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

C16H15F6NO2 — CID 175569122

IUPAC(2S)-2-[[3,5-bis(trifluoromethyl)phenyl]methylideneamino]-2-ethenylpentanoic acid
SMILESC=C[C@](CCC)(/N=C/c1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(=O)O
InChIInChI=1S/C16H15F6NO2/c1-3-5-14(4-2,13(24)25)23-9-10-6-11(15(17,18)19)8-12(7-10)16(20,21)22/h4,6-9H,2-3,5H2,1H3,(H,24,25)/b23-9+/t14-/m1/s1
InChIKeyULHVEDBNVHHHOR-CCYVPWSASA-N
MW367.29 g/mol
LogP4.95
Rot. Bonds6

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

(2S)-2-[[3,5-bis(trifluoromethyl)phenyl]methylideneamino]-2-ethenylpentanoic acid (PubChem CID 175569122) has the molecular formula C16H15F6NO2 and a molecular weight of 367.29 g/mol. Its IUPAC name is (2S)-2-[[3,5-bis(trifluoromethyl)phenyl]methylideneamino]-2-ethenylpentanoic acid.

Molecular Properties

Compound Name(2S)-2-[[3,5-bis(trifluoromethyl)phenyl]methylideneamino]-2-ethenylpentanoic acid
PubChem CID175569122
Molecular FormulaC16H15F6NO2
Molecular Weight367.29 g/mol
Exact Mass367.10
IUPAC Name(2S)-2-[[3,5-bis(trifluoromethyl)phenyl]methylideneamino]-2-ethenylpentanoic acid
SMILESC=C[C@](CCC)(/N=C/c1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(=O)O
InChIInChI=1S/C16H15F6NO2/c1-3-5-14(4-2,13(24)25)23-9-10-6-11(15(17,18)19)8-12(7-10)16(20,21)22/h4,6-9H,2-3,5H2,1H3,(H,24,25)/b23-9+/t14-/m1/s1
InChIKeyULHVEDBNVHHHOR-CCYVPWSASA-N
XLogP4.95
TPSA49.66 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.29
LogP ≤ 54.95
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 (2S)-2-[[3,5-bis(trifluoromethyl)phenyl]methylideneamino]-2-ethenylpentanoic acid?
The IUPAC name of (2S)-2-[[3,5-bis(trifluoromethyl)phenyl]methylideneamino]-2-ethenylpentanoic acid (CID 175569122) is (2S)-2-[[3,5-bis(trifluoromethyl)phenyl]methylideneamino]-2-ethenylpentanoic acid.
What is the SMILES notation for (2S)-2-[[3,5-bis(trifluoromethyl)phenyl]methylideneamino]-2-ethenylpentanoic acid?
The canonical SMILES for (2S)-2-[[3,5-bis(trifluoromethyl)phenyl]methylideneamino]-2-ethenylpentanoic acid is C=C[C@](CCC)(/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-ethenylpentanoic acid?
The InChIKey is ULHVEDBNVHHHOR-CCYVPWSASA-N. The full InChI is InChI=1S/C16H15F6NO2/c1-3-5-14(4-2,13(24)25)23-9-10-6-11(15(17,18)19)8-12(7-10)16(20,21)22/h4,6-9H,2-3,5H2,1H3,(H,24,25)/b23-9+/t14-/m1/s1.
What are the key properties of (2S)-2-[[3,5-bis(trifluoromethyl)phenyl]methylideneamino]-2-ethenylpentanoic acid?
(2S)-2-[[3,5-bis(trifluoromethyl)phenyl]methylideneamino]-2-ethenylpentanoic acid has a molecular weight of 367.29 g/mol, XLogP of 4.95, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[3,5-bis(trifluoromethyl)phenyl]methylideneamino]-2-ethenylpentanoic acid is sourced from PubChem (CID 175569122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).