[(2S,3R)-2-[(2,2,2-trifluoroacetyl)amino]octadecan-3-yl] 2,2,2-trifluoroacetate

C22H37F6NO3 — CID 10116502

IUPAC[(2S,3R)-2-[(2,2,2-trifluoroacetyl)amino]octadecan-3-yl] 2,2,2-trifluoroacetate
SMILESCCCCCCCCCCCCCCC[C@@H](OC(=O)C(F)(F)F)[C@H](C)NC(=O)C(F)(F)F
InChIInChI=1S/C22H37F6NO3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18(32-20(31)22(26,27)28)17(2)29-19(30)21(23,24)25/h17-18H,3-16H2,1-2H3,(H,29,30)/t17-,18+/m0/s1
InChIKeyYVKYTRFKQCFDHN-ZWKOTPCHSA-N
MW477.53 g/mol
LogP7.01
Rot. Bonds17

About [(2S,3R)-2-[(2,2,2-trifluoroacetyl)amino]octadecan-3-yl] 2,2,2-trifluoroacetate

[(2S,3R)-2-[(2,2,2-trifluoroacetyl)amino]octadecan-3-yl] 2,2,2-trifluoroacetate (PubChem CID 10116502) has the molecular formula C22H37F6NO3 and a molecular weight of 477.53 g/mol. Its IUPAC name is [(2S,3R)-2-[(2,2,2-trifluoroacetyl)amino]octadecan-3-yl] 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[(2S,3R)-2-[(2,2,2-trifluoroacetyl)amino]octadecan-3-yl] 2,2,2-trifluoroacetate
PubChem CID10116502
Molecular FormulaC22H37F6NO3
Molecular Weight477.53 g/mol
Exact Mass477.27
IUPAC Name[(2S,3R)-2-[(2,2,2-trifluoroacetyl)amino]octadecan-3-yl] 2,2,2-trifluoroacetate
SMILESCCCCCCCCCCCCCCC[C@@H](OC(=O)C(F)(F)F)[C@H](C)NC(=O)C(F)(F)F
InChIInChI=1S/C22H37F6NO3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18(32-20(31)22(26,27)28)17(2)29-19(30)21(23,24)25/h17-18H,3-16H2,1-2H3,(H,29,30)/t17-,18+/m0/s1
InChIKeyYVKYTRFKQCFDHN-ZWKOTPCHSA-N
XLogP7.01
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds17
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.53
LogP ≤ 57.01
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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Frequently Asked Questions

What is the IUPAC name of [(2S,3R)-2-[(2,2,2-trifluoroacetyl)amino]octadecan-3-yl] 2,2,2-trifluoroacetate?
The IUPAC name of [(2S,3R)-2-[(2,2,2-trifluoroacetyl)amino]octadecan-3-yl] 2,2,2-trifluoroacetate (CID 10116502) is [(2S,3R)-2-[(2,2,2-trifluoroacetyl)amino]octadecan-3-yl] 2,2,2-trifluoroacetate.
What is the SMILES notation for [(2S,3R)-2-[(2,2,2-trifluoroacetyl)amino]octadecan-3-yl] 2,2,2-trifluoroacetate?
The canonical SMILES for [(2S,3R)-2-[(2,2,2-trifluoroacetyl)amino]octadecan-3-yl] 2,2,2-trifluoroacetate is CCCCCCCCCCCCCCC[C@@H](OC(=O)C(F)(F)F)[C@H](C)NC(=O)C(F)(F)F.
What is the InChIKey of [(2S,3R)-2-[(2,2,2-trifluoroacetyl)amino]octadecan-3-yl] 2,2,2-trifluoroacetate?
The InChIKey is YVKYTRFKQCFDHN-ZWKOTPCHSA-N. The full InChI is InChI=1S/C22H37F6NO3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18(32-20(31)22(26,27)28)17(2)29-19(30)21(23,24)25/h17-18H,3-16H2,1-2H3,(H,29,30)/t17-,18+/m0/s1.
What are the key properties of [(2S,3R)-2-[(2,2,2-trifluoroacetyl)amino]octadecan-3-yl] 2,2,2-trifluoroacetate?
[(2S,3R)-2-[(2,2,2-trifluoroacetyl)amino]octadecan-3-yl] 2,2,2-trifluoroacetate has a molecular weight of 477.53 g/mol, XLogP of 7.01, 17 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R)-2-[(2,2,2-trifluoroacetyl)amino]octadecan-3-yl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 10116502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).