3,3,3-trifluoro-2-(hexan-2-ylcarbamoylamino)-2-methylpropanoic acid

C11H19F3N2O3 — CID 79801292

IUPAC3,3,3-trifluoro-2-(hexan-2-ylcarbamoylamino)-2-methylpropanoic acid
SMILESCCCCC(C)NC(=O)NC(C)(C(=O)O)C(F)(F)F
InChIInChI=1S/C11H19F3N2O3/c1-4-5-6-7(2)15-9(19)16-10(3,8(17)18)11(12,13)14/h7H,4-6H2,1-3H3,(H,17,18)(H2,15,16,19)
InChIKeyWRISSZKTZBBGII-UHFFFAOYSA-N
MW284.28 g/mol
LogP2.27
Rot. Bonds6

About 3,3,3-trifluoro-2-(hexan-2-ylcarbamoylamino)-2-methylpropanoic acid

3,3,3-trifluoro-2-(hexan-2-ylcarbamoylamino)-2-methylpropanoic acid (PubChem CID 79801292) has the molecular formula C11H19F3N2O3 and a molecular weight of 284.28 g/mol. Its IUPAC name is 3,3,3-trifluoro-2-(hexan-2-ylcarbamoylamino)-2-methylpropanoic acid.

Molecular Properties

Compound Name3,3,3-trifluoro-2-(hexan-2-ylcarbamoylamino)-2-methylpropanoic acid
PubChem CID79801292
Molecular FormulaC11H19F3N2O3
Molecular Weight284.28 g/mol
Exact Mass284.13
IUPAC Name3,3,3-trifluoro-2-(hexan-2-ylcarbamoylamino)-2-methylpropanoic acid
SMILESCCCCC(C)NC(=O)NC(C)(C(=O)O)C(F)(F)F
InChIInChI=1S/C11H19F3N2O3/c1-4-5-6-7(2)15-9(19)16-10(3,8(17)18)11(12,13)14/h7H,4-6H2,1-3H3,(H,17,18)(H2,15,16,19)
InChIKeyWRISSZKTZBBGII-UHFFFAOYSA-N
XLogP2.27
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.28
LogP ≤ 52.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

2-(butylcarbamoylamino)-3,3,3-trifluoro-2-methylpropanoic acid
CID 79793296
3,3,3-trifluoro-2-methyl-2-(propylcarbamoylamino)propanoic acid
CID 79793400
2-methyl-2-(pentan-2-ylcarbamoylamino)butanoic acid
CID 79798870
3,3,3-trifluoro-2-[1-(furan-2-yl)propan-2-ylcarbamoylamino]-2-methylpropanoic acid
CID 79791930
3-methyl-3-(octan-2-ylcarbamoylamino)butanoic acid
CID 64700091
3,3,3-trifluoro-2-methyl-2-[[2-oxo-2-(propan-2-ylamino)ethyl]carbamoylamino]propanoic acid
CID 79801337
2-[3-(ethylamino)butanoylamino]-3,3,3-trifluoro-2-methylpropanoic acid
CID 79799110
2-(butylamino)-3,3,3-trifluoro-2-methylpropanoic acid
CID 79791166
1-butan-2-yl-3-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)urea
CID 3851301
3,3,3-trifluoro-2-methyl-2-(3-propoxypropylcarbamoylamino)propanoic acid
CID 82944077
2-[2-(aminomethyl)pentanoylamino]-3,3,3-trifluoro-2-methylpropanoic acid
CID 79798389
2-(hexan-2-ylamino)-2-propylpentanoic acid
CID 114999896

Frequently Asked Questions

What is the IUPAC name of 3,3,3-trifluoro-2-(hexan-2-ylcarbamoylamino)-2-methylpropanoic acid?
The IUPAC name of 3,3,3-trifluoro-2-(hexan-2-ylcarbamoylamino)-2-methylpropanoic acid (CID 79801292) is 3,3,3-trifluoro-2-(hexan-2-ylcarbamoylamino)-2-methylpropanoic acid.
What is the SMILES notation for 3,3,3-trifluoro-2-(hexan-2-ylcarbamoylamino)-2-methylpropanoic acid?
The canonical SMILES for 3,3,3-trifluoro-2-(hexan-2-ylcarbamoylamino)-2-methylpropanoic acid is CCCCC(C)NC(=O)NC(C)(C(=O)O)C(F)(F)F.
What is the InChIKey of 3,3,3-trifluoro-2-(hexan-2-ylcarbamoylamino)-2-methylpropanoic acid?
The InChIKey is WRISSZKTZBBGII-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19F3N2O3/c1-4-5-6-7(2)15-9(19)16-10(3,8(17)18)11(12,13)14/h7H,4-6H2,1-3H3,(H,17,18)(H2,15,16,19).
What are the key properties of 3,3,3-trifluoro-2-(hexan-2-ylcarbamoylamino)-2-methylpropanoic acid?
3,3,3-trifluoro-2-(hexan-2-ylcarbamoylamino)-2-methylpropanoic acid has a molecular weight of 284.28 g/mol, XLogP of 2.27, 6 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,3-trifluoro-2-(hexan-2-ylcarbamoylamino)-2-methylpropanoic acid is sourced from PubChem (CID 79801292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).