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

C17H21BrF3NO4 — CID 158775768

IUPACcarbon dioxide;propan-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.O=C=O
InChIInChI=1S/C16H21BrF3NO2.CO2/c1-10(2)14(15(22)23-11(3)4)21(9-16(18,19)20)13-8-6-5-7-12(13)17;2-1-3/h5-8,10-11,14H,9H2,1-4H3;
InChIKeyIQLLZHDVAFNLLE-UHFFFAOYSA-N
MW440.26 g/mol
LogP4.21
Rot. Bonds6

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

carbon dioxide;propan-2-yl 2-[2-bromo-N-(2,2,2-trifluoroethyl)anilino]-3-methylbutanoate (PubChem CID 158775768) has the molecular formula C17H21BrF3NO4 and a molecular weight of 440.26 g/mol. Its IUPAC name is carbon dioxide;propan-2-yl 2-[2-bromo-N-(2,2,2-trifluoroethyl)anilino]-3-methylbutanoate.

Molecular Properties

Compound Namecarbon dioxide;propan-2-yl 2-[2-bromo-N-(2,2,2-trifluoroethyl)anilino]-3-methylbutanoate
PubChem CID158775768
Molecular FormulaC17H21BrF3NO4
Molecular Weight440.26 g/mol
Exact Mass439.06
IUPAC Namecarbon dioxide;propan-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.O=C=O
InChIInChI=1S/C16H21BrF3NO2.CO2/c1-10(2)14(15(22)23-11(3)4)21(9-16(18,19)20)13-8-6-5-7-12(13)17;2-1-3/h5-8,10-11,14H,9H2,1-4H3;
InChIKeyIQLLZHDVAFNLLE-UHFFFAOYSA-N
XLogP4.21
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.26
LogP ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-2-[4-bromo-N-(2,2,2-trifluoroethyl)anilino]-4-methylpentanoic acid
CID 68444300
propan-2-yl 2-[2-bromo-N-(2,2,2-trifluoroethyl)anilino]-3-methylbutanoate
CID 158775769
carbon dioxide;propan-2-yl 3-methyl-2-[N-(2,2,2-trifluoroethyl)anilino]butanoate
CID 158892954
propan-2-yl 3-methyl-2-[N-(2,2,2-trifluoroethyl)anilino]butanoate
CID 158892955
dipropan-2-yl 2-[2-bromo-N-(2,2,2-trifluoroethyl)anilino]propanedioate
CID 162461616
dipropyl 2-[2-bromo-N-(2,2,2-trifluoroethyl)anilino]propanedioate
CID 170230330
ethyl 2-(4-fluoro-N-propan-2-ylanilino)-3-methyl-5-oxopent-4-enoate
CID 174727334
ethyl (2S)-1-(3-bromophenyl)-4,5-dimethyl-3,6-dihydro-2H-pyridine-2-carboxylate
CID 162411911
Propan-2-yl 2-(2-bromo-4-fluoroanilino)acetate
CID 61670790
Ethyl 2-(2-bromo-4-fluoroanilino)propanoate
CID 61722521
Ethyl 2-(2-bromo-4-fluoroanilino)butanoate
CID 64667948
Ethyl 2-(2-bromo-4,6-difluoroanilino)butanoate
CID 64668153

Frequently Asked Questions

What is the IUPAC name of carbon dioxide;propan-2-yl 2-[2-bromo-N-(2,2,2-trifluoroethyl)anilino]-3-methylbutanoate?
The IUPAC name of carbon dioxide;propan-2-yl 2-[2-bromo-N-(2,2,2-trifluoroethyl)anilino]-3-methylbutanoate (CID 158775768) is carbon dioxide;propan-2-yl 2-[2-bromo-N-(2,2,2-trifluoroethyl)anilino]-3-methylbutanoate.
What is the SMILES notation for carbon dioxide;propan-2-yl 2-[2-bromo-N-(2,2,2-trifluoroethyl)anilino]-3-methylbutanoate?
The canonical SMILES for carbon dioxide;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.O=C=O.
What is the InChIKey of carbon dioxide;propan-2-yl 2-[2-bromo-N-(2,2,2-trifluoroethyl)anilino]-3-methylbutanoate?
The InChIKey is IQLLZHDVAFNLLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21BrF3NO2.CO2/c1-10(2)14(15(22)23-11(3)4)21(9-16(18,19)20)13-8-6-5-7-12(13)17;2-1-3/h5-8,10-11,14H,9H2,1-4H3;.
What are the key properties of carbon dioxide;propan-2-yl 2-[2-bromo-N-(2,2,2-trifluoroethyl)anilino]-3-methylbutanoate?
carbon dioxide;propan-2-yl 2-[2-bromo-N-(2,2,2-trifluoroethyl)anilino]-3-methylbutanoate has a molecular weight of 440.26 g/mol, XLogP of 4.21, 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 2-[2-bromo-N-(2,2,2-trifluoroethyl)anilino]-3-methylbutanoate is sourced from PubChem (CID 158775768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).