(2S)-2-[[3,5-bis(trifluoromethyl)phenyl]methylideneamino]-2-ethenylpentanedioic acid

C16H13F6NO4 — CID 175569135

IUPAC(2S)-2-[[3,5-bis(trifluoromethyl)phenyl]methylideneamino]-2-ethenylpentanedioic acid
SMILESC=C[C@](CCC(=O)O)(/N=C/c1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(=O)O
InChIInChI=1S/C16H13F6NO4/c1-2-14(13(26)27,4-3-12(24)25)23-8-9-5-10(15(17,18)19)7-11(6-9)16(20,21)22/h2,5-8H,1,3-4H2,(H,24,25)(H,26,27)/b23-8+/t14-/m1/s1
InChIKeyFZMLKJGKWLGVQG-VKKHMPROSA-N
MW397.27 g/mol
LogP4.02
Rot. Bonds7

About (2S)-2-[[3,5-bis(trifluoromethyl)phenyl]methylideneamino]-2-ethenylpentanedioic acid

(2S)-2-[[3,5-bis(trifluoromethyl)phenyl]methylideneamino]-2-ethenylpentanedioic acid (PubChem CID 175569135) has the molecular formula C16H13F6NO4 and a molecular weight of 397.27 g/mol. Its IUPAC name is (2S)-2-[[3,5-bis(trifluoromethyl)phenyl]methylideneamino]-2-ethenylpentanedioic acid.

Molecular Properties

Compound Name(2S)-2-[[3,5-bis(trifluoromethyl)phenyl]methylideneamino]-2-ethenylpentanedioic acid
PubChem CID175569135
Molecular FormulaC16H13F6NO4
Molecular Weight397.27 g/mol
Exact Mass397.07
IUPAC Name(2S)-2-[[3,5-bis(trifluoromethyl)phenyl]methylideneamino]-2-ethenylpentanedioic acid
SMILESC=C[C@](CCC(=O)O)(/N=C/c1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(=O)O
InChIInChI=1S/C16H13F6NO4/c1-2-14(13(26)27,4-3-12(24)25)23-8-9-5-10(15(17,18)19)7-11(6-9)16(20,21)22/h2,5-8H,1,3-4H2,(H,24,25)(H,26,27)/b23-8+/t14-/m1/s1
InChIKeyFZMLKJGKWLGVQG-VKKHMPROSA-N
XLogP4.02
TPSA86.96 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.27
LogP ≤ 54.02
H-Bond Donors ≤ 52
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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Related Compounds

Methyl 2-[[3,5-bis(trifluoromethyl)phenyl]methylideneamino]-2-ethylbut-3-enoate
CID 171618117
Methyl 2-[[3,5-bis(trifluoromethyl)phenyl]methylideneamino]-2-ethenylpentanoate
CID 171618118
Methyl 2-[[3,5-bis(trifluoromethyl)phenyl]methylideneamino]-2-ethenyl-4-methylpentanoate
CID 171618136
Dimethyl 2-[[3,5-bis(trifluoromethyl)phenyl]methylideneamino]-2-ethenylpentanedioate
CID 171618156
Dimethyl 2-[[3,5-bis(trifluoromethyl)phenyl]methylideneamino]-2-(bromomethyl)pentanedioate
CID 172228027
3-Fluoro-2-[[3-(trifluoromethyl)phenyl]methylideneamino]butanoic acid
CID 174628568
2-Benzyl-2-[[3,5-bis(trifluoromethyl)phenyl]methylideneamino]but-3-enoic acid
CID 175569093
2-[[3,5-Bis(trifluoromethyl)phenyl]methylideneamino]-2-ethenylpentanoic acid
CID 175569094
2-[[3,5-Bis(trifluoromethyl)phenyl]methylideneamino]-2-ethylbut-3-enoic acid
CID 175569102
2-[[3,5-Bis(trifluoromethyl)phenyl]methylideneamino]-2-ethenylbutanedioic acid
CID 175569106
2-[[3,5-Bis(trifluoromethyl)phenyl]methylideneamino]-2-ethenyl-4-methylpentanoic acid
CID 175569119
(2S)-2-[[3,5-bis(trifluoromethyl)phenyl]methylideneamino]-2-ethenylpentanoic acid
CID 175569122

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[3,5-bis(trifluoromethyl)phenyl]methylideneamino]-2-ethenylpentanedioic acid?
The IUPAC name of (2S)-2-[[3,5-bis(trifluoromethyl)phenyl]methylideneamino]-2-ethenylpentanedioic acid (CID 175569135) is (2S)-2-[[3,5-bis(trifluoromethyl)phenyl]methylideneamino]-2-ethenylpentanedioic acid.
What is the SMILES notation for (2S)-2-[[3,5-bis(trifluoromethyl)phenyl]methylideneamino]-2-ethenylpentanedioic acid?
The canonical SMILES for (2S)-2-[[3,5-bis(trifluoromethyl)phenyl]methylideneamino]-2-ethenylpentanedioic acid is C=C[C@](CCC(=O)O)(/N=C/c1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(=O)O.
What is the InChIKey of (2S)-2-[[3,5-bis(trifluoromethyl)phenyl]methylideneamino]-2-ethenylpentanedioic acid?
The InChIKey is FZMLKJGKWLGVQG-VKKHMPROSA-N. The full InChI is InChI=1S/C16H13F6NO4/c1-2-14(13(26)27,4-3-12(24)25)23-8-9-5-10(15(17,18)19)7-11(6-9)16(20,21)22/h2,5-8H,1,3-4H2,(H,24,25)(H,26,27)/b23-8+/t14-/m1/s1.
What are the key properties of (2S)-2-[[3,5-bis(trifluoromethyl)phenyl]methylideneamino]-2-ethenylpentanedioic acid?
(2S)-2-[[3,5-bis(trifluoromethyl)phenyl]methylideneamino]-2-ethenylpentanedioic acid has a molecular weight of 397.27 g/mol, XLogP of 4.02, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[3,5-bis(trifluoromethyl)phenyl]methylideneamino]-2-ethenylpentanedioic acid is sourced from PubChem (CID 175569135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).