(3-benzyl-2H-chromen-4-yl) 2,2,2-trifluoroacetate

C18H13F3O3 — CID 53467055

IUPAC(3-benzyl-2H-chromen-4-yl) 2,2,2-trifluoroacetate
SMILESO=C(OC1=C(Cc2ccccc2)COc2ccccc21)C(F)(F)F
InChIInChI=1S/C18H13F3O3/c19-18(20,21)17(22)24-16-13(10-12-6-2-1-3-7-12)11-23-15-9-5-4-8-14(15)16/h1-9H,10-11H2
InChIKeySPQICORQJBTTCV-UHFFFAOYSA-N
MW334.29 g/mol
LogP4.14
Rot. Bonds3

About (3-benzyl-2H-chromen-4-yl) 2,2,2-trifluoroacetate

(3-benzyl-2H-chromen-4-yl) 2,2,2-trifluoroacetate (PubChem CID 53467055) has the molecular formula C18H13F3O3 and a molecular weight of 334.29 g/mol. Its IUPAC name is (3-benzyl-2H-chromen-4-yl) 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name(3-benzyl-2H-chromen-4-yl) 2,2,2-trifluoroacetate
PubChem CID53467055
Molecular FormulaC18H13F3O3
Molecular Weight334.29 g/mol
Exact Mass334.08
IUPAC Name(3-benzyl-2H-chromen-4-yl) 2,2,2-trifluoroacetate
SMILESO=C(OC1=C(Cc2ccccc2)COc2ccccc21)C(F)(F)F
InChIInChI=1S/C18H13F3O3/c19-18(20,21)17(22)24-16-13(10-12-6-2-1-3-7-12)11-23-15-9-5-4-8-14(15)16/h1-9H,10-11H2
InChIKeySPQICORQJBTTCV-UHFFFAOYSA-N
XLogP4.14
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.29
LogP ≤ 54.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-benzyl-4-hydroxy-2H-furan-5-one
CID 15082540
9H-fluoren-3-yl 2,2,2-trifluoroacetate
CID 91740544
3-(3-benzyl-4-hydroxy-2H-chromen-7-yl)benzoic acid
CID 19426928
1-benzylpiperidin-1-ium;2,2,2-trifluoroacetate
CID 87362972
3-phenyl-2-(2,2,2-trifluoroacetyl)oxypropanoic acid
CID 174386081
(13,16-dibenzyl-8-oxa-11,14,17-triazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),2,4,6,12,14,16-heptaen-12-yl) acetate
CID 135364614
2H-chromene-3-carboxamide;2,2,2-trifluoroacetic acid
CID 118037506
4-methoxycarbonyl-2H-chromene-3-carboxylic acid
CID 169275789
3,3-dideuterio-2-benzofuran-1-one;2,2,2-trifluoroacetic acid
CID 175944203
5-benzyl-1-benzofuran-3-one
CID 62272990
3-benzyl-4-phenyl-2H-furan-5-one
CID 11593998
acetic acid;benzyl 2,2,2-trifluoroacetate
CID 157158802

Frequently Asked Questions

What is the IUPAC name of (3-benzyl-2H-chromen-4-yl) 2,2,2-trifluoroacetate?
The IUPAC name of (3-benzyl-2H-chromen-4-yl) 2,2,2-trifluoroacetate (CID 53467055) is (3-benzyl-2H-chromen-4-yl) 2,2,2-trifluoroacetate.
What is the SMILES notation for (3-benzyl-2H-chromen-4-yl) 2,2,2-trifluoroacetate?
The canonical SMILES for (3-benzyl-2H-chromen-4-yl) 2,2,2-trifluoroacetate is O=C(OC1=C(Cc2ccccc2)COc2ccccc21)C(F)(F)F.
What is the InChIKey of (3-benzyl-2H-chromen-4-yl) 2,2,2-trifluoroacetate?
The InChIKey is SPQICORQJBTTCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13F3O3/c19-18(20,21)17(22)24-16-13(10-12-6-2-1-3-7-12)11-23-15-9-5-4-8-14(15)16/h1-9H,10-11H2.
What are the key properties of (3-benzyl-2H-chromen-4-yl) 2,2,2-trifluoroacetate?
(3-benzyl-2H-chromen-4-yl) 2,2,2-trifluoroacetate has a molecular weight of 334.29 g/mol, XLogP of 4.14, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-benzyl-2H-chromen-4-yl) 2,2,2-trifluoroacetate is sourced from PubChem (CID 53467055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).