2-[[3,5-bis(trifluoromethyl)phenyl]methylideneamino]-2-ethylbut-3-enoic acid

C15H13F6NO2 — CID 175569102

IUPAC2-[[3,5-bis(trifluoromethyl)phenyl]methylideneamino]-2-ethylbut-3-enoic acid
SMILESC=CC(CC)(/N=C/c1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(=O)O
InChIInChI=1S/C15H13F6NO2/c1-3-13(4-2,12(23)24)22-8-9-5-10(14(16,17)18)7-11(6-9)15(19,20)21/h3,5-8H,1,4H2,2H3,(H,23,24)/b22-8+
InChIKeyZFVJOZCTENTCNB-GZIVZEMBSA-N
MW353.26 g/mol
LogP4.56
Rot. Bonds5

About 2-[[3,5-bis(trifluoromethyl)phenyl]methylideneamino]-2-ethylbut-3-enoic acid

2-[[3,5-bis(trifluoromethyl)phenyl]methylideneamino]-2-ethylbut-3-enoic acid (PubChem CID 175569102) has the molecular formula C15H13F6NO2 and a molecular weight of 353.26 g/mol. Its IUPAC name is 2-[[3,5-bis(trifluoromethyl)phenyl]methylideneamino]-2-ethylbut-3-enoic acid.

Molecular Properties

Compound Name2-[[3,5-bis(trifluoromethyl)phenyl]methylideneamino]-2-ethylbut-3-enoic acid
PubChem CID175569102
Molecular FormulaC15H13F6NO2
Molecular Weight353.26 g/mol
Exact Mass353.09
IUPAC Name2-[[3,5-bis(trifluoromethyl)phenyl]methylideneamino]-2-ethylbut-3-enoic acid
SMILESC=CC(CC)(/N=C/c1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(=O)O
InChIInChI=1S/C15H13F6NO2/c1-3-13(4-2,12(23)24)22-8-9-5-10(14(16,17)18)7-11(6-9)15(19,20)21/h3,5-8H,1,4H2,2H3,(H,23,24)/b22-8+
InChIKeyZFVJOZCTENTCNB-GZIVZEMBSA-N
XLogP4.56
TPSA49.66 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.26
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 2-[[3,5-bis(trifluoromethyl)phenyl]methylideneamino]-2-ethylbut-3-enoic acid?
The IUPAC name of 2-[[3,5-bis(trifluoromethyl)phenyl]methylideneamino]-2-ethylbut-3-enoic acid (CID 175569102) is 2-[[3,5-bis(trifluoromethyl)phenyl]methylideneamino]-2-ethylbut-3-enoic acid.
What is the SMILES notation for 2-[[3,5-bis(trifluoromethyl)phenyl]methylideneamino]-2-ethylbut-3-enoic acid?
The canonical SMILES for 2-[[3,5-bis(trifluoromethyl)phenyl]methylideneamino]-2-ethylbut-3-enoic acid is C=CC(CC)(/N=C/c1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(=O)O.
What is the InChIKey of 2-[[3,5-bis(trifluoromethyl)phenyl]methylideneamino]-2-ethylbut-3-enoic acid?
The InChIKey is ZFVJOZCTENTCNB-GZIVZEMBSA-N. The full InChI is InChI=1S/C15H13F6NO2/c1-3-13(4-2,12(23)24)22-8-9-5-10(14(16,17)18)7-11(6-9)15(19,20)21/h3,5-8H,1,4H2,2H3,(H,23,24)/b22-8+.
What are the key properties of 2-[[3,5-bis(trifluoromethyl)phenyl]methylideneamino]-2-ethylbut-3-enoic acid?
2-[[3,5-bis(trifluoromethyl)phenyl]methylideneamino]-2-ethylbut-3-enoic acid has a molecular weight of 353.26 g/mol, XLogP of 4.56, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3,5-bis(trifluoromethyl)phenyl]methylideneamino]-2-ethylbut-3-enoic acid is sourced from PubChem (CID 175569102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).