2-(methylideneamino)-4-[2-[4-(trifluoromethyl)phenyl]ethyl]benzoic acid

C17H14F3NO2 — CID 163536086

IUPAC2-(methylideneamino)-4-[2-[4-(trifluoromethyl)phenyl]ethyl]benzoic acid
SMILESC=Nc1cc(CCc2ccc(C(F)(F)F)cc2)ccc1C(=O)O
InChIInChI=1S/C17H14F3NO2/c1-21-15-10-12(6-9-14(15)16(22)23)3-2-11-4-7-13(8-5-11)17(18,19)20/h4-10H,1-3H2,(H,22,23)
InChIKeyDXBZDCVSRJVMTJ-UHFFFAOYSA-N
MW321.30 g/mol
LogP4.52
Rot. Bonds5

About 2-(methylideneamino)-4-[2-[4-(trifluoromethyl)phenyl]ethyl]benzoic acid

2-(methylideneamino)-4-[2-[4-(trifluoromethyl)phenyl]ethyl]benzoic acid (PubChem CID 163536086) has the molecular formula C17H14F3NO2 and a molecular weight of 321.30 g/mol. Its IUPAC name is 2-(methylideneamino)-4-[2-[4-(trifluoromethyl)phenyl]ethyl]benzoic acid.

Molecular Properties

Compound Name2-(methylideneamino)-4-[2-[4-(trifluoromethyl)phenyl]ethyl]benzoic acid
PubChem CID163536086
Molecular FormulaC17H14F3NO2
Molecular Weight321.30 g/mol
Exact Mass321.10
IUPAC Name2-(methylideneamino)-4-[2-[4-(trifluoromethyl)phenyl]ethyl]benzoic acid
SMILESC=Nc1cc(CCc2ccc(C(F)(F)F)cc2)ccc1C(=O)O
InChIInChI=1S/C17H14F3NO2/c1-21-15-10-12(6-9-14(15)16(22)23)3-2-11-4-7-13(8-5-11)17(18,19)20/h4-10H,1-3H2,(H,22,23)
InChIKeyDXBZDCVSRJVMTJ-UHFFFAOYSA-N
XLogP4.52
TPSA49.66 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.30
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

4-[2-[4-(trifluoromethyl)phenyl]ethyl]benzoic acid
CID 151091518
4-[1-(3,4-dicarboxyphenyl)-2,2,2-trifluoro-1-[4-(trifluoromethyl)phenyl]ethyl]phthalic acid
CID 141070674
5-chloro-2-[3-[4-(trifluoromethyl)phenyl]propanoylamino]benzoic acid
CID 141007949
4-[2-[4-[2-(4-carboxyphenyl)ethyl]phenyl]ethyl]-2-hydroxybenzoic acid
CID 171715325
2-[2-[4-(trifluoromethyl)phenyl]acetyl]benzoic acid
CID 159416871
2-methyl-4-[[4-(trifluoromethyl)phenoxy]methyl]benzoic acid
CID 117220530
2-ethenyl-4-(trifluoromethyl)benzoic acid
CID 154659502
2-methoxy-4-(trifluoromethyl)benzoic acid
CID 3690873
4-fluoro-2-[[4-(trifluoromethyl)phenyl]methylsulfanylcarbonylamino]benzoic acid
CID 155187973
2-[2-[4-(trifluoromethyl)phenyl]ethyl]-1H-imidazole-5-carboxylic acid
CID 18469019
3-oxo-4-[4-(trifluoromethyl)phenyl]butanoic acid
CID 53443936
4-[2-[4-carboxy-3-(trifluoromethyl)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-(trifluoromethyl)benzoic acid
CID 22908511

Frequently Asked Questions

What is the IUPAC name of 2-(methylideneamino)-4-[2-[4-(trifluoromethyl)phenyl]ethyl]benzoic acid?
The IUPAC name of 2-(methylideneamino)-4-[2-[4-(trifluoromethyl)phenyl]ethyl]benzoic acid (CID 163536086) is 2-(methylideneamino)-4-[2-[4-(trifluoromethyl)phenyl]ethyl]benzoic acid.
What is the SMILES notation for 2-(methylideneamino)-4-[2-[4-(trifluoromethyl)phenyl]ethyl]benzoic acid?
The canonical SMILES for 2-(methylideneamino)-4-[2-[4-(trifluoromethyl)phenyl]ethyl]benzoic acid is C=Nc1cc(CCc2ccc(C(F)(F)F)cc2)ccc1C(=O)O.
What is the InChIKey of 2-(methylideneamino)-4-[2-[4-(trifluoromethyl)phenyl]ethyl]benzoic acid?
The InChIKey is DXBZDCVSRJVMTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14F3NO2/c1-21-15-10-12(6-9-14(15)16(22)23)3-2-11-4-7-13(8-5-11)17(18,19)20/h4-10H,1-3H2,(H,22,23).
What are the key properties of 2-(methylideneamino)-4-[2-[4-(trifluoromethyl)phenyl]ethyl]benzoic acid?
2-(methylideneamino)-4-[2-[4-(trifluoromethyl)phenyl]ethyl]benzoic acid has a molecular weight of 321.30 g/mol, XLogP of 4.52, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(methylideneamino)-4-[2-[4-(trifluoromethyl)phenyl]ethyl]benzoic acid is sourced from PubChem (CID 163536086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).