ethyl 2-[2-[[(2,2,2-trifluoroacetyl)amino]methyl]-3,4-dihydro-2H-chromen-6-yl]acetate

C16H18F3NO4 — CID 20627933

IUPACethyl 2-[2-[[(2,2,2-trifluoroacetyl)amino]methyl]-3,4-dihydro-2H-chromen-6-yl]acetate
SMILESCCOC(=O)Cc1ccc2c(c1)CCC(CNC(=O)C(F)(F)F)O2
InChIInChI=1S/C16H18F3NO4/c1-2-23-14(21)8-10-3-6-13-11(7-10)4-5-12(24-13)9-20-15(22)16(17,18)19/h3,6-7,12H,2,4-5,8-9H2,1H3,(H,20,22)
InChIKeyGORRIXPNDLXBCT-UHFFFAOYSA-N
MW345.32 g/mol
LogP2.16
Rot. Bonds5

About ethyl 2-[2-[[(2,2,2-trifluoroacetyl)amino]methyl]-3,4-dihydro-2H-chromen-6-yl]acetate

ethyl 2-[2-[[(2,2,2-trifluoroacetyl)amino]methyl]-3,4-dihydro-2H-chromen-6-yl]acetate (PubChem CID 20627933) has the molecular formula C16H18F3NO4 and a molecular weight of 345.32 g/mol. Its IUPAC name is ethyl 2-[2-[[(2,2,2-trifluoroacetyl)amino]methyl]-3,4-dihydro-2H-chromen-6-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[2-[[(2,2,2-trifluoroacetyl)amino]methyl]-3,4-dihydro-2H-chromen-6-yl]acetate
PubChem CID20627933
Molecular FormulaC16H18F3NO4
Molecular Weight345.32 g/mol
Exact Mass345.12
IUPAC Nameethyl 2-[2-[[(2,2,2-trifluoroacetyl)amino]methyl]-3,4-dihydro-2H-chromen-6-yl]acetate
SMILESCCOC(=O)Cc1ccc2c(c1)CCC(CNC(=O)C(F)(F)F)O2
InChIInChI=1S/C16H18F3NO4/c1-2-23-14(21)8-10-3-6-13-11(7-10)4-5-12(24-13)9-20-15(22)16(17,18)19/h3,6-7,12H,2,4-5,8-9H2,1H3,(H,20,22)
InChIKeyGORRIXPNDLXBCT-UHFFFAOYSA-N
XLogP2.16
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.32
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-[[(2,2,2-trifluoroacetyl)amino]methyl]-3,4-dihydro-2H-chromen-6-yl]acetate?
The IUPAC name of ethyl 2-[2-[[(2,2,2-trifluoroacetyl)amino]methyl]-3,4-dihydro-2H-chromen-6-yl]acetate (CID 20627933) is ethyl 2-[2-[[(2,2,2-trifluoroacetyl)amino]methyl]-3,4-dihydro-2H-chromen-6-yl]acetate.
What is the SMILES notation for ethyl 2-[2-[[(2,2,2-trifluoroacetyl)amino]methyl]-3,4-dihydro-2H-chromen-6-yl]acetate?
The canonical SMILES for ethyl 2-[2-[[(2,2,2-trifluoroacetyl)amino]methyl]-3,4-dihydro-2H-chromen-6-yl]acetate is CCOC(=O)Cc1ccc2c(c1)CCC(CNC(=O)C(F)(F)F)O2.
What is the InChIKey of ethyl 2-[2-[[(2,2,2-trifluoroacetyl)amino]methyl]-3,4-dihydro-2H-chromen-6-yl]acetate?
The InChIKey is GORRIXPNDLXBCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18F3NO4/c1-2-23-14(21)8-10-3-6-13-11(7-10)4-5-12(24-13)9-20-15(22)16(17,18)19/h3,6-7,12H,2,4-5,8-9H2,1H3,(H,20,22).
What are the key properties of ethyl 2-[2-[[(2,2,2-trifluoroacetyl)amino]methyl]-3,4-dihydro-2H-chromen-6-yl]acetate?
ethyl 2-[2-[[(2,2,2-trifluoroacetyl)amino]methyl]-3,4-dihydro-2H-chromen-6-yl]acetate has a molecular weight of 345.32 g/mol, XLogP of 2.16, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-[[(2,2,2-trifluoroacetyl)amino]methyl]-3,4-dihydro-2H-chromen-6-yl]acetate is sourced from PubChem (CID 20627933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).