[5,5,5-trifluoro-4-hydroxy-4-(trifluoromethyl)pentan-2-yl] 3-methyl-2-(3-methyl-2,4-diazabicyclo[1.1.0]butan-1-yl)butanoate

C14H20F6N2O3 — CID 146264774

IUPAC[5,5,5-trifluoro-4-hydroxy-4-(trifluoromethyl)pentan-2-yl] 3-methyl-2-(3-methyl-2,4-diazabicyclo[1.1.0]butan-1-yl)butanoate
SMILESCC(CC(O)(C(F)(F)F)C(F)(F)F)OC(=O)C(C(C)C)C12NC1(C)N2
InChIInChI=1S/C14H20F6N2O3/c1-6(2)8(12-10(4,21-12)22-12)9(23)25-7(3)5-11(24,13(15,16)17)14(18,19)20/h6-8,21-22,24H,5H2,1-4H3
InChIKeyUIXFYIZPGZYLSJ-UHFFFAOYSA-N
MW378.31 g/mol
LogP2.06
Rot. Bonds6

About [5,5,5-trifluoro-4-hydroxy-4-(trifluoromethyl)pentan-2-yl] 3-methyl-2-(3-methyl-2,4-diazabicyclo[1.1.0]butan-1-yl)butanoate

[5,5,5-trifluoro-4-hydroxy-4-(trifluoromethyl)pentan-2-yl] 3-methyl-2-(3-methyl-2,4-diazabicyclo[1.1.0]butan-1-yl)butanoate (PubChem CID 146264774) has the molecular formula C14H20F6N2O3 and a molecular weight of 378.31 g/mol. Its IUPAC name is [5,5,5-trifluoro-4-hydroxy-4-(trifluoromethyl)pentan-2-yl] 3-methyl-2-(3-methyl-2,4-diazabicyclo[1.1.0]butan-1-yl)butanoate.

Molecular Properties

Compound Name[5,5,5-trifluoro-4-hydroxy-4-(trifluoromethyl)pentan-2-yl] 3-methyl-2-(3-methyl-2,4-diazabicyclo[1.1.0]butan-1-yl)butanoate
PubChem CID146264774
Molecular FormulaC14H20F6N2O3
Molecular Weight378.31 g/mol
Exact Mass378.14
IUPAC Name[5,5,5-trifluoro-4-hydroxy-4-(trifluoromethyl)pentan-2-yl] 3-methyl-2-(3-methyl-2,4-diazabicyclo[1.1.0]butan-1-yl)butanoate
SMILESCC(CC(O)(C(F)(F)F)C(F)(F)F)OC(=O)C(C(C)C)C12NC1(C)N2
InChIInChI=1S/C14H20F6N2O3/c1-6(2)8(12-10(4,21-12)22-12)9(23)25-7(3)5-11(24,13(15,16)17)14(18,19)20/h6-8,21-22,24H,5H2,1-4H3
InChIKeyUIXFYIZPGZYLSJ-UHFFFAOYSA-N
XLogP2.06
TPSA90.41 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.31
LogP ≤ 52.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

[5,5,5-trifluoro-4-hydroxy-4-(trifluoromethyl)pentan-2-yl] 2-(aziridin-2-yl)propanoate
CID 162555067
[5,5,5-trifluoro-4-hydroxy-4-(trifluoromethyl)pentan-2-yl] 2-iodobutanoate
CID 126552258
[5,5,5-trifluoro-4-hydroxy-4-(trifluoromethyl)pentan-2-yl] 2-iodo-3-(iodoamino)-2-methylbutanoate
CID 162555071
[5,5,5-trifluoro-4-hydroxy-4-(trifluoromethyl)pentan-2-yl] 2-butan-2-yl-2,4,4-trimethylhexanoate
CID 166810528
2-(2,2-dimethylbutanoyloxy)ethanesulfonic acid;[5,5,5-trifluoro-4-hydroxy-4-(trifluoromethyl)pentan-2-yl] 2,2-dimethylbutanoate
CID 159675018
[3,3-difluoro-2-hydroxy-2-(trifluoromethyl)-5,6,7,7a-tetrahydro-4H-1-benzofuran-3a-yl] 2-methylbutanoate;[5,5,5-trifluoro-4-hydroxy-4-(trifluoromethyl)pentan-2-yl] 2-methylbutanoate
CID 91079597
[1,1,1-trifluoro-2-hydroxy-5,6-dimethyl-2-(trifluoromethyl)heptan-4-yl] 2-methylprop-2-enoate
CID 118200750
[6,6,6-trifluoro-5-hydroxy-2-methyl-5-(trifluoromethyl)hexan-3-yl] 2,4-dimethyl-2-propan-2-ylpentanoate
CID 129203649
[1,1,1-trifluoro-2-hydroxy-6-methyl-2-(trifluoromethyl)heptan-4-yl] 2,2-dimethylpropanoate
CID 118517370
2-methylprop-2-enoic acid;[5,5,5-trifluoro-4-hydroxy-4-(trifluoromethyl)pentan-2-yl] 4-(3-ethylcyclopentyl)butanoate
CID 143226499
[4-(2-amino-3-methylbutanoyl)oxy-4-methylpentan-2-yl] 2-amino-3-methylbutanoate
CID 170203157
5,5,5-trifluoro-2-methyl-4-(trifluoromethyl)pentane-1,4-diol
CID 25179063

Frequently Asked Questions

What is the IUPAC name of [5,5,5-trifluoro-4-hydroxy-4-(trifluoromethyl)pentan-2-yl] 3-methyl-2-(3-methyl-2,4-diazabicyclo[1.1.0]butan-1-yl)butanoate?
The IUPAC name of [5,5,5-trifluoro-4-hydroxy-4-(trifluoromethyl)pentan-2-yl] 3-methyl-2-(3-methyl-2,4-diazabicyclo[1.1.0]butan-1-yl)butanoate (CID 146264774) is [5,5,5-trifluoro-4-hydroxy-4-(trifluoromethyl)pentan-2-yl] 3-methyl-2-(3-methyl-2,4-diazabicyclo[1.1.0]butan-1-yl)butanoate.
What is the SMILES notation for [5,5,5-trifluoro-4-hydroxy-4-(trifluoromethyl)pentan-2-yl] 3-methyl-2-(3-methyl-2,4-diazabicyclo[1.1.0]butan-1-yl)butanoate?
The canonical SMILES for [5,5,5-trifluoro-4-hydroxy-4-(trifluoromethyl)pentan-2-yl] 3-methyl-2-(3-methyl-2,4-diazabicyclo[1.1.0]butan-1-yl)butanoate is CC(CC(O)(C(F)(F)F)C(F)(F)F)OC(=O)C(C(C)C)C12NC1(C)N2.
What is the InChIKey of [5,5,5-trifluoro-4-hydroxy-4-(trifluoromethyl)pentan-2-yl] 3-methyl-2-(3-methyl-2,4-diazabicyclo[1.1.0]butan-1-yl)butanoate?
The InChIKey is UIXFYIZPGZYLSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20F6N2O3/c1-6(2)8(12-10(4,21-12)22-12)9(23)25-7(3)5-11(24,13(15,16)17)14(18,19)20/h6-8,21-22,24H,5H2,1-4H3.
What are the key properties of [5,5,5-trifluoro-4-hydroxy-4-(trifluoromethyl)pentan-2-yl] 3-methyl-2-(3-methyl-2,4-diazabicyclo[1.1.0]butan-1-yl)butanoate?
[5,5,5-trifluoro-4-hydroxy-4-(trifluoromethyl)pentan-2-yl] 3-methyl-2-(3-methyl-2,4-diazabicyclo[1.1.0]butan-1-yl)butanoate has a molecular weight of 378.31 g/mol, XLogP of 2.06, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5,5,5-trifluoro-4-hydroxy-4-(trifluoromethyl)pentan-2-yl] 3-methyl-2-(3-methyl-2,4-diazabicyclo[1.1.0]butan-1-yl)butanoate is sourced from PubChem (CID 146264774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).