(2,2,2-trifluoroacetyl) 2-carbamoyloctanoate

C11H16F3NO4 — CID 174894605

IUPAC(2,2,2-trifluoroacetyl) 2-carbamoyloctanoate
SMILESCCCCCCC(C(N)=O)C(=O)OC(=O)C(F)(F)F
InChIInChI=1S/C11H16F3NO4/c1-2-3-4-5-6-7(8(15)16)9(17)19-10(18)11(12,13)14/h7H,2-6H2,1H3,(H2,15,16)
InChIKeyMEEDRDTTYAWQFX-UHFFFAOYSA-N
MW283.25 g/mol
LogP1.69
Rot. Bonds7

About (2,2,2-trifluoroacetyl) 2-carbamoyloctanoate

(2,2,2-trifluoroacetyl) 2-carbamoyloctanoate (PubChem CID 174894605) has the molecular formula C11H16F3NO4 and a molecular weight of 283.25 g/mol. Its IUPAC name is (2,2,2-trifluoroacetyl) 2-carbamoyloctanoate.

Molecular Properties

Compound Name(2,2,2-trifluoroacetyl) 2-carbamoyloctanoate
PubChem CID174894605
Molecular FormulaC11H16F3NO4
Molecular Weight283.25 g/mol
Exact Mass283.10
IUPAC Name(2,2,2-trifluoroacetyl) 2-carbamoyloctanoate
SMILESCCCCCCC(C(N)=O)C(=O)OC(=O)C(F)(F)F
InChIInChI=1S/C11H16F3NO4/c1-2-3-4-5-6-7(8(15)16)9(17)19-10(18)11(12,13)14/h7H,2-6H2,1H3,(H2,15,16)
InChIKeyMEEDRDTTYAWQFX-UHFFFAOYSA-N
XLogP1.69
TPSA86.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.25
LogP ≤ 51.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

2-carbamoylnonyl 2,2,2-trifluoroacetate
CID 175385000
2-carbamoylhexadecanoic acid
CID 172818471
tricosyl 2,2,2-trifluoroacetate
CID 14574257
tetracosyl 2,2,2-trifluoroacetate
CID 91692950
octyl 2,2,2-trifluoroacetate
CID 520219
tridecan-2-yl 2,2,2-trifluoroacetate
CID 536345
ethyl 2-carbamoylhexanoate
CID 13444608
2-carbamoylheptanoic acid;hydrochloride
CID 175556394
sodium;dodecyl 2,2,2-trifluoroacetate;hydride
CID 175457015
2-(1-hydroxyethenyl)tetradecanamide
CID 141206460
(2,2,2-trifluoroacetyl) decanoate
CID 18429126
(2,2,2-trifluoroacetyl) nonanoate
CID 18429125

Frequently Asked Questions

What is the IUPAC name of (2,2,2-trifluoroacetyl) 2-carbamoyloctanoate?
The IUPAC name of (2,2,2-trifluoroacetyl) 2-carbamoyloctanoate (CID 174894605) is (2,2,2-trifluoroacetyl) 2-carbamoyloctanoate.
What is the SMILES notation for (2,2,2-trifluoroacetyl) 2-carbamoyloctanoate?
The canonical SMILES for (2,2,2-trifluoroacetyl) 2-carbamoyloctanoate is CCCCCCC(C(N)=O)C(=O)OC(=O)C(F)(F)F.
What is the InChIKey of (2,2,2-trifluoroacetyl) 2-carbamoyloctanoate?
The InChIKey is MEEDRDTTYAWQFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16F3NO4/c1-2-3-4-5-6-7(8(15)16)9(17)19-10(18)11(12,13)14/h7H,2-6H2,1H3,(H2,15,16).
What are the key properties of (2,2,2-trifluoroacetyl) 2-carbamoyloctanoate?
(2,2,2-trifluoroacetyl) 2-carbamoyloctanoate has a molecular weight of 283.25 g/mol, XLogP of 1.69, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2,2,2-trifluoroacetyl) 2-carbamoyloctanoate is sourced from PubChem (CID 174894605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).