4-methylpentyl 2-[methyl(2,2,3,3,3-pentafluoropropanoyl)amino]acetate

C12H18F5NO3 — CID 91730486

IUPAC4-methylpentyl 2-[methyl(2,2,3,3,3-pentafluoropropanoyl)amino]acetate
SMILESCC(C)CCCOC(=O)CN(C)C(=O)C(F)(F)C(F)(F)F
InChIInChI=1S/C12H18F5NO3/c1-8(2)5-4-6-21-9(19)7-18(3)10(20)11(13,14)12(15,16)17/h8H,4-7H2,1-3H3
InChIKeyQSNDUJTVQYOINE-UHFFFAOYSA-N
MW319.27 g/mol
LogP2.62
Rot. Bonds7

About 4-methylpentyl 2-[methyl(2,2,3,3,3-pentafluoropropanoyl)amino]acetate

4-methylpentyl 2-[methyl(2,2,3,3,3-pentafluoropropanoyl)amino]acetate (PubChem CID 91730486) has the molecular formula C12H18F5NO3 and a molecular weight of 319.27 g/mol. Its IUPAC name is 4-methylpentyl 2-[methyl(2,2,3,3,3-pentafluoropropanoyl)amino]acetate.

Molecular Properties

Compound Name4-methylpentyl 2-[methyl(2,2,3,3,3-pentafluoropropanoyl)amino]acetate
PubChem CID91730486
Molecular FormulaC12H18F5NO3
Molecular Weight319.27 g/mol
Exact Mass319.12
IUPAC Name4-methylpentyl 2-[methyl(2,2,3,3,3-pentafluoropropanoyl)amino]acetate
SMILESCC(C)CCCOC(=O)CN(C)C(=O)C(F)(F)C(F)(F)F
InChIInChI=1S/C12H18F5NO3/c1-8(2)5-4-6-21-9(19)7-18(3)10(20)11(13,14)12(15,16)17/h8H,4-7H2,1-3H3
InChIKeyQSNDUJTVQYOINE-UHFFFAOYSA-N
XLogP2.62
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.27
LogP ≤ 52.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-methylpentyl 2-[methyl(2,2,3,3,3-pentafluoropropanoyl)amino]acetate?
The IUPAC name of 4-methylpentyl 2-[methyl(2,2,3,3,3-pentafluoropropanoyl)amino]acetate (CID 91730486) is 4-methylpentyl 2-[methyl(2,2,3,3,3-pentafluoropropanoyl)amino]acetate.
What is the SMILES notation for 4-methylpentyl 2-[methyl(2,2,3,3,3-pentafluoropropanoyl)amino]acetate?
The canonical SMILES for 4-methylpentyl 2-[methyl(2,2,3,3,3-pentafluoropropanoyl)amino]acetate is CC(C)CCCOC(=O)CN(C)C(=O)C(F)(F)C(F)(F)F.
What is the InChIKey of 4-methylpentyl 2-[methyl(2,2,3,3,3-pentafluoropropanoyl)amino]acetate?
The InChIKey is QSNDUJTVQYOINE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18F5NO3/c1-8(2)5-4-6-21-9(19)7-18(3)10(20)11(13,14)12(15,16)17/h8H,4-7H2,1-3H3.
What are the key properties of 4-methylpentyl 2-[methyl(2,2,3,3,3-pentafluoropropanoyl)amino]acetate?
4-methylpentyl 2-[methyl(2,2,3,3,3-pentafluoropropanoyl)amino]acetate has a molecular weight of 319.27 g/mol, XLogP of 2.62, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylpentyl 2-[methyl(2,2,3,3,3-pentafluoropropanoyl)amino]acetate is sourced from PubChem (CID 91730486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).