3-[[3-(trifluoromethyl)anilino]methyl]chromen-4-one

C17H12F3NO2 — CID 175346949

IUPAC3-[[3-(trifluoromethyl)anilino]methyl]chromen-4-one
SMILESO=c1c(CNc2cccc(C(F)(F)F)c2)coc2ccccc12
InChIInChI=1S/C17H12F3NO2/c18-17(19,20)12-4-3-5-13(8-12)21-9-11-10-23-15-7-2-1-6-14(15)16(11)22/h1-8,10,21H,9H2
InChIKeyMZDGBHYEQVEBSY-UHFFFAOYSA-N
MW319.28 g/mol
LogP4.42
Rot. Bonds3

About 3-[[3-(trifluoromethyl)anilino]methyl]chromen-4-one

3-[[3-(trifluoromethyl)anilino]methyl]chromen-4-one (PubChem CID 175346949) has the molecular formula C17H12F3NO2 and a molecular weight of 319.28 g/mol. Its IUPAC name is 3-[[3-(trifluoromethyl)anilino]methyl]chromen-4-one.

Molecular Properties

Compound Name3-[[3-(trifluoromethyl)anilino]methyl]chromen-4-one
PubChem CID175346949
Molecular FormulaC17H12F3NO2
Molecular Weight319.28 g/mol
Exact Mass319.08
IUPAC Name3-[[3-(trifluoromethyl)anilino]methyl]chromen-4-one
SMILESO=c1c(CNc2cccc(C(F)(F)F)c2)coc2ccccc12
InChIInChI=1S/C17H12F3NO2/c18-17(19,20)12-4-3-5-13(8-12)21-9-11-10-23-15-7-2-1-6-14(15)16(11)22/h1-8,10,21H,9H2
InChIKeyMZDGBHYEQVEBSY-UHFFFAOYSA-N
XLogP4.42
TPSA42.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.28
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[(3-hydroxy-4-methoxyanilino)methyl]chromen-4-one
CID 175346947
3-(anilinomethyl)-6,7-dimethylchromen-4-one
CID 170946555
N-(1-benzofuran-3-ylmethyl)-3-[(dimethylamino)methyl]aniline
CID 80700341
N-[(3-bromofuran-2-yl)methyl]-3-(trifluoromethyl)aniline
CID 106885045
N-(pyrimidin-2-ylmethyl)-3-(trifluoromethyl)aniline
CID 62698775
6-[[3-(trifluoromethyl)anilino]methyl]-1H-pyrimidine-2,4-dione
CID 134101628
4-methyl-2-[[3-(trifluoromethyl)anilino]methyl]phenol
CID 63323664
3-(2-aminoethyl)chromen-4-one
CID 55212083
N-[[3-(trifluoromethyl)phenyl]methyl]aniline
CID 10658372
2-(1-benzofuran-3-yl)-N-(3-fluorophenyl)acetamide
CID 110862760
3-(anilinomethyl)-6,8-dichlorochromen-4-one
CID 170946544
N-[(3-chloro-4-fluorophenyl)methyl]-3-(trifluoromethyl)aniline
CID 81143843

Frequently Asked Questions

What is the IUPAC name of 3-[[3-(trifluoromethyl)anilino]methyl]chromen-4-one?
The IUPAC name of 3-[[3-(trifluoromethyl)anilino]methyl]chromen-4-one (CID 175346949) is 3-[[3-(trifluoromethyl)anilino]methyl]chromen-4-one.
What is the SMILES notation for 3-[[3-(trifluoromethyl)anilino]methyl]chromen-4-one?
The canonical SMILES for 3-[[3-(trifluoromethyl)anilino]methyl]chromen-4-one is O=c1c(CNc2cccc(C(F)(F)F)c2)coc2ccccc12.
What is the InChIKey of 3-[[3-(trifluoromethyl)anilino]methyl]chromen-4-one?
The InChIKey is MZDGBHYEQVEBSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12F3NO2/c18-17(19,20)12-4-3-5-13(8-12)21-9-11-10-23-15-7-2-1-6-14(15)16(11)22/h1-8,10,21H,9H2.
What are the key properties of 3-[[3-(trifluoromethyl)anilino]methyl]chromen-4-one?
3-[[3-(trifluoromethyl)anilino]methyl]chromen-4-one has a molecular weight of 319.28 g/mol, XLogP of 4.42, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-(trifluoromethyl)anilino]methyl]chromen-4-one is sourced from PubChem (CID 175346949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).