methyl 2-[(2,2,2-trifluoroacetyl)amino]heptanoate

C10H16F3NO3 — CID 90995953

IUPACmethyl 2-[(2,2,2-trifluoroacetyl)amino]heptanoate
SMILESCCCCCC(NC(=O)C(F)(F)F)C(=O)OC
InChIInChI=1S/C10H16F3NO3/c1-3-4-5-6-7(8(15)17-2)14-9(16)10(11,12)13/h7H,3-6H2,1-2H3,(H,14,16)
InChIKeyWOPXIEJLDUCFAL-UHFFFAOYSA-N
MW255.24 g/mol
LogP1.79
Rot. Bonds6

About methyl 2-[(2,2,2-trifluoroacetyl)amino]heptanoate

methyl 2-[(2,2,2-trifluoroacetyl)amino]heptanoate (PubChem CID 90995953) has the molecular formula C10H16F3NO3 and a molecular weight of 255.24 g/mol. Its IUPAC name is methyl 2-[(2,2,2-trifluoroacetyl)amino]heptanoate.

Molecular Properties

Compound Namemethyl 2-[(2,2,2-trifluoroacetyl)amino]heptanoate
PubChem CID90995953
Molecular FormulaC10H16F3NO3
Molecular Weight255.24 g/mol
Exact Mass255.11
IUPAC Namemethyl 2-[(2,2,2-trifluoroacetyl)amino]heptanoate
SMILESCCCCCC(NC(=O)C(F)(F)F)C(=O)OC
InChIInChI=1S/C10H16F3NO3/c1-3-4-5-6-7(8(15)17-2)14-9(16)10(11,12)13/h7H,3-6H2,1-2H3,(H,14,16)
InChIKeyWOPXIEJLDUCFAL-UHFFFAOYSA-N
XLogP1.79
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.24
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-icos-7-yn-6-ylsulfanyl-2-[(2,2,2-trifluoroacetyl)amino]propanoate
CID 15003219
methyl (2S)-5-amino-2-[(2,2,2-trifluoroacetyl)amino]hexanoate
CID 102385977
butyl 2,6-bis[(2,2,2-trifluoroacetyl)amino]hexanoate
CID 527830
methyl 2-acetamidooctanoate
CID 6429509
methyl 3-(4-hydroxynon-2-ynylsulfanyl)-2-[(2,2,2-trifluoroacetyl)amino]propanoate
CID 57124544
methyl (2R)-2-[(2,2,2-trifluoroacetyl)amino]-3-(trifluoromethylsulfanyl)propanoate
CID 10494353
methyl (2R)-2-methyltetradecanoate
CID 163045577
methyl (2R)-2-methylnonanoate
CID 12525305
methyl (2S)-2-methylnonanoate
CID 12525304
methyl (2S,3R)-3-deuterio-2-[(2,2,2-trifluoroacetyl)amino]-3-(2,2,2-trifluoroacetyl)oxypropanoate
CID 134916413
2,2,2-trifluoro-N-(1-hydroxyoctadecan-2-yl)acetamide
CID 90333790
methyl (2S)-5-[[(2R)-1-methoxy-3-[[(2R)-3-methoxy-2-[[(4S)-5-methoxy-5-oxo-4-[(2,2,2-trifluoroacetyl)amino]pentanoyl]amino]-3-oxopropyl]disulfanyl]-1-oxopropan-2-yl]amino]-5-oxo-2-[(2,2,2-trifluoroacetyl)amino]pentanoate
CID 118855769

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2,2,2-trifluoroacetyl)amino]heptanoate?
The IUPAC name of methyl 2-[(2,2,2-trifluoroacetyl)amino]heptanoate (CID 90995953) is methyl 2-[(2,2,2-trifluoroacetyl)amino]heptanoate.
What is the SMILES notation for methyl 2-[(2,2,2-trifluoroacetyl)amino]heptanoate?
The canonical SMILES for methyl 2-[(2,2,2-trifluoroacetyl)amino]heptanoate is CCCCCC(NC(=O)C(F)(F)F)C(=O)OC.
What is the InChIKey of methyl 2-[(2,2,2-trifluoroacetyl)amino]heptanoate?
The InChIKey is WOPXIEJLDUCFAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16F3NO3/c1-3-4-5-6-7(8(15)17-2)14-9(16)10(11,12)13/h7H,3-6H2,1-2H3,(H,14,16).
What are the key properties of methyl 2-[(2,2,2-trifluoroacetyl)amino]heptanoate?
methyl 2-[(2,2,2-trifluoroacetyl)amino]heptanoate has a molecular weight of 255.24 g/mol, XLogP of 1.79, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(2,2,2-trifluoroacetyl)amino]heptanoate is sourced from PubChem (CID 90995953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).