2-[tert-butyl(4,4,4-trifluorobutylcarbamoyl)amino]acetic acid

C11H19F3N2O3 — CID 115521249

IUPAC2-[tert-butyl(4,4,4-trifluorobutylcarbamoyl)amino]acetic acid
SMILESCC(C)(C)N(CC(=O)O)C(=O)NCCCC(F)(F)F
InChIInChI=1S/C11H19F3N2O3/c1-10(2,3)16(7-8(17)18)9(19)15-6-4-5-11(12,13)14/h4-7H2,1-3H3,(H,15,19)(H,17,18)
InChIKeyVOIFNBHDNJMODH-UHFFFAOYSA-N
MW284.28 g/mol
LogP2.22
Rot. Bonds5

About 2-[tert-butyl(4,4,4-trifluorobutylcarbamoyl)amino]acetic acid

2-[tert-butyl(4,4,4-trifluorobutylcarbamoyl)amino]acetic acid (PubChem CID 115521249) has the molecular formula C11H19F3N2O3 and a molecular weight of 284.28 g/mol. Its IUPAC name is 2-[tert-butyl(4,4,4-trifluorobutylcarbamoyl)amino]acetic acid.

Molecular Properties

Compound Name2-[tert-butyl(4,4,4-trifluorobutylcarbamoyl)amino]acetic acid
PubChem CID115521249
Molecular FormulaC11H19F3N2O3
Molecular Weight284.28 g/mol
Exact Mass284.13
IUPAC Name2-[tert-butyl(4,4,4-trifluorobutylcarbamoyl)amino]acetic acid
SMILESCC(C)(C)N(CC(=O)O)C(=O)NCCCC(F)(F)F
InChIInChI=1S/C11H19F3N2O3/c1-10(2,3)16(7-8(17)18)9(19)15-6-4-5-11(12,13)14/h4-7H2,1-3H3,(H,15,19)(H,17,18)
InChIKeyVOIFNBHDNJMODH-UHFFFAOYSA-N
XLogP2.22
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.28
LogP ≤ 52.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

[Bis(butylamino)-[carboxymethyl-(2,2,2-trifluoroacetyl)amino]methyl]-sulfanylidenephosphanium
CID 173428463
2-[Tert-butyl-(3,3-difluoroazetidine-1-carbonyl)amino]acetic acid
CID 176026042
2-Methyl-2-(2,2,2-trifluoroethylcarbamoylamino)butanoic acid
CID 16782299
2-Methyl-2-(2,2,2-trifluoroethylcarbamoylamino)propanoic acid
CID 16786220
2-[Cyclopropylmethyl(2,2,2-trifluoroethylcarbamoyl)amino]acetic acid
CID 43655992
2-[[Bis(butylamino)-thiophosphorosomethyl]-(2,2,2-trifluoroacetyl)amino]acetic acid
CID 53657750
2-[[Bis(propylamino)-thiophosphorosomethyl]-(2,2,2-trifluoroacetyl)amino]acetic acid
CID 54037496
2-[[Bis(butan-2-ylamino)-thiophosphorosomethyl]-(2,2,2-trifluoroacetyl)amino]acetic acid
CID 54232153
3-Methyl-2-[[propyl(2,2,2-trifluoroethyl)carbamoyl]amino]butanoic acid
CID 55009419
2-[[Propyl(2,2,2-trifluoroethyl)carbamoyl]amino]propanoic acid
CID 55009420
2-[[Propyl(2,2,2-trifluoroethyl)carbamoyl]amino]butanoic acid
CID 55009469
2-[[Ethyl(2,2,2-trifluoroethyl)carbamoyl]amino]-2-methylpropanoic acid
CID 55009511

Frequently Asked Questions

What is the IUPAC name of 2-[tert-butyl(4,4,4-trifluorobutylcarbamoyl)amino]acetic acid?
The IUPAC name of 2-[tert-butyl(4,4,4-trifluorobutylcarbamoyl)amino]acetic acid (CID 115521249) is 2-[tert-butyl(4,4,4-trifluorobutylcarbamoyl)amino]acetic acid.
What is the SMILES notation for 2-[tert-butyl(4,4,4-trifluorobutylcarbamoyl)amino]acetic acid?
The canonical SMILES for 2-[tert-butyl(4,4,4-trifluorobutylcarbamoyl)amino]acetic acid is CC(C)(C)N(CC(=O)O)C(=O)NCCCC(F)(F)F.
What is the InChIKey of 2-[tert-butyl(4,4,4-trifluorobutylcarbamoyl)amino]acetic acid?
The InChIKey is VOIFNBHDNJMODH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19F3N2O3/c1-10(2,3)16(7-8(17)18)9(19)15-6-4-5-11(12,13)14/h4-7H2,1-3H3,(H,15,19)(H,17,18).
What are the key properties of 2-[tert-butyl(4,4,4-trifluorobutylcarbamoyl)amino]acetic acid?
2-[tert-butyl(4,4,4-trifluorobutylcarbamoyl)amino]acetic acid has a molecular weight of 284.28 g/mol, XLogP of 2.22, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[tert-butyl(4,4,4-trifluorobutylcarbamoyl)amino]acetic acid is sourced from PubChem (CID 115521249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).