1,1,1-trifluoropropan-2-yl 2-[4-[2-(diethylamino)-2-oxoethoxy]-3-fluoro-5-methoxyphenyl]acetate

C18H23F4NO5 — CID 118719712

IUPAC1,1,1-trifluoropropan-2-yl 2-[4-[2-(diethylamino)-2-oxoethoxy]-3-fluoro-5-methoxyphenyl]acetate
SMILESCCN(CC)C(=O)COc1c(F)cc(CC(=O)OC(C)C(F)(F)F)cc1OC
InChIInChI=1S/C18H23F4NO5/c1-5-23(6-2)15(24)10-27-17-13(19)7-12(8-14(17)26-4)9-16(25)28-11(3)18(20,21)22/h7-8,11H,5-6,9-10H2,1-4H3
InChIKeyYJXROYXESADQAF-UHFFFAOYSA-N
MW409.38 g/mol
LogP3.12
Rot. Bonds9

About 1,1,1-trifluoropropan-2-yl 2-[4-[2-(diethylamino)-2-oxoethoxy]-3-fluoro-5-methoxyphenyl]acetate

1,1,1-trifluoropropan-2-yl 2-[4-[2-(diethylamino)-2-oxoethoxy]-3-fluoro-5-methoxyphenyl]acetate (PubChem CID 118719712) has the molecular formula C18H23F4NO5 and a molecular weight of 409.38 g/mol. Its IUPAC name is 1,1,1-trifluoropropan-2-yl 2-[4-[2-(diethylamino)-2-oxoethoxy]-3-fluoro-5-methoxyphenyl]acetate.

Molecular Properties

Compound Name1,1,1-trifluoropropan-2-yl 2-[4-[2-(diethylamino)-2-oxoethoxy]-3-fluoro-5-methoxyphenyl]acetate
PubChem CID118719712
Molecular FormulaC18H23F4NO5
Molecular Weight409.38 g/mol
Exact Mass409.15
IUPAC Name1,1,1-trifluoropropan-2-yl 2-[4-[2-(diethylamino)-2-oxoethoxy]-3-fluoro-5-methoxyphenyl]acetate
SMILESCCN(CC)C(=O)COc1c(F)cc(CC(=O)OC(C)C(F)(F)F)cc1OC
InChIInChI=1S/C18H23F4NO5/c1-5-23(6-2)15(24)10-27-17-13(19)7-12(8-14(17)26-4)9-16(25)28-11(3)18(20,21)22/h7-8,11H,5-6,9-10H2,1-4H3
InChIKeyYJXROYXESADQAF-UHFFFAOYSA-N
XLogP3.12
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.38
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1,1,1-trifluoropropan-2-yl 2-[4-[2-(diethylamino)-2-oxoethoxy]-3-fluoro-5-methoxyphenyl]acetate?
The IUPAC name of 1,1,1-trifluoropropan-2-yl 2-[4-[2-(diethylamino)-2-oxoethoxy]-3-fluoro-5-methoxyphenyl]acetate (CID 118719712) is 1,1,1-trifluoropropan-2-yl 2-[4-[2-(diethylamino)-2-oxoethoxy]-3-fluoro-5-methoxyphenyl]acetate.
What is the SMILES notation for 1,1,1-trifluoropropan-2-yl 2-[4-[2-(diethylamino)-2-oxoethoxy]-3-fluoro-5-methoxyphenyl]acetate?
The canonical SMILES for 1,1,1-trifluoropropan-2-yl 2-[4-[2-(diethylamino)-2-oxoethoxy]-3-fluoro-5-methoxyphenyl]acetate is CCN(CC)C(=O)COc1c(F)cc(CC(=O)OC(C)C(F)(F)F)cc1OC.
What is the InChIKey of 1,1,1-trifluoropropan-2-yl 2-[4-[2-(diethylamino)-2-oxoethoxy]-3-fluoro-5-methoxyphenyl]acetate?
The InChIKey is YJXROYXESADQAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23F4NO5/c1-5-23(6-2)15(24)10-27-17-13(19)7-12(8-14(17)26-4)9-16(25)28-11(3)18(20,21)22/h7-8,11H,5-6,9-10H2,1-4H3.
What are the key properties of 1,1,1-trifluoropropan-2-yl 2-[4-[2-(diethylamino)-2-oxoethoxy]-3-fluoro-5-methoxyphenyl]acetate?
1,1,1-trifluoropropan-2-yl 2-[4-[2-(diethylamino)-2-oxoethoxy]-3-fluoro-5-methoxyphenyl]acetate has a molecular weight of 409.38 g/mol, XLogP of 3.12, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trifluoropropan-2-yl 2-[4-[2-(diethylamino)-2-oxoethoxy]-3-fluoro-5-methoxyphenyl]acetate is sourced from PubChem (CID 118719712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).