2-ethyl-2-[(3,3,3-trifluoropropylcarbamoylamino)methyl]butanoic acid

C11H19F3N2O3 — CID 115431150

IUPAC2-ethyl-2-[(3,3,3-trifluoropropylcarbamoylamino)methyl]butanoic acid
SMILESCCC(CC)(CNC(=O)NCCC(F)(F)F)C(=O)O
InChIInChI=1S/C11H19F3N2O3/c1-3-10(4-2,8(17)18)7-16-9(19)15-6-5-11(12,13)14/h3-7H2,1-2H3,(H,17,18)(H2,15,16,19)
InChIKeyRNVHHUJVMFSFFL-UHFFFAOYSA-N
MW284.28 g/mol
LogP2.13
Rot. Bonds7

About 2-ethyl-2-[(3,3,3-trifluoropropylcarbamoylamino)methyl]butanoic acid

2-ethyl-2-[(3,3,3-trifluoropropylcarbamoylamino)methyl]butanoic acid (PubChem CID 115431150) has the molecular formula C11H19F3N2O3 and a molecular weight of 284.28 g/mol. Its IUPAC name is 2-ethyl-2-[(3,3,3-trifluoropropylcarbamoylamino)methyl]butanoic acid.

Molecular Properties

Compound Name2-ethyl-2-[(3,3,3-trifluoropropylcarbamoylamino)methyl]butanoic acid
PubChem CID115431150
Molecular FormulaC11H19F3N2O3
Molecular Weight284.28 g/mol
Exact Mass284.13
IUPAC Name2-ethyl-2-[(3,3,3-trifluoropropylcarbamoylamino)methyl]butanoic acid
SMILESCCC(CC)(CNC(=O)NCCC(F)(F)F)C(=O)O
InChIInChI=1S/C11H19F3N2O3/c1-3-10(4-2,8(17)18)7-16-9(19)15-6-5-11(12,13)14/h3-7H2,1-2H3,(H,17,18)(H2,15,16,19)
InChIKeyRNVHHUJVMFSFFL-UHFFFAOYSA-N
XLogP2.13
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.28
LogP ≤ 52.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

2-[[2-(carbamoylamino)ethylcarbamoylamino]methyl]-2-ethylbutanoic acid
CID 83112363
1-(2,2,2-trifluoroethyl)-3-(3,3,3-trifluoropropyl)urea
CID 115662977
2-[(2-ethoxyethylcarbamoylamino)methyl]-2-ethylbutanoic acid
CID 115430890
2-[[3-(dimethylamino)propylcarbamoylamino]methyl]-2-ethylbutanoic acid
CID 113308722
ethyl 2-(3,3,3-trifluoropropylcarbamoylamino)acetate
CID 60969883
3-(3,3,3-trifluoropropylcarbamoylamino)propanoic acid
CID 63227638
1-(2-hydroxyethyl)-3-(3,3,3-trifluoropropyl)urea
CID 111474094
1-(2-hydroxy-2,3-dimethylpentyl)-3-(3,3,3-trifluoropropyl)urea
CID 111509227
2-ethyl-2-[[[4-(3,3,3-trifluoropropyl)benzoyl]amino]methyl]butanoic acid
CID 120533411
4-(3,3,3-trifluoropropylcarbamoylamino)butanoic acid
CID 63227541
5,5,5-trifluoro-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-2-propylpentanoic acid
CID 106488386
2,2-diethyl-4-oxo-4-(2,2,2-trifluoroethylamino)butanoic acid
CID 43529729

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-2-[(3,3,3-trifluoropropylcarbamoylamino)methyl]butanoic acid?
The IUPAC name of 2-ethyl-2-[(3,3,3-trifluoropropylcarbamoylamino)methyl]butanoic acid (CID 115431150) is 2-ethyl-2-[(3,3,3-trifluoropropylcarbamoylamino)methyl]butanoic acid.
What is the SMILES notation for 2-ethyl-2-[(3,3,3-trifluoropropylcarbamoylamino)methyl]butanoic acid?
The canonical SMILES for 2-ethyl-2-[(3,3,3-trifluoropropylcarbamoylamino)methyl]butanoic acid is CCC(CC)(CNC(=O)NCCC(F)(F)F)C(=O)O.
What is the InChIKey of 2-ethyl-2-[(3,3,3-trifluoropropylcarbamoylamino)methyl]butanoic acid?
The InChIKey is RNVHHUJVMFSFFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19F3N2O3/c1-3-10(4-2,8(17)18)7-16-9(19)15-6-5-11(12,13)14/h3-7H2,1-2H3,(H,17,18)(H2,15,16,19).
What are the key properties of 2-ethyl-2-[(3,3,3-trifluoropropylcarbamoylamino)methyl]butanoic acid?
2-ethyl-2-[(3,3,3-trifluoropropylcarbamoylamino)methyl]butanoic acid has a molecular weight of 284.28 g/mol, XLogP of 2.13, 7 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-2-[(3,3,3-trifluoropropylcarbamoylamino)methyl]butanoic acid is sourced from PubChem (CID 115431150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).