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

C16H22F3NO2 — CID 158892955

IUPACpropan-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
InChIInChI=1S/C16H22F3NO2/c1-11(2)14(15(21)22-12(3)4)20(10-16(17,18)19)13-8-6-5-7-9-13/h5-9,11-12,14H,10H2,1-4H3
InChIKeyZTXHCDQVQCYQPH-UHFFFAOYSA-N
MW317.35 g/mol
LogP4.03
Rot. Bonds6

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

propan-2-yl 3-methyl-2-[N-(2,2,2-trifluoroethyl)anilino]butanoate (PubChem CID 158892955) has the molecular formula C16H22F3NO2 and a molecular weight of 317.35 g/mol. Its IUPAC name is propan-2-yl 3-methyl-2-[N-(2,2,2-trifluoroethyl)anilino]butanoate.

Molecular Properties

Compound Namepropan-2-yl 3-methyl-2-[N-(2,2,2-trifluoroethyl)anilino]butanoate
PubChem CID158892955
Molecular FormulaC16H22F3NO2
Molecular Weight317.35 g/mol
Exact Mass317.16
IUPAC Namepropan-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
InChIInChI=1S/C16H22F3NO2/c1-11(2)14(15(21)22-12(3)4)20(10-16(17,18)19)13-8-6-5-7-9-13/h5-9,11-12,14H,10H2,1-4H3
InChIKeyZTXHCDQVQCYQPH-UHFFFAOYSA-N
XLogP4.03
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.35
LogP ≤ 54.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl 3-methyl-2-[N-(2,2,2-trifluoroethyl)anilino]butanoate?
The IUPAC name of propan-2-yl 3-methyl-2-[N-(2,2,2-trifluoroethyl)anilino]butanoate (CID 158892955) is propan-2-yl 3-methyl-2-[N-(2,2,2-trifluoroethyl)anilino]butanoate.
What is the SMILES notation for propan-2-yl 3-methyl-2-[N-(2,2,2-trifluoroethyl)anilino]butanoate?
The canonical SMILES for 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.
What is the InChIKey of propan-2-yl 3-methyl-2-[N-(2,2,2-trifluoroethyl)anilino]butanoate?
The InChIKey is ZTXHCDQVQCYQPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22F3NO2/c1-11(2)14(15(21)22-12(3)4)20(10-16(17,18)19)13-8-6-5-7-9-13/h5-9,11-12,14H,10H2,1-4H3.
What are the key properties of propan-2-yl 3-methyl-2-[N-(2,2,2-trifluoroethyl)anilino]butanoate?
propan-2-yl 3-methyl-2-[N-(2,2,2-trifluoroethyl)anilino]butanoate has a molecular weight of 317.35 g/mol, XLogP of 4.03, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 3-methyl-2-[N-(2,2,2-trifluoroethyl)anilino]butanoate is sourced from PubChem (CID 158892955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).