[2-fluoro-3-(trifluoromethyl)phenyl]methyl (4-nitrophenyl) carbonate

C15H9F4NO5 — CID 70101379

IUPAC[2-fluoro-3-(trifluoromethyl)phenyl]methyl (4-nitrophenyl) carbonate
SMILESO=C(OCc1cccc(C(F)(F)F)c1F)Oc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C15H9F4NO5/c16-13-9(2-1-3-12(13)15(17,18)19)8-24-14(21)25-11-6-4-10(5-7-11)20(22)23/h1-7H,8H2
InChIKeyFRBBTEWEZOKWAD-UHFFFAOYSA-N
MW359.23 g/mol
LogP4.47
Rot. Bonds4

About [2-fluoro-3-(trifluoromethyl)phenyl]methyl (4-nitrophenyl) carbonate

[2-fluoro-3-(trifluoromethyl)phenyl]methyl (4-nitrophenyl) carbonate (PubChem CID 70101379) has the molecular formula C15H9F4NO5 and a molecular weight of 359.23 g/mol. Its IUPAC name is [2-fluoro-3-(trifluoromethyl)phenyl]methyl (4-nitrophenyl) carbonate.

Molecular Properties

Compound Name[2-fluoro-3-(trifluoromethyl)phenyl]methyl (4-nitrophenyl) carbonate
PubChem CID70101379
Molecular FormulaC15H9F4NO5
Molecular Weight359.23 g/mol
Exact Mass359.04
IUPAC Name[2-fluoro-3-(trifluoromethyl)phenyl]methyl (4-nitrophenyl) carbonate
SMILESO=C(OCc1cccc(C(F)(F)F)c1F)Oc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C15H9F4NO5/c16-13-9(2-1-3-12(13)15(17,18)19)8-24-14(21)25-11-6-4-10(5-7-11)20(22)23/h1-7H,8H2
InChIKeyFRBBTEWEZOKWAD-UHFFFAOYSA-N
XLogP4.47
TPSA78.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.23
LogP ≤ 54.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(3-chlorophenyl)methyl (4-nitrophenyl) carbonate
CID 22075943
(4-nitrophenyl) 5,5,5-trifluoropentyl carbonate
CID 138719950
3-methoxy-2-[2-[(4-nitrophenoxy)carbonyloxymethyl]phenyl]prop-2-enoic acid
CID 70156329
[4-[(4-nitrophenoxy)carbonyloxymethyl]phenyl] benzoate
CID 155140389
[2-(trifluoromethyl)phenyl]methyl 2-amino-5-nitrobenzoate
CID 24527323
2-(2-carbamoyloxyethoxy)ethyl (4-nitrophenyl) carbonate
CID 123633058
(4-nitrophenoxy)carbonyloxymethyl 2-methylpropanoate
CID 18475374
(4-nitrophenyl) 3-[(2,2,2-trifluoroacetyl)amino]propyl carbonate
CID 20535059
[3-[(4-nitrophenoxy)carbonyloxymethyl]phenyl]carbamic acid
CID 138585746
(4-nitrophenyl)methyl 2-(trifluoromethyl)benzoate
CID 2363210
[4-[hydroxy(methyl)amino]-2-methylphenyl]methyl (4-nitrophenyl) carbonate
CID 178080051
3-chloropropyl (4-nitrophenyl) carbonate
CID 135299178

Frequently Asked Questions

What is the IUPAC name of [2-fluoro-3-(trifluoromethyl)phenyl]methyl (4-nitrophenyl) carbonate?
The IUPAC name of [2-fluoro-3-(trifluoromethyl)phenyl]methyl (4-nitrophenyl) carbonate (CID 70101379) is [2-fluoro-3-(trifluoromethyl)phenyl]methyl (4-nitrophenyl) carbonate.
What is the SMILES notation for [2-fluoro-3-(trifluoromethyl)phenyl]methyl (4-nitrophenyl) carbonate?
The canonical SMILES for [2-fluoro-3-(trifluoromethyl)phenyl]methyl (4-nitrophenyl) carbonate is O=C(OCc1cccc(C(F)(F)F)c1F)Oc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of [2-fluoro-3-(trifluoromethyl)phenyl]methyl (4-nitrophenyl) carbonate?
The InChIKey is FRBBTEWEZOKWAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9F4NO5/c16-13-9(2-1-3-12(13)15(17,18)19)8-24-14(21)25-11-6-4-10(5-7-11)20(22)23/h1-7H,8H2.
What are the key properties of [2-fluoro-3-(trifluoromethyl)phenyl]methyl (4-nitrophenyl) carbonate?
[2-fluoro-3-(trifluoromethyl)phenyl]methyl (4-nitrophenyl) carbonate has a molecular weight of 359.23 g/mol, XLogP of 4.47, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-fluoro-3-(trifluoromethyl)phenyl]methyl (4-nitrophenyl) carbonate is sourced from PubChem (CID 70101379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).