lithium 3-oxo-3-[3-(trifluoromethyl)anilino]propanoate

C10H7F3LiNO3 — CID 23693664

IUPAClithium 3-oxo-3-[3-(trifluoromethyl)anilino]propanoate
SMILESO=C([O-])CC(=O)Nc1cccc(C(F)(F)F)c1.[Li+]
InChIInChI=1S/C10H8F3NO3.Li/c11-10(12,13)6-2-1-3-7(4-6)14-8(15)5-9(16)17;/h1-4H,5H2,(H,14,15)(H,16,17);/q;+1/p-1
InChIKeyPDTCLFXMCMBCTD-UHFFFAOYSA-M
MW253.10 g/mol
LogP-2.21
Rot. Bonds3

About lithium 3-oxo-3-[3-(trifluoromethyl)anilino]propanoate

lithium 3-oxo-3-[3-(trifluoromethyl)anilino]propanoate (PubChem CID 23693664) has the molecular formula C10H7F3LiNO3 and a molecular weight of 253.10 g/mol. Its IUPAC name is lithium 3-oxo-3-[3-(trifluoromethyl)anilino]propanoate.

Molecular Properties

Compound Namelithium 3-oxo-3-[3-(trifluoromethyl)anilino]propanoate
PubChem CID23693664
Molecular FormulaC10H7F3LiNO3
Molecular Weight253.10 g/mol
Exact Mass253.05
IUPAC Namelithium 3-oxo-3-[3-(trifluoromethyl)anilino]propanoate
SMILESO=C([O-])CC(=O)Nc1cccc(C(F)(F)F)c1.[Li+]
InChIInChI=1S/C10H8F3NO3.Li/c11-10(12,13)6-2-1-3-7(4-6)14-8(15)5-9(16)17;/h1-4H,5H2,(H,14,15)(H,16,17);/q;+1/p-1
InChIKeyPDTCLFXMCMBCTD-UHFFFAOYSA-M
XLogP-2.21
TPSA69.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.10
LogP ≤ 5-2.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

N'-[3-(trifluoromethyl)phenyl]-N-[4-(trifluoromethyl)phenyl]propanediamide
CID 108956063
N,N'-bis[3-(trifluoromethyl)phenyl]hexanediamide
CID 5058568
CID 89006052
CID 89006052
N-(3,4-difluorophenyl)-N'-[3-(trifluoromethyl)phenyl]propanediamide
CID 108956092
3-[3-oxo-3-[3-(trifluoromethyl)anilino]propyl]sulfanyl-N-[3-(trifluoromethyl)phenyl]propanamide
CID 3619896
N-(4-acetylphenyl)-N'-[3-(trifluoromethyl)phenyl]propanediamide
CID 108956065
2-(4-methylphenyl)sulfonyl-N-[3-(trifluoromethyl)phenyl]acetamide
CID 3686927
2-(4-chlorophenyl)-N-[3-(trifluoromethyl)phenyl]acetamide
CID 2666418
6-oxo-N-[3-(trifluoromethyl)phenyl]heptanamide
CID 12857135
2-[4-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]-1,4-diazoniabicyclo[2.2.2]octan-1-yl]-N-[3-(trifluoromethyl)phenyl]acetamide dichloride
CID 21177507
N-[3-(trifluoromethyl)phenyl]hexanamide
CID 4609508
2-[(4-fluorophenyl)sulfonylamino]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 112999443

Frequently Asked Questions

What is the IUPAC name of lithium 3-oxo-3-[3-(trifluoromethyl)anilino]propanoate?
The IUPAC name of lithium 3-oxo-3-[3-(trifluoromethyl)anilino]propanoate (CID 23693664) is lithium 3-oxo-3-[3-(trifluoromethyl)anilino]propanoate.
What is the SMILES notation for lithium 3-oxo-3-[3-(trifluoromethyl)anilino]propanoate?
The canonical SMILES for lithium 3-oxo-3-[3-(trifluoromethyl)anilino]propanoate is O=C([O-])CC(=O)Nc1cccc(C(F)(F)F)c1.[Li+].
What is the InChIKey of lithium 3-oxo-3-[3-(trifluoromethyl)anilino]propanoate?
The InChIKey is PDTCLFXMCMBCTD-UHFFFAOYSA-M. The full InChI is InChI=1S/C10H8F3NO3.Li/c11-10(12,13)6-2-1-3-7(4-6)14-8(15)5-9(16)17;/h1-4H,5H2,(H,14,15)(H,16,17);/q;+1/p-1.
What are the key properties of lithium 3-oxo-3-[3-(trifluoromethyl)anilino]propanoate?
lithium 3-oxo-3-[3-(trifluoromethyl)anilino]propanoate has a molecular weight of 253.10 g/mol, XLogP of -2.21, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for lithium 3-oxo-3-[3-(trifluoromethyl)anilino]propanoate is sourced from PubChem (CID 23693664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).