2,2,2-trifluoroacetic acid;2-[(2,2,2-trifluoroacetyl)amino]ethyl carbamate

C7H8F6N2O5 — CID 175565689

IUPAC2,2,2-trifluoroacetic acid;2-[(2,2,2-trifluoroacetyl)amino]ethyl carbamate
SMILESNC(=O)OCCNC(=O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C5H7F3N2O3.C2HF3O2/c6-5(7,8)3(11)10-1-2-13-4(9)12;3-2(4,5)1(6)7/h1-2H2,(H2,9,12)(H,10,11);(H,6,7)
InChIKeyWLRMROWTWHBGLN-UHFFFAOYSA-N
MW314.14 g/mol
LogP0.39
Rot. Bonds3

About 2,2,2-trifluoroacetic acid;2-[(2,2,2-trifluoroacetyl)amino]ethyl carbamate

2,2,2-trifluoroacetic acid;2-[(2,2,2-trifluoroacetyl)amino]ethyl carbamate (PubChem CID 175565689) has the molecular formula C7H8F6N2O5 and a molecular weight of 314.14 g/mol. Its IUPAC name is 2,2,2-trifluoroacetic acid;2-[(2,2,2-trifluoroacetyl)amino]ethyl carbamate.

Molecular Properties

Compound Name2,2,2-trifluoroacetic acid;2-[(2,2,2-trifluoroacetyl)amino]ethyl carbamate
PubChem CID175565689
Molecular FormulaC7H8F6N2O5
Molecular Weight314.14 g/mol
Exact Mass314.03
IUPAC Name2,2,2-trifluoroacetic acid;2-[(2,2,2-trifluoroacetyl)amino]ethyl carbamate
SMILESNC(=O)OCCNC(=O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C5H7F3N2O3.C2HF3O2/c6-5(7,8)3(11)10-1-2-13-4(9)12;3-2(4,5)1(6)7/h1-2H2,(H2,9,12)(H,10,11);(H,6,7)
InChIKeyWLRMROWTWHBGLN-UHFFFAOYSA-N
XLogP0.39
TPSA118.72 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.14
LogP ≤ 50.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[2-[(2,2,2-trifluoroacetyl)amino]ethoxy]ethyl carbamate
CID 175081117
2-[(2-bromo-2-methylpropanoyl)amino]ethyl carbamate
CID 114329061
2-[(2-amino-2-methylbutanoyl)amino]ethyl carbamate
CID 83211882
2-[(3-chloro-2,2-dimethylpropanoyl)amino]ethyl carbamate
CID 83209558
2,2,2-trifluoro-N-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethyl]acetamide
CID 86639757
2-[[2-(2,2,2-trifluoroethylamino)acetyl]amino]ethyl carbamate
CID 83210570
tert-butyl N-(2-carbamoyloxyethyl)carbamate
CID 83215599
(2,5-dioxopyrrolidin-1-yl) 2-[(2,2,2-trifluoroacetyl)amino]ethyl carbonate
CID 88741916
ethane-1,2-diamine;2,2,2-trifluoroacetic acid
CID 87485820
2-[(2,2,2-trifluoroacetyl)amino]ethylazanium
CID 36688932
2-methoxy-4-[(2,2,2-trifluoroacetyl)amino]butanoic acid
CID 131127978
4-[(2,2,2-trifluoroacetyl)amino]butyl dihydrogen phosphate
CID 87493571

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoroacetic acid;2-[(2,2,2-trifluoroacetyl)amino]ethyl carbamate?
The IUPAC name of 2,2,2-trifluoroacetic acid;2-[(2,2,2-trifluoroacetyl)amino]ethyl carbamate (CID 175565689) is 2,2,2-trifluoroacetic acid;2-[(2,2,2-trifluoroacetyl)amino]ethyl carbamate.
What is the SMILES notation for 2,2,2-trifluoroacetic acid;2-[(2,2,2-trifluoroacetyl)amino]ethyl carbamate?
The canonical SMILES for 2,2,2-trifluoroacetic acid;2-[(2,2,2-trifluoroacetyl)amino]ethyl carbamate is NC(=O)OCCNC(=O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of 2,2,2-trifluoroacetic acid;2-[(2,2,2-trifluoroacetyl)amino]ethyl carbamate?
The InChIKey is WLRMROWTWHBGLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H7F3N2O3.C2HF3O2/c6-5(7,8)3(11)10-1-2-13-4(9)12;3-2(4,5)1(6)7/h1-2H2,(H2,9,12)(H,10,11);(H,6,7).
What are the key properties of 2,2,2-trifluoroacetic acid;2-[(2,2,2-trifluoroacetyl)amino]ethyl carbamate?
2,2,2-trifluoroacetic acid;2-[(2,2,2-trifluoroacetyl)amino]ethyl carbamate has a molecular weight of 314.14 g/mol, XLogP of 0.39, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoroacetic acid;2-[(2,2,2-trifluoroacetyl)amino]ethyl carbamate is sourced from PubChem (CID 175565689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).