(5-amino-2,3,4-trifluorophenyl) ethyl carbonate

C9H8F3NO3 — CID 86749657

IUPAC(5-amino-2,3,4-trifluorophenyl) ethyl carbonate
SMILESCCOC(=O)Oc1cc(N)c(F)c(F)c1F
InChIInChI=1S/C9H8F3NO3/c1-2-15-9(14)16-5-3-4(13)6(10)8(12)7(5)11/h3H,2,13H2,1H3
InChIKeySVBRNIPRSXIJQF-UHFFFAOYSA-N
MW235.16 g/mol
LogP2.22
Rot. Bonds2

About (5-amino-2,3,4-trifluorophenyl) ethyl carbonate

(5-amino-2,3,4-trifluorophenyl) ethyl carbonate (PubChem CID 86749657) has the molecular formula C9H8F3NO3 and a molecular weight of 235.16 g/mol. Its IUPAC name is (5-amino-2,3,4-trifluorophenyl) ethyl carbonate.

Molecular Properties

Compound Name(5-amino-2,3,4-trifluorophenyl) ethyl carbonate
PubChem CID86749657
Molecular FormulaC9H8F3NO3
Molecular Weight235.16 g/mol
Exact Mass235.05
IUPAC Name(5-amino-2,3,4-trifluorophenyl) ethyl carbonate
SMILESCCOC(=O)Oc1cc(N)c(F)c(F)c1F
InChIInChI=1S/C9H8F3NO3/c1-2-15-9(14)16-5-3-4(13)6(10)8(12)7(5)11/h3H,2,13H2,1H3
InChIKeySVBRNIPRSXIJQF-UHFFFAOYSA-N
XLogP2.22
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.16
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'phenyl_carbonate', 'substructure': 'N/A'}

Analyze (5-amino-2,3,4-trifluorophenyl) ethyl carbonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethane;ethyl (2,3,4,5,6-pentafluorophenyl) carbonate
CID 171836152
(5-amino-4-chloro-2-methylphenyl) ethyl carbonate
CID 46856388
(5,6-diamino-2-ethoxycarbonyloxy-3-pyridinyl) ethyl carbonate
CID 22363959
(4-ethoxycarbonyloxyfuran-3-yl) ethyl carbonate
CID 70484352
ethyl (2,3,4,5-tetrafluoro-6-methylphenyl) carbonate;fluoromethane
CID 143061271
(3-ethoxycarbonyloxy-5,8-dioxonaphthalen-2-yl) ethyl carbonate
CID 70348479
ethyl 3-amino-4,5-difluorobenzoate
CID 130981577
ethoxycarbonyl 2-(2-ethoxycarbonyloxy-4-fluorophenyl)acetate
CID 118612853
ethyl (5-fluoro-2-nitrophenyl) carbonate
CID 91722650
ethyl 3,4-bis(ethoxycarbonyloxy)benzoate
CID 166550194
[2-(2-ethoxycarbonyloxy-4-fluorophenyl)-2-methylpropyl] ethyl carbonate
CID 118612744
(2-amino-6-ethoxyphenyl)-(4-fluoro-3,5-dimethylphenyl)methanone
CID 81397447

Frequently Asked Questions

What is the IUPAC name of (5-amino-2,3,4-trifluorophenyl) ethyl carbonate?
The IUPAC name of (5-amino-2,3,4-trifluorophenyl) ethyl carbonate (CID 86749657) is (5-amino-2,3,4-trifluorophenyl) ethyl carbonate.
What is the SMILES notation for (5-amino-2,3,4-trifluorophenyl) ethyl carbonate?
The canonical SMILES for (5-amino-2,3,4-trifluorophenyl) ethyl carbonate is CCOC(=O)Oc1cc(N)c(F)c(F)c1F.
What is the InChIKey of (5-amino-2,3,4-trifluorophenyl) ethyl carbonate?
The InChIKey is SVBRNIPRSXIJQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8F3NO3/c1-2-15-9(14)16-5-3-4(13)6(10)8(12)7(5)11/h3H,2,13H2,1H3.
What are the key properties of (5-amino-2,3,4-trifluorophenyl) ethyl carbonate?
(5-amino-2,3,4-trifluorophenyl) ethyl carbonate has a molecular weight of 235.16 g/mol, XLogP of 2.22, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5-amino-2,3,4-trifluorophenyl) ethyl carbonate is sourced from PubChem (CID 86749657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).