propan-2-yl 2-[2-bromo-N-(2,2,2-trifluoroethyl)anilino]-3-methylbutanoate

C16H21BrF3NO2 — CID 158775769

IUPACpropan-2-yl 2-[2-bromo-N-(2,2,2-trifluoroethyl)anilino]-3-methylbutanoate
SMILESCC(C)OC(=O)C(C(C)C)N(CC(F)(F)F)c1ccccc1Br
InChIInChI=1S/C16H21BrF3NO2/c1-10(2)14(15(22)23-11(3)4)21(9-16(18,19)20)13-8-6-5-7-12(13)17/h5-8,10-11,14H,9H2,1-4H3
InChIKeyQLPANGBIKXPDJE-UHFFFAOYSA-N
MW396.25 g/mol
LogP4.79
Rot. Bonds6

About propan-2-yl 2-[2-bromo-N-(2,2,2-trifluoroethyl)anilino]-3-methylbutanoate

propan-2-yl 2-[2-bromo-N-(2,2,2-trifluoroethyl)anilino]-3-methylbutanoate (PubChem CID 158775769) has the molecular formula C16H21BrF3NO2 and a molecular weight of 396.25 g/mol. Its IUPAC name is propan-2-yl 2-[2-bromo-N-(2,2,2-trifluoroethyl)anilino]-3-methylbutanoate.

Molecular Properties

Compound Namepropan-2-yl 2-[2-bromo-N-(2,2,2-trifluoroethyl)anilino]-3-methylbutanoate
PubChem CID158775769
Molecular FormulaC16H21BrF3NO2
Molecular Weight396.25 g/mol
Exact Mass395.07
IUPAC Namepropan-2-yl 2-[2-bromo-N-(2,2,2-trifluoroethyl)anilino]-3-methylbutanoate
SMILESCC(C)OC(=O)C(C(C)C)N(CC(F)(F)F)c1ccccc1Br
InChIInChI=1S/C16H21BrF3NO2/c1-10(2)14(15(22)23-11(3)4)21(9-16(18,19)20)13-8-6-5-7-12(13)17/h5-8,10-11,14H,9H2,1-4H3
InChIKeyQLPANGBIKXPDJE-UHFFFAOYSA-N
XLogP4.79
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.25
LogP ≤ 54.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-[2-bromo-N-(2,2,2-trifluoroethyl)anilino]-3-methylbutanoate?
The IUPAC name of propan-2-yl 2-[2-bromo-N-(2,2,2-trifluoroethyl)anilino]-3-methylbutanoate (CID 158775769) is propan-2-yl 2-[2-bromo-N-(2,2,2-trifluoroethyl)anilino]-3-methylbutanoate.
What is the SMILES notation for propan-2-yl 2-[2-bromo-N-(2,2,2-trifluoroethyl)anilino]-3-methylbutanoate?
The canonical SMILES for propan-2-yl 2-[2-bromo-N-(2,2,2-trifluoroethyl)anilino]-3-methylbutanoate is CC(C)OC(=O)C(C(C)C)N(CC(F)(F)F)c1ccccc1Br.
What is the InChIKey of propan-2-yl 2-[2-bromo-N-(2,2,2-trifluoroethyl)anilino]-3-methylbutanoate?
The InChIKey is QLPANGBIKXPDJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21BrF3NO2/c1-10(2)14(15(22)23-11(3)4)21(9-16(18,19)20)13-8-6-5-7-12(13)17/h5-8,10-11,14H,9H2,1-4H3.
What are the key properties of propan-2-yl 2-[2-bromo-N-(2,2,2-trifluoroethyl)anilino]-3-methylbutanoate?
propan-2-yl 2-[2-bromo-N-(2,2,2-trifluoroethyl)anilino]-3-methylbutanoate has a molecular weight of 396.25 g/mol, XLogP of 4.79, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-[2-bromo-N-(2,2,2-trifluoroethyl)anilino]-3-methylbutanoate is sourced from PubChem (CID 158775769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).