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

C19H25F4NO5 — CID 118720110

IUPAC1,1,1-trifluoropropan-2-yl 2-[4-[2-(diethylamino)-2-oxoethoxy]-3-ethoxy-5-fluorophenyl]acetate
SMILESCCOc1cc(CC(=O)OC(C)C(F)(F)F)cc(F)c1OCC(=O)N(CC)CC
InChIInChI=1S/C19H25F4NO5/c1-5-24(6-2)16(25)11-28-18-14(20)8-13(9-15(18)27-7-3)10-17(26)29-12(4)19(21,22)23/h8-9,12H,5-7,10-11H2,1-4H3
InChIKeyPTLVVYGWQRUMBS-UHFFFAOYSA-N
MW423.40 g/mol
LogP3.51
Rot. Bonds10

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

1,1,1-trifluoropropan-2-yl 2-[4-[2-(diethylamino)-2-oxoethoxy]-3-ethoxy-5-fluorophenyl]acetate (PubChem CID 118720110) has the molecular formula C19H25F4NO5 and a molecular weight of 423.40 g/mol. Its IUPAC name is 1,1,1-trifluoropropan-2-yl 2-[4-[2-(diethylamino)-2-oxoethoxy]-3-ethoxy-5-fluorophenyl]acetate.

Molecular Properties

Compound Name1,1,1-trifluoropropan-2-yl 2-[4-[2-(diethylamino)-2-oxoethoxy]-3-ethoxy-5-fluorophenyl]acetate
PubChem CID118720110
Molecular FormulaC19H25F4NO5
Molecular Weight423.40 g/mol
Exact Mass423.17
IUPAC Name1,1,1-trifluoropropan-2-yl 2-[4-[2-(diethylamino)-2-oxoethoxy]-3-ethoxy-5-fluorophenyl]acetate
SMILESCCOc1cc(CC(=O)OC(C)C(F)(F)F)cc(F)c1OCC(=O)N(CC)CC
InChIInChI=1S/C19H25F4NO5/c1-5-24(6-2)16(25)11-28-18-14(20)8-13(9-15(18)27-7-3)10-17(26)29-12(4)19(21,22)23/h8-9,12H,5-7,10-11H2,1-4H3
InChIKeyPTLVVYGWQRUMBS-UHFFFAOYSA-N
XLogP3.51
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.40
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1,1,1-trifluoropropan-2-yl 2-[4-[2-(diethylamino)-2-oxoethoxy]-3-ethoxy-5-fluorophenyl]acetate with MolForge

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Related Compounds

Propanidid
CID 15004
Azd-3043
CID 10286834
(2-Oxo-2-pyrrolidin-1-ylethyl) 3,4-diethoxybenzoate
CID 4033365
[2-(2-Methylpropylamino)-2-oxoethyl] 2-(3,4,5-trimethoxyphenyl)acetate
CID 2380053
1-(4-Fluorophenyl)ethyl 3-methoxy-4-(2-morpholin-4-yl-2-oxoethoxy)benzoate
CID 4782414
(4-((Diethylcarbamoyl)methoxy)-3-methoxyphenyl)acetic acid
CID 879607
[2-(Cyclohexylamino)-2-oxoethyl] 2-(3,4-dimethoxyphenyl)acetate
CID 2343743
(2-Oxo-2-piperidin-1-ylethyl) 2-(3,4,5-trimethoxyphenyl)acetate
CID 2361827
[2-[Cyclohexyl(methyl)amino]-2-oxoethyl] 2-(3,4,5-trimethoxyphenyl)acetate
CID 3927054
(2-Morpholin-4-yl-2-oxoethyl) 3,4-diethoxybenzoate
CID 2347995
[2-Oxo-2-(2-phenylethylamino)ethyl] 2-(3,4-dimethoxyphenyl)acetate
CID 2359743
[2-(3,5-Dimethylpiperidin-1-yl)-2-oxoethyl] 2-(3,4,5-trimethoxyphenyl)acetate
CID 5233890

Frequently Asked Questions

What is the IUPAC name of 1,1,1-trifluoropropan-2-yl 2-[4-[2-(diethylamino)-2-oxoethoxy]-3-ethoxy-5-fluorophenyl]acetate?
The IUPAC name of 1,1,1-trifluoropropan-2-yl 2-[4-[2-(diethylamino)-2-oxoethoxy]-3-ethoxy-5-fluorophenyl]acetate (CID 118720110) is 1,1,1-trifluoropropan-2-yl 2-[4-[2-(diethylamino)-2-oxoethoxy]-3-ethoxy-5-fluorophenyl]acetate.
What is the SMILES notation for 1,1,1-trifluoropropan-2-yl 2-[4-[2-(diethylamino)-2-oxoethoxy]-3-ethoxy-5-fluorophenyl]acetate?
The canonical SMILES for 1,1,1-trifluoropropan-2-yl 2-[4-[2-(diethylamino)-2-oxoethoxy]-3-ethoxy-5-fluorophenyl]acetate is CCOc1cc(CC(=O)OC(C)C(F)(F)F)cc(F)c1OCC(=O)N(CC)CC.
What is the InChIKey of 1,1,1-trifluoropropan-2-yl 2-[4-[2-(diethylamino)-2-oxoethoxy]-3-ethoxy-5-fluorophenyl]acetate?
The InChIKey is PTLVVYGWQRUMBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25F4NO5/c1-5-24(6-2)16(25)11-28-18-14(20)8-13(9-15(18)27-7-3)10-17(26)29-12(4)19(21,22)23/h8-9,12H,5-7,10-11H2,1-4H3.
What are the key properties of 1,1,1-trifluoropropan-2-yl 2-[4-[2-(diethylamino)-2-oxoethoxy]-3-ethoxy-5-fluorophenyl]acetate?
1,1,1-trifluoropropan-2-yl 2-[4-[2-(diethylamino)-2-oxoethoxy]-3-ethoxy-5-fluorophenyl]acetate has a molecular weight of 423.40 g/mol, XLogP of 3.51, 10 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-ethoxy-5-fluorophenyl]acetate is sourced from PubChem (CID 118720110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).