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

C12H18F5NO3 — CID 91730511

IUPAChexyl 2-[methyl(2,2,3,3,3-pentafluoropropanoyl)amino]acetate
SMILESCCCCCCOC(=O)CN(C)C(=O)C(F)(F)C(F)(F)F
InChIInChI=1S/C12H18F5NO3/c1-3-4-5-6-7-21-9(19)8-18(2)10(20)11(13,14)12(15,16)17/h3-8H2,1-2H3
InChIKeyHZESFLLANFNAGC-UHFFFAOYSA-N
MW319.27 g/mol
LogP2.77
Rot. Bonds8

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

hexyl 2-[methyl(2,2,3,3,3-pentafluoropropanoyl)amino]acetate (PubChem CID 91730511) has the molecular formula C12H18F5NO3 and a molecular weight of 319.27 g/mol. Its IUPAC name is hexyl 2-[methyl(2,2,3,3,3-pentafluoropropanoyl)amino]acetate.

Molecular Properties

Compound Namehexyl 2-[methyl(2,2,3,3,3-pentafluoropropanoyl)amino]acetate
PubChem CID91730511
Molecular FormulaC12H18F5NO3
Molecular Weight319.27 g/mol
Exact Mass319.12
IUPAC Namehexyl 2-[methyl(2,2,3,3,3-pentafluoropropanoyl)amino]acetate
SMILESCCCCCCOC(=O)CN(C)C(=O)C(F)(F)C(F)(F)F
InChIInChI=1S/C12H18F5NO3/c1-3-4-5-6-7-21-9(19)8-18(2)10(20)11(13,14)12(15,16)17/h3-8H2,1-2H3
InChIKeyHZESFLLANFNAGC-UHFFFAOYSA-N
XLogP2.77
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.27
LogP ≤ 52.77
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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Related Compounds

Sarcosine, n-pentafluoropropionyl-, isohexyl ester
CID 91730486
Sarcosine, n-pentafluoropropionyl-, heptyl ester
CID 91730488
Sarcosine, n-pentafluoropropionyl-, isobutyl ester
CID 91730512
Sarcosine, n-pentafluoropropionyl-, propyl ester
CID 91730517
Sarcosine, n-pentafluoropropionyl-, tetradecyl ester
CID 91730565
Sarcosine, n-pentafluoropropionyl-, dodecyl ester
CID 91730566
Sarcosine, n-pentafluoropropionyl-, pentadecyl ester
CID 91730567
Sarcosine, n-pentafluoropropionyl-, hexadecyl ester
CID 91730571
Sarcosine, n-pentafluoropropionyl-, heptadecyl ester
CID 91730572
Sarcosine, n-pentafluoropropionyl-, octadecyl ester
CID 91730573
Sarcosine, n-heptafluorobutyryl-, isohexyl ester
CID 91737550
Sarcosine, n-heptafluorobutyryl-, heptyl ester
CID 91737551

Frequently Asked Questions

What is the IUPAC name of hexyl 2-[methyl(2,2,3,3,3-pentafluoropropanoyl)amino]acetate?
The IUPAC name of hexyl 2-[methyl(2,2,3,3,3-pentafluoropropanoyl)amino]acetate (CID 91730511) is hexyl 2-[methyl(2,2,3,3,3-pentafluoropropanoyl)amino]acetate.
What is the SMILES notation for hexyl 2-[methyl(2,2,3,3,3-pentafluoropropanoyl)amino]acetate?
The canonical SMILES for hexyl 2-[methyl(2,2,3,3,3-pentafluoropropanoyl)amino]acetate is CCCCCCOC(=O)CN(C)C(=O)C(F)(F)C(F)(F)F.
What is the InChIKey of hexyl 2-[methyl(2,2,3,3,3-pentafluoropropanoyl)amino]acetate?
The InChIKey is HZESFLLANFNAGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18F5NO3/c1-3-4-5-6-7-21-9(19)8-18(2)10(20)11(13,14)12(15,16)17/h3-8H2,1-2H3.
What are the key properties of hexyl 2-[methyl(2,2,3,3,3-pentafluoropropanoyl)amino]acetate?
hexyl 2-[methyl(2,2,3,3,3-pentafluoropropanoyl)amino]acetate has a molecular weight of 319.27 g/mol, XLogP of 2.77, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for hexyl 2-[methyl(2,2,3,3,3-pentafluoropropanoyl)amino]acetate is sourced from PubChem (CID 91730511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).