2-[[3,5-bis(trifluoromethyl)phenyl]methylideneamino]-2-ethenyl-4-methylpentanoic acid

C17H17F6NO2 — CID 175569119

IUPAC2-[[3,5-bis(trifluoromethyl)phenyl]methylideneamino]-2-ethenyl-4-methylpentanoic acid
SMILESC=CC(CC(C)C)(/N=C/c1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(=O)O
InChIInChI=1S/C17H17F6NO2/c1-4-15(14(25)26,8-10(2)3)24-9-11-5-12(16(18,19)20)7-13(6-11)17(21,22)23/h4-7,9-10H,1,8H2,2-3H3,(H,25,26)/b24-9+
InChIKeyBEPFSLMVKAMRHU-PGGKNCGUSA-N
MW381.32 g/mol
LogP5.20
Rot. Bonds6

About 2-[[3,5-bis(trifluoromethyl)phenyl]methylideneamino]-2-ethenyl-4-methylpentanoic acid

2-[[3,5-bis(trifluoromethyl)phenyl]methylideneamino]-2-ethenyl-4-methylpentanoic acid (PubChem CID 175569119) has the molecular formula C17H17F6NO2 and a molecular weight of 381.32 g/mol. Its IUPAC name is 2-[[3,5-bis(trifluoromethyl)phenyl]methylideneamino]-2-ethenyl-4-methylpentanoic acid.

Molecular Properties

Compound Name2-[[3,5-bis(trifluoromethyl)phenyl]methylideneamino]-2-ethenyl-4-methylpentanoic acid
PubChem CID175569119
Molecular FormulaC17H17F6NO2
Molecular Weight381.32 g/mol
Exact Mass381.12
IUPAC Name2-[[3,5-bis(trifluoromethyl)phenyl]methylideneamino]-2-ethenyl-4-methylpentanoic acid
SMILESC=CC(CC(C)C)(/N=C/c1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(=O)O
InChIInChI=1S/C17H17F6NO2/c1-4-15(14(25)26,8-10(2)3)24-9-11-5-12(16(18,19)20)7-13(6-11)17(21,22)23/h4-7,9-10H,1,8H2,2-3H3,(H,25,26)/b24-9+
InChIKeyBEPFSLMVKAMRHU-PGGKNCGUSA-N
XLogP5.20
TPSA49.66 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500381.32
LogP ≤ 55.20
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-ethenyl-4-methylpentanoic acid?
The IUPAC name of 2-[[3,5-bis(trifluoromethyl)phenyl]methylideneamino]-2-ethenyl-4-methylpentanoic acid (CID 175569119) is 2-[[3,5-bis(trifluoromethyl)phenyl]methylideneamino]-2-ethenyl-4-methylpentanoic acid.
What is the SMILES notation for 2-[[3,5-bis(trifluoromethyl)phenyl]methylideneamino]-2-ethenyl-4-methylpentanoic acid?
The canonical SMILES for 2-[[3,5-bis(trifluoromethyl)phenyl]methylideneamino]-2-ethenyl-4-methylpentanoic acid is C=CC(CC(C)C)(/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-ethenyl-4-methylpentanoic acid?
The InChIKey is BEPFSLMVKAMRHU-PGGKNCGUSA-N. The full InChI is InChI=1S/C17H17F6NO2/c1-4-15(14(25)26,8-10(2)3)24-9-11-5-12(16(18,19)20)7-13(6-11)17(21,22)23/h4-7,9-10H,1,8H2,2-3H3,(H,25,26)/b24-9+.
What are the key properties of 2-[[3,5-bis(trifluoromethyl)phenyl]methylideneamino]-2-ethenyl-4-methylpentanoic acid?
2-[[3,5-bis(trifluoromethyl)phenyl]methylideneamino]-2-ethenyl-4-methylpentanoic acid has a molecular weight of 381.32 g/mol, XLogP of 5.20, 6 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-ethenyl-4-methylpentanoic acid is sourced from PubChem (CID 175569119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).