g/mol
LogP6.70
Rot. Bonds5

About 3-methylbutyl (2E)-2-[3-[3,5-bis(trifluoromethyl)phenyl]cyclohex-2-en-1-ylidene]-2-cyanoacetate

3-methylbutyl (2E)-2-[3-[3,5-bis(trifluoromethyl)phenyl]cyclohex-2-en-1-ylidene]-2-cyanoacetate (PubChem CID 176876236) has the molecular formula C22H21F6NO2 and a molecular weight of 445.40 g/mol. Its IUPAC name is 3-methylbutyl (2E)-2-[3-[3,5-bis(trifluoromethyl)phenyl]cyclohex-2-en-1-ylidene]-2-cyanoacetate.

Molecular Properties

Compound Name3-methylbutyl (2E)-2-[3-[3,5-bis(trifluoromethyl)phenyl]cyclohex-2-en-1-ylidene]-2-cyanoacetate
PubChem CID176876236
Molecular FormulaC22H21F6NO2
Molecular Weight445.40 g/mol
Exact Mass445.15
IUPAC Name3-methylbutyl (2E)-2-[3-[3,5-bis(trifluoromethyl)phenyl]cyclohex-2-en-1-ylidene]-2-cyanoacetate
SMILESCC(C)CCOC(=O)/C(C#N)=C1/C=C(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)CCC1
InChIInChI=1S/C22H21F6NO2/c1-13(2)6-7-31-20(30)19(12-29)15-5-3-4-14(8-15)16-9-17(21(23,24)25)11-18(10-16)22(26,27)28/h8-11,13H,3-7H2,1-2H3/b19-15+
InChIKeyFSAGCCDTXZSPGF-XDJHFCHBSA-N
XLogP6.70
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.40
LogP ≤ 56.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-methylbutyl (2E)-2-[3-[3,5-bis(trifluoromethyl)phenyl]cyclohex-2-en-1-ylidene]-2-cyanoacetate?
The IUPAC name of 3-methylbutyl (2E)-2-[3-[3,5-bis(trifluoromethyl)phenyl]cyclohex-2-en-1-ylidene]-2-cyanoacetate (CID 176876236) is 3-methylbutyl (2E)-2-[3-[3,5-bis(trifluoromethyl)phenyl]cyclohex-2-en-1-ylidene]-2-cyanoacetate.
What is the SMILES notation for 3-methylbutyl (2E)-2-[3-[3,5-bis(trifluoromethyl)phenyl]cyclohex-2-en-1-ylidene]-2-cyanoacetate?
The canonical SMILES for 3-methylbutyl (2E)-2-[3-[3,5-bis(trifluoromethyl)phenyl]cyclohex-2-en-1-ylidene]-2-cyanoacetate is CC(C)CCOC(=O)/C(C#N)=C1/C=C(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)CCC1.
What is the InChIKey of 3-methylbutyl (2E)-2-[3-[3,5-bis(trifluoromethyl)phenyl]cyclohex-2-en-1-ylidene]-2-cyanoacetate?
The InChIKey is FSAGCCDTXZSPGF-XDJHFCHBSA-N. The full InChI is InChI=1S/C22H21F6NO2/c1-13(2)6-7-31-20(30)19(12-29)15-5-3-4-14(8-15)16-9-17(21(23,24)25)11-18(10-16)22(26,27)28/h8-11,13H,3-7H2,1-2H3/b19-15+.
What are the key properties of 3-methylbutyl (2E)-2-[3-[3,5-bis(trifluoromethyl)phenyl]cyclohex-2-en-1-ylidene]-2-cyanoacetate?
3-methylbutyl (2E)-2-[3-[3,5-bis(trifluoromethyl)phenyl]cyclohex-2-en-1-ylidene]-2-cyanoacetate has a molecular weight of 445.40 g/mol, XLogP of 6.70, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylbutyl (2E)-2-[3-[3,5-bis(trifluoromethyl)phenyl]cyclohex-2-en-1-ylidene]-2-cyanoacetate is sourced from PubChem (CID 176876236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).