3-(methylamino)benzoic acid;2-[4-[4-(trifluoromethyl)phenoxy]phenoxy]acetaldehyde

C23H20F3NO5 — CID 142854761

IUPAC3-(methylamino)benzoic acid;2-[4-[4-(trifluoromethyl)phenoxy]phenoxy]acetaldehyde
SMILESCNc1cccc(C(=O)O)c1.O=CCOc1ccc(Oc2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C15H11F3O3.C8H9NO2/c16-15(17,18)11-1-3-13(4-2-11)21-14-7-5-12(6-8-14)20-10-9-19;1-9-7-4-2-3-6(5-7)8(10)11/h1-9H,10H2;2-5,9H,1H3,(H,10,11)
InChIKeyGFPRAJKOLUYDSQ-UHFFFAOYSA-N
MW447.41 g/mol
LogP5.50
Rot. Bonds7

About 3-(methylamino)benzoic acid;2-[4-[4-(trifluoromethyl)phenoxy]phenoxy]acetaldehyde

3-(methylamino)benzoic acid;2-[4-[4-(trifluoromethyl)phenoxy]phenoxy]acetaldehyde (PubChem CID 142854761) has the molecular formula C23H20F3NO5 and a molecular weight of 447.41 g/mol. Its IUPAC name is 3-(methylamino)benzoic acid;2-[4-[4-(trifluoromethyl)phenoxy]phenoxy]acetaldehyde.

Molecular Properties

Compound Name3-(methylamino)benzoic acid;2-[4-[4-(trifluoromethyl)phenoxy]phenoxy]acetaldehyde
PubChem CID142854761
Molecular FormulaC23H20F3NO5
Molecular Weight447.41 g/mol
Exact Mass447.13
IUPAC Name3-(methylamino)benzoic acid;2-[4-[4-(trifluoromethyl)phenoxy]phenoxy]acetaldehyde
SMILESCNc1cccc(C(=O)O)c1.O=CCOc1ccc(Oc2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C15H11F3O3.C8H9NO2/c16-15(17,18)11-1-3-13(4-2-11)21-14-7-5-12(6-8-14)20-10-9-19;1-9-7-4-2-3-6(5-7)8(10)11/h1-9H,10H2;2-5,9H,1H3,(H,10,11)
InChIKeyGFPRAJKOLUYDSQ-UHFFFAOYSA-N
XLogP5.50
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.41
LogP ≤ 55.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-(methylamino)benzoic acid;hydrochloride
CID 55250935
3-[3-[3-[4-(trifluoromethyl)phenyl]prop-2-enoxy]phenoxy]benzoic acid
CID 68669942
N,N-dimethyl-3-[[2-[4-(trifluoromethyl)phenoxy]acetyl]amino]benzamide
CID 55523564
N-methyl-4-[4-(trifluoromethyl)phenoxy]benzamide
CID 146305988
3-[[2-methyl-6-[4-(trifluoromethyl)anilino]pyrimidin-4-yl]amino]benzoic acid
CID 113193482
3-[3-[3-[4-(trifluoromethyl)phenyl]prop-2-ynoxy]phenoxy]benzoic acid
CID 23122341
2-(4-benzoylphenoxy)acetaldehyde
CID 62028951
3-[(4-hexoxybenzoyl)amino]-N-[3-(trifluoromethyl)phenyl]benzamide
CID 26167860
propane;5-[4-(trifluoromethyl)phenoxy]naphthalene-2-carboxylic acid
CID 163266760
1-phenyl-2-[4-(trifluoromethyl)phenoxy]ethanone
CID 60624077
3,5-dimethoxy-4-[4-(trifluoromethyl)phenoxy]benzoic acid
CID 170440976
2-benzamido-4-[4-(trifluoromethyl)phenoxy]benzoic acid
CID 67342854

Frequently Asked Questions

What is the IUPAC name of 3-(methylamino)benzoic acid;2-[4-[4-(trifluoromethyl)phenoxy]phenoxy]acetaldehyde?
The IUPAC name of 3-(methylamino)benzoic acid;2-[4-[4-(trifluoromethyl)phenoxy]phenoxy]acetaldehyde (CID 142854761) is 3-(methylamino)benzoic acid;2-[4-[4-(trifluoromethyl)phenoxy]phenoxy]acetaldehyde.
What is the SMILES notation for 3-(methylamino)benzoic acid;2-[4-[4-(trifluoromethyl)phenoxy]phenoxy]acetaldehyde?
The canonical SMILES for 3-(methylamino)benzoic acid;2-[4-[4-(trifluoromethyl)phenoxy]phenoxy]acetaldehyde is CNc1cccc(C(=O)O)c1.O=CCOc1ccc(Oc2ccc(C(F)(F)F)cc2)cc1.
What is the InChIKey of 3-(methylamino)benzoic acid;2-[4-[4-(trifluoromethyl)phenoxy]phenoxy]acetaldehyde?
The InChIKey is GFPRAJKOLUYDSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11F3O3.C8H9NO2/c16-15(17,18)11-1-3-13(4-2-11)21-14-7-5-12(6-8-14)20-10-9-19;1-9-7-4-2-3-6(5-7)8(10)11/h1-9H,10H2;2-5,9H,1H3,(H,10,11).
What are the key properties of 3-(methylamino)benzoic acid;2-[4-[4-(trifluoromethyl)phenoxy]phenoxy]acetaldehyde?
3-(methylamino)benzoic acid;2-[4-[4-(trifluoromethyl)phenoxy]phenoxy]acetaldehyde has a molecular weight of 447.41 g/mol, XLogP of 5.50, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(methylamino)benzoic acid;2-[4-[4-(trifluoromethyl)phenoxy]phenoxy]acetaldehyde is sourced from PubChem (CID 142854761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).