[2,2,3,3-tetrafluoro-1-(2-methyl-4,6-dinitrophenyl)propyl] hydrogen carbonate

C11H8F4N2O7 — CID 88826610

IUPAC[2,2,3,3-tetrafluoro-1-(2-methyl-4,6-dinitrophenyl)propyl] hydrogen carbonate
SMILESCc1cc([N+](=O)[O-])cc([N+](=O)[O-])c1C(OC(=O)O)C(F)(F)C(F)F
InChIInChI=1S/C11H8F4N2O7/c1-4-2-5(16(20)21)3-6(17(22)23)7(4)8(24-10(18)19)11(14,15)9(12)13/h2-3,8-9H,1H3,(H,18,19)
InChIKeyWCWZDUIEXNTKBE-UHFFFAOYSA-N
MW356.18 g/mol
LogP3.45
Rot. Bonds6

About [2,2,3,3-tetrafluoro-1-(2-methyl-4,6-dinitrophenyl)propyl] hydrogen carbonate

[2,2,3,3-tetrafluoro-1-(2-methyl-4,6-dinitrophenyl)propyl] hydrogen carbonate (PubChem CID 88826610) has the molecular formula C11H8F4N2O7 and a molecular weight of 356.18 g/mol. Its IUPAC name is [2,2,3,3-tetrafluoro-1-(2-methyl-4,6-dinitrophenyl)propyl] hydrogen carbonate.

Molecular Properties

Compound Name[2,2,3,3-tetrafluoro-1-(2-methyl-4,6-dinitrophenyl)propyl] hydrogen carbonate
PubChem CID88826610
Molecular FormulaC11H8F4N2O7
Molecular Weight356.18 g/mol
Exact Mass356.03
IUPAC Name[2,2,3,3-tetrafluoro-1-(2-methyl-4,6-dinitrophenyl)propyl] hydrogen carbonate
SMILESCc1cc([N+](=O)[O-])cc([N+](=O)[O-])c1C(OC(=O)O)C(F)(F)C(F)F
InChIInChI=1S/C11H8F4N2O7/c1-4-2-5(16(20)21)3-6(17(22)23)7(4)8(24-10(18)19)11(14,15)9(12)13/h2-3,8-9H,1H3,(H,18,19)
InChIKeyWCWZDUIEXNTKBE-UHFFFAOYSA-N
XLogP3.45
TPSA132.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.18
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-methyl-4,6-dinitrobenzoic acid
CID 53400679
ethyl 2-(trifluoromethylsulfonyl)-2-(2,4,6-trinitrophenyl)acetate
CID 11059081
1,3-dimethyl-5-nitro-2-propan-2-ylbenzene
CID 58451641
[2-methyl-4,6-bis[oxido(oxo)(15N)(15N)azaniumyl]phenyl] acetate
CID 10421833
(2-methyl-4,6-dinitrophenyl) nitrate;platinum(2+)
CID 87198165
2-[4-(difluoromethoxy)-2-methyl-6-nitrophenyl]-2-hydroxyacetic acid
CID 171027896
(2-methyl-4,6-dinitrobenzoyl)carbamic acid
CID 88762705
sodium;hydride;2-methyl-4,6-dinitrophenol
CID 173366474
azane;(2-methyl-4,6-dinitrophenyl) nitrate;platinum(2+)
CID 173080701
2-methyl-1,3,5-trinitrobenzene
CID 87172748
2-methyl-4,6-dinitrophenol;2-methyl-1,3,5-trinitrobenzene
CID 87639053
2,4,6-trinitrobenzoic acid
CID 8518

Frequently Asked Questions

What is the IUPAC name of [2,2,3,3-tetrafluoro-1-(2-methyl-4,6-dinitrophenyl)propyl] hydrogen carbonate?
The IUPAC name of [2,2,3,3-tetrafluoro-1-(2-methyl-4,6-dinitrophenyl)propyl] hydrogen carbonate (CID 88826610) is [2,2,3,3-tetrafluoro-1-(2-methyl-4,6-dinitrophenyl)propyl] hydrogen carbonate.
What is the SMILES notation for [2,2,3,3-tetrafluoro-1-(2-methyl-4,6-dinitrophenyl)propyl] hydrogen carbonate?
The canonical SMILES for [2,2,3,3-tetrafluoro-1-(2-methyl-4,6-dinitrophenyl)propyl] hydrogen carbonate is Cc1cc([N+](=O)[O-])cc([N+](=O)[O-])c1C(OC(=O)O)C(F)(F)C(F)F.
What is the InChIKey of [2,2,3,3-tetrafluoro-1-(2-methyl-4,6-dinitrophenyl)propyl] hydrogen carbonate?
The InChIKey is WCWZDUIEXNTKBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8F4N2O7/c1-4-2-5(16(20)21)3-6(17(22)23)7(4)8(24-10(18)19)11(14,15)9(12)13/h2-3,8-9H,1H3,(H,18,19).
What are the key properties of [2,2,3,3-tetrafluoro-1-(2-methyl-4,6-dinitrophenyl)propyl] hydrogen carbonate?
[2,2,3,3-tetrafluoro-1-(2-methyl-4,6-dinitrophenyl)propyl] hydrogen carbonate has a molecular weight of 356.18 g/mol, XLogP of 3.45, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2,2,3,3-tetrafluoro-1-(2-methyl-4,6-dinitrophenyl)propyl] hydrogen carbonate is sourced from PubChem (CID 88826610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).