methyl 2-[[3,5-bis(trifluoromethyl)phenyl]methylideneamino]-2-cyclohexylbut-3-enoate

C20H21F6NO2 — CID 171618155

IUPACmethyl 2-[[3,5-bis(trifluoromethyl)phenyl]methylideneamino]-2-cyclohexylbut-3-enoate
SMILESC=CC(/N=C/c1cc(C(F)(F)F)cc(C(F)(F)F)c1)(C(=O)OC)C1CCCCC1
InChIInChI=1S/C20H21F6NO2/c1-3-18(17(28)29-2,14-7-5-4-6-8-14)27-12-13-9-15(19(21,22)23)11-16(10-13)20(24,25)26/h3,9-12,14H,1,4-8H2,2H3/b27-12+
InChIKeyBDOFZCUCKHMJQC-KKMKTNMSSA-N
MW421.38 g/mol
LogP5.82
Rot. Bonds5

About methyl 2-[[3,5-bis(trifluoromethyl)phenyl]methylideneamino]-2-cyclohexylbut-3-enoate

methyl 2-[[3,5-bis(trifluoromethyl)phenyl]methylideneamino]-2-cyclohexylbut-3-enoate (PubChem CID 171618155) has the molecular formula C20H21F6NO2 and a molecular weight of 421.38 g/mol. Its IUPAC name is methyl 2-[[3,5-bis(trifluoromethyl)phenyl]methylideneamino]-2-cyclohexylbut-3-enoate.

Molecular Properties

Compound Namemethyl 2-[[3,5-bis(trifluoromethyl)phenyl]methylideneamino]-2-cyclohexylbut-3-enoate
PubChem CID171618155
Molecular FormulaC20H21F6NO2
Molecular Weight421.38 g/mol
Exact Mass421.15
IUPAC Namemethyl 2-[[3,5-bis(trifluoromethyl)phenyl]methylideneamino]-2-cyclohexylbut-3-enoate
SMILESC=CC(/N=C/c1cc(C(F)(F)F)cc(C(F)(F)F)c1)(C(=O)OC)C1CCCCC1
InChIInChI=1S/C20H21F6NO2/c1-3-18(17(28)29-2,14-7-5-4-6-8-14)27-12-13-9-15(19(21,22)23)11-16(10-13)20(24,25)26/h3,9-12,14H,1,4-8H2,2H3/b27-12+
InChIKeyBDOFZCUCKHMJQC-KKMKTNMSSA-N
XLogP5.82
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.38
LogP ≤ 55.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[3,5-bis(trifluoromethyl)phenyl]methylideneamino]-2-cyclohexylbut-3-enoate?
The IUPAC name of methyl 2-[[3,5-bis(trifluoromethyl)phenyl]methylideneamino]-2-cyclohexylbut-3-enoate (CID 171618155) is methyl 2-[[3,5-bis(trifluoromethyl)phenyl]methylideneamino]-2-cyclohexylbut-3-enoate.
What is the SMILES notation for methyl 2-[[3,5-bis(trifluoromethyl)phenyl]methylideneamino]-2-cyclohexylbut-3-enoate?
The canonical SMILES for methyl 2-[[3,5-bis(trifluoromethyl)phenyl]methylideneamino]-2-cyclohexylbut-3-enoate is C=CC(/N=C/c1cc(C(F)(F)F)cc(C(F)(F)F)c1)(C(=O)OC)C1CCCCC1.
What is the InChIKey of methyl 2-[[3,5-bis(trifluoromethyl)phenyl]methylideneamino]-2-cyclohexylbut-3-enoate?
The InChIKey is BDOFZCUCKHMJQC-KKMKTNMSSA-N. The full InChI is InChI=1S/C20H21F6NO2/c1-3-18(17(28)29-2,14-7-5-4-6-8-14)27-12-13-9-15(19(21,22)23)11-16(10-13)20(24,25)26/h3,9-12,14H,1,4-8H2,2H3/b27-12+.
What are the key properties of methyl 2-[[3,5-bis(trifluoromethyl)phenyl]methylideneamino]-2-cyclohexylbut-3-enoate?
methyl 2-[[3,5-bis(trifluoromethyl)phenyl]methylideneamino]-2-cyclohexylbut-3-enoate has a molecular weight of 421.38 g/mol, XLogP of 5.82, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[3,5-bis(trifluoromethyl)phenyl]methylideneamino]-2-cyclohexylbut-3-enoate is sourced from PubChem (CID 171618155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).