(1,1,2,2,2-pentafluoroethoxycarbonylamino) benzoate

C10H6F5NO4 — CID 154510965

IUPAC(1,1,2,2,2-pentafluoroethoxycarbonylamino) benzoate
SMILESO=C(NOC(=O)c1ccccc1)OC(F)(F)C(F)(F)F
InChIInChI=1S/C10H6F5NO4/c11-9(12,13)10(14,15)19-8(18)16-20-7(17)6-4-2-1-3-5-6/h1-5H,(H,16,18)
InChIKeyWMKLRFPDGLHHOD-UHFFFAOYSA-N
MW299.15 g/mol
LogP2.64
Rot. Bonds2

About (1,1,2,2,2-pentafluoroethoxycarbonylamino) benzoate

(1,1,2,2,2-pentafluoroethoxycarbonylamino) benzoate (PubChem CID 154510965) has the molecular formula C10H6F5NO4 and a molecular weight of 299.15 g/mol. Its IUPAC name is (1,1,2,2,2-pentafluoroethoxycarbonylamino) benzoate.

Molecular Properties

Compound Name(1,1,2,2,2-pentafluoroethoxycarbonylamino) benzoate
PubChem CID154510965
Molecular FormulaC10H6F5NO4
Molecular Weight299.15 g/mol
Exact Mass299.02
IUPAC Name(1,1,2,2,2-pentafluoroethoxycarbonylamino) benzoate
SMILESO=C(NOC(=O)c1ccccc1)OC(F)(F)C(F)(F)F
InChIInChI=1S/C10H6F5NO4/c11-9(12,13)10(14,15)19-8(18)16-20-7(17)6-4-2-1-3-5-6/h1-5H,(H,16,18)
InChIKeyWMKLRFPDGLHHOD-UHFFFAOYSA-N
XLogP2.64
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.15
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Related Compounds

1,1,1,2,2,3,3,4,4,4-decafluorobutane;ethyl benzoate
CID 175158553
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[(2-methylpropan-2-yl)oxycarbonylamino] 4-methylbenzoate
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[[8-(benzoyloxyamino)-8-oxooctanoyl]amino] benzoate
CID 569846
[[(2S)-5,5,5-trifluoro-4-hydroxy-4-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopentan-2-yl]amino] benzoate
CID 162621077
[[4-(benzoyloxycarbamoyl)furan-3-carbonyl]amino] benzoate
CID 569419
[2-(2-aminoacetyl)hydrazinyl] benzoate
CID 129196534
trifluoromethylsulfonyl benzoate
CID 11064956
[[(2S)-2-amino-3-hydroxypropanoyl]amino] benzoate
CID 86740598
(1-ethoxyethenylamino) benzoate
CID 123459166
[(2R)-2-(tert-butylcarbamoyl)-1,1,1-trifluorobutan-2-yl] benzoate
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CID 91333504

Frequently Asked Questions

What is the IUPAC name of (1,1,2,2,2-pentafluoroethoxycarbonylamino) benzoate?
The IUPAC name of (1,1,2,2,2-pentafluoroethoxycarbonylamino) benzoate (CID 154510965) is (1,1,2,2,2-pentafluoroethoxycarbonylamino) benzoate.
What is the SMILES notation for (1,1,2,2,2-pentafluoroethoxycarbonylamino) benzoate?
The canonical SMILES for (1,1,2,2,2-pentafluoroethoxycarbonylamino) benzoate is O=C(NOC(=O)c1ccccc1)OC(F)(F)C(F)(F)F.
What is the InChIKey of (1,1,2,2,2-pentafluoroethoxycarbonylamino) benzoate?
The InChIKey is WMKLRFPDGLHHOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6F5NO4/c11-9(12,13)10(14,15)19-8(18)16-20-7(17)6-4-2-1-3-5-6/h1-5H,(H,16,18).
What are the key properties of (1,1,2,2,2-pentafluoroethoxycarbonylamino) benzoate?
(1,1,2,2,2-pentafluoroethoxycarbonylamino) benzoate has a molecular weight of 299.15 g/mol, XLogP of 2.64, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1,1,2,2,2-pentafluoroethoxycarbonylamino) benzoate is sourced from PubChem (CID 154510965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).