[1-oxo-1-[2-(trifluoromethyl)anilino]propan-2-yl] 3,4-dihydro-2H-chromene-3-carboxylate

C20H18F3NO4 — CID 46685571

IUPAC[1-oxo-1-[2-(trifluoromethyl)anilino]propan-2-yl] 3,4-dihydro-2H-chromene-3-carboxylate
SMILESCC(OC(=O)C1COc2ccccc2C1)C(=O)Nc1ccccc1C(F)(F)F
InChIInChI=1S/C20H18F3NO4/c1-12(18(25)24-16-8-4-3-7-15(16)20(21,22)23)28-19(26)14-10-13-6-2-5-9-17(13)27-11-14/h2-9,12,14H,10-11H2,1H3,(H,24,25)
InChIKeyUBPZHEXKIIGFOW-UHFFFAOYSA-N
MW393.36 g/mol
LogP3.83
Rot. Bonds4

About [1-oxo-1-[2-(trifluoromethyl)anilino]propan-2-yl] 3,4-dihydro-2H-chromene-3-carboxylate

[1-oxo-1-[2-(trifluoromethyl)anilino]propan-2-yl] 3,4-dihydro-2H-chromene-3-carboxylate (PubChem CID 46685571) has the molecular formula C20H18F3NO4 and a molecular weight of 393.36 g/mol. Its IUPAC name is [1-oxo-1-[2-(trifluoromethyl)anilino]propan-2-yl] 3,4-dihydro-2H-chromene-3-carboxylate.

Molecular Properties

Compound Name[1-oxo-1-[2-(trifluoromethyl)anilino]propan-2-yl] 3,4-dihydro-2H-chromene-3-carboxylate
PubChem CID46685571
Molecular FormulaC20H18F3NO4
Molecular Weight393.36 g/mol
Exact Mass393.12
IUPAC Name[1-oxo-1-[2-(trifluoromethyl)anilino]propan-2-yl] 3,4-dihydro-2H-chromene-3-carboxylate
SMILESCC(OC(=O)C1COc2ccccc2C1)C(=O)Nc1ccccc1C(F)(F)F
InChIInChI=1S/C20H18F3NO4/c1-12(18(25)24-16-8-4-3-7-15(16)20(21,22)23)28-19(26)14-10-13-6-2-5-9-17(13)27-11-14/h2-9,12,14H,10-11H2,1H3,(H,24,25)
InChIKeyUBPZHEXKIIGFOW-UHFFFAOYSA-N
XLogP3.83
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.36
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[1-(2,4-dichloroanilino)-1-oxopropan-2-yl] 3,4-dihydro-2H-chromene-3-carboxylate
CID 46638797
[1-(3-fluoro-4-methylanilino)-1-oxopropan-2-yl] 3,4-dihydro-2H-chromene-3-carboxylate
CID 46639267
[1-oxo-1-(1-phenylethylamino)propan-2-yl] 3,4-dihydro-2H-chromene-3-carboxylate
CID 46548126
[1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 3,4-dihydro-2H-chromene-3-carboxylate
CID 55441607
[(2S)-1-(2-cyanoanilino)-1-oxopropan-2-yl] (3S)-6-chloro-3,4-dihydro-2H-chromene-3-carboxylate
CID 8643620
[1-(2-nitroanilino)-1-oxopropan-2-yl] 6-chloro-3,4-dihydro-2H-chromene-3-carboxylate
CID 46621606
[(2R)-1-(2,5-difluoroanilino)-1-oxopropan-2-yl] (3S)-6-chloro-3,4-dihydro-2H-chromene-3-carboxylate
CID 8649502
2-methoxy-N-[2-(trifluoromethyl)phenyl]propanamide
CID 113225450
[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl] (3R)-6-chloro-3,4-dihydro-2H-chromene-3-carboxylate
CID 8641461
[1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] 3,4-dihydro-2H-chromene-3-carboxylate
CID 46638839
N-(3-hydroxy-2,2,4-trimethylpentyl)-3,4-dihydro-2H-chromene-3-carboxamide
CID 109380896
[(2S)-1-oxo-1-[[(2S)-2-phenylpropyl]amino]propan-2-yl] (3R)-6-chloro-3,4-dihydro-2H-chromene-3-carboxylate
CID 8645854

Frequently Asked Questions

What is the IUPAC name of [1-oxo-1-[2-(trifluoromethyl)anilino]propan-2-yl] 3,4-dihydro-2H-chromene-3-carboxylate?
The IUPAC name of [1-oxo-1-[2-(trifluoromethyl)anilino]propan-2-yl] 3,4-dihydro-2H-chromene-3-carboxylate (CID 46685571) is [1-oxo-1-[2-(trifluoromethyl)anilino]propan-2-yl] 3,4-dihydro-2H-chromene-3-carboxylate.
What is the SMILES notation for [1-oxo-1-[2-(trifluoromethyl)anilino]propan-2-yl] 3,4-dihydro-2H-chromene-3-carboxylate?
The canonical SMILES for [1-oxo-1-[2-(trifluoromethyl)anilino]propan-2-yl] 3,4-dihydro-2H-chromene-3-carboxylate is CC(OC(=O)C1COc2ccccc2C1)C(=O)Nc1ccccc1C(F)(F)F.
What is the InChIKey of [1-oxo-1-[2-(trifluoromethyl)anilino]propan-2-yl] 3,4-dihydro-2H-chromene-3-carboxylate?
The InChIKey is UBPZHEXKIIGFOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F3NO4/c1-12(18(25)24-16-8-4-3-7-15(16)20(21,22)23)28-19(26)14-10-13-6-2-5-9-17(13)27-11-14/h2-9,12,14H,10-11H2,1H3,(H,24,25).
What are the key properties of [1-oxo-1-[2-(trifluoromethyl)anilino]propan-2-yl] 3,4-dihydro-2H-chromene-3-carboxylate?
[1-oxo-1-[2-(trifluoromethyl)anilino]propan-2-yl] 3,4-dihydro-2H-chromene-3-carboxylate has a molecular weight of 393.36 g/mol, XLogP of 3.83, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-oxo-1-[2-(trifluoromethyl)anilino]propan-2-yl] 3,4-dihydro-2H-chromene-3-carboxylate is sourced from PubChem (CID 46685571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).