[1,1-difluoro-2-methyl-1-(4-nitrophenyl)propan-2-yl] hydrogen carbonate

C11H11F2NO5 — CID 177164602

IUPAC[1,1-difluoro-2-methyl-1-(4-nitrophenyl)propan-2-yl] hydrogen carbonate
SMILESCC(C)(OC(=O)O)C(F)(F)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C11H11F2NO5/c1-10(2,19-9(15)16)11(12,13)7-3-5-8(6-4-7)14(17)18/h3-6H,1-2H3,(H,15,16)
InChIKeyKKCPKQMLHANOIS-UHFFFAOYSA-N
MW275.21 g/mol
LogP3.16
Rot. Bonds4

About [1,1-difluoro-2-methyl-1-(4-nitrophenyl)propan-2-yl] hydrogen carbonate

[1,1-difluoro-2-methyl-1-(4-nitrophenyl)propan-2-yl] hydrogen carbonate (PubChem CID 177164602) has the molecular formula C11H11F2NO5 and a molecular weight of 275.21 g/mol. Its IUPAC name is [1,1-difluoro-2-methyl-1-(4-nitrophenyl)propan-2-yl] hydrogen carbonate.

Molecular Properties

Compound Name[1,1-difluoro-2-methyl-1-(4-nitrophenyl)propan-2-yl] hydrogen carbonate
PubChem CID177164602
Molecular FormulaC11H11F2NO5
Molecular Weight275.21 g/mol
Exact Mass275.06
IUPAC Name[1,1-difluoro-2-methyl-1-(4-nitrophenyl)propan-2-yl] hydrogen carbonate
SMILESCC(C)(OC(=O)O)C(F)(F)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C11H11F2NO5/c1-10(2,19-9(15)16)11(12,13)7-3-5-8(6-4-7)14(17)18/h3-6H,1-2H3,(H,15,16)
InChIKeyKKCPKQMLHANOIS-UHFFFAOYSA-N
XLogP3.16
TPSA89.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.21
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-methyl-3-(4-nitrophenyl)pentanedioic acid
CID 13495587
1,1,1-trifluoro-2-(4-nitrophenyl)propan-2-ol
CID 58813053
ethane;1,1,1-trifluoro-2-(4-nitrophenyl)propan-2-ol
CID 145146727
2-methyl-2-[4-(4-nitrophenyl)phenyl]propanoic acid
CID 82039226
1-(2,3-dimethylbutan-2-yl)-4-nitrobenzene
CID 121011525
methyl 2,2-dimethoxy-2-(4-nitrophenyl)acetate
CID 11118640
[(2S)-3-hydroxy-2-methyl-2-(4-nitrophenyl)propyl] 2-methylpropanoate
CID 177451676
[(4-tert-butylphenyl)-(4-nitrophenyl)-λ3-iodanyl] trifluoromethanesulfonate
CID 11541047
2-phenylpropan-2-yl 4-nitrobenzoate
CID 4207354
1-(2-methylbut-3-en-2-yl)-4-nitrobenzene
CID 167337494
2,2,2-trifluoro-N-[2-methyl-2-(4-nitrophenyl)propyl]acetamide
CID 59017476
4-tert-butylbenzoic acid;nitrobenzene
CID 21286244

Frequently Asked Questions

What is the IUPAC name of [1,1-difluoro-2-methyl-1-(4-nitrophenyl)propan-2-yl] hydrogen carbonate?
The IUPAC name of [1,1-difluoro-2-methyl-1-(4-nitrophenyl)propan-2-yl] hydrogen carbonate (CID 177164602) is [1,1-difluoro-2-methyl-1-(4-nitrophenyl)propan-2-yl] hydrogen carbonate.
What is the SMILES notation for [1,1-difluoro-2-methyl-1-(4-nitrophenyl)propan-2-yl] hydrogen carbonate?
The canonical SMILES for [1,1-difluoro-2-methyl-1-(4-nitrophenyl)propan-2-yl] hydrogen carbonate is CC(C)(OC(=O)O)C(F)(F)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of [1,1-difluoro-2-methyl-1-(4-nitrophenyl)propan-2-yl] hydrogen carbonate?
The InChIKey is KKCPKQMLHANOIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11F2NO5/c1-10(2,19-9(15)16)11(12,13)7-3-5-8(6-4-7)14(17)18/h3-6H,1-2H3,(H,15,16).
What are the key properties of [1,1-difluoro-2-methyl-1-(4-nitrophenyl)propan-2-yl] hydrogen carbonate?
[1,1-difluoro-2-methyl-1-(4-nitrophenyl)propan-2-yl] hydrogen carbonate has a molecular weight of 275.21 g/mol, XLogP of 3.16, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1,1-difluoro-2-methyl-1-(4-nitrophenyl)propan-2-yl] hydrogen carbonate is sourced from PubChem (CID 177164602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).