carbon dioxide;propan-2-yl 3-methyl-2-[N-(2,2,2-trifluoroethyl)anilino]butanoate

C17H22F3NO4 — CID 158892954

IUPACcarbon dioxide;propan-2-yl 3-methyl-2-[N-(2,2,2-trifluoroethyl)anilino]butanoate
SMILESCC(C)OC(=O)C(C(C)C)N(CC(F)(F)F)c1ccccc1.O=C=O
InChIInChI=1S/C16H22F3NO2.CO2/c1-11(2)14(15(21)22-12(3)4)20(10-16(17,18)19)13-8-6-5-7-9-13;2-1-3/h5-9,11-12,14H,10H2,1-4H3;
InChIKeyJELUABSBXDHUDD-UHFFFAOYSA-N
MW361.36 g/mol
LogP3.45
Rot. Bonds6

About carbon dioxide;propan-2-yl 3-methyl-2-[N-(2,2,2-trifluoroethyl)anilino]butanoate

carbon dioxide;propan-2-yl 3-methyl-2-[N-(2,2,2-trifluoroethyl)anilino]butanoate (PubChem CID 158892954) has the molecular formula C17H22F3NO4 and a molecular weight of 361.36 g/mol. Its IUPAC name is carbon dioxide;propan-2-yl 3-methyl-2-[N-(2,2,2-trifluoroethyl)anilino]butanoate.

Molecular Properties

Compound Namecarbon dioxide;propan-2-yl 3-methyl-2-[N-(2,2,2-trifluoroethyl)anilino]butanoate
PubChem CID158892954
Molecular FormulaC17H22F3NO4
Molecular Weight361.36 g/mol
Exact Mass361.15
IUPAC Namecarbon dioxide;propan-2-yl 3-methyl-2-[N-(2,2,2-trifluoroethyl)anilino]butanoate
SMILESCC(C)OC(=O)C(C(C)C)N(CC(F)(F)F)c1ccccc1.O=C=O
InChIInChI=1S/C16H22F3NO2.CO2/c1-11(2)14(15(21)22-12(3)4)20(10-16(17,18)19)13-8-6-5-7-9-13;2-1-3/h5-9,11-12,14H,10H2,1-4H3;
InChIKeyJELUABSBXDHUDD-UHFFFAOYSA-N
XLogP3.45
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.36
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

Ethanol, 2,2'-(phenylimino)bis-, 1,1'-diacetate
CID 29521
Glycine, N-ethyl-N-(3-methylphenyl)-, 2,2,2-trifluoroethyl ester
CID 174709
Ethyl 2-[methyl(phenyl)amino]acetate
CID 265936
N,N-bis-(2-butyryloxy-ethyl)-aniline
CID 12810861
Diethyl 2,2'-(phenylimino)diacetate
CID 3734838
Ethyl N-ethyl-N-phenylglycinate
CID 14343476
N-phenyl-N-methylvaline
CID 15383885
2-(N-Ethyl-N-tolylamino)ethanol, heptafluorobutyrate
CID 91719559
N-trifluoroacetylphenylglycine butyl ester
CID 129690851
methyl (2S)-3-methyl-2-(phenylamino)butanoate
CID 102102519
tert-butyl 2-(N-methylanilino)acetate
CID 53994201
N-benzolylvaline methyl ester
CID 61317491

Frequently Asked Questions

What is the IUPAC name of carbon dioxide;propan-2-yl 3-methyl-2-[N-(2,2,2-trifluoroethyl)anilino]butanoate?
The IUPAC name of carbon dioxide;propan-2-yl 3-methyl-2-[N-(2,2,2-trifluoroethyl)anilino]butanoate (CID 158892954) is carbon dioxide;propan-2-yl 3-methyl-2-[N-(2,2,2-trifluoroethyl)anilino]butanoate.
What is the SMILES notation for carbon dioxide;propan-2-yl 3-methyl-2-[N-(2,2,2-trifluoroethyl)anilino]butanoate?
The canonical SMILES for carbon dioxide;propan-2-yl 3-methyl-2-[N-(2,2,2-trifluoroethyl)anilino]butanoate is CC(C)OC(=O)C(C(C)C)N(CC(F)(F)F)c1ccccc1.O=C=O.
What is the InChIKey of carbon dioxide;propan-2-yl 3-methyl-2-[N-(2,2,2-trifluoroethyl)anilino]butanoate?
The InChIKey is JELUABSBXDHUDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22F3NO2.CO2/c1-11(2)14(15(21)22-12(3)4)20(10-16(17,18)19)13-8-6-5-7-9-13;2-1-3/h5-9,11-12,14H,10H2,1-4H3;.
What are the key properties of carbon dioxide;propan-2-yl 3-methyl-2-[N-(2,2,2-trifluoroethyl)anilino]butanoate?
carbon dioxide;propan-2-yl 3-methyl-2-[N-(2,2,2-trifluoroethyl)anilino]butanoate has a molecular weight of 361.36 g/mol, XLogP of 3.45, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for carbon dioxide;propan-2-yl 3-methyl-2-[N-(2,2,2-trifluoroethyl)anilino]butanoate is sourced from PubChem (CID 158892954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).