(4S,6S)-4-fluoro-2,2-dimethyl-6-(4-nitrophenyl)oxane

C13H16FNO3 — CID 154717243

IUPAC(4S,6S)-4-fluoro-2,2-dimethyl-6-(4-nitrophenyl)oxane
SMILESCC1(C)C[C@@H](F)C[C@@H](c2ccc([N+](=O)[O-])cc2)O1
InChIInChI=1S/C13H16FNO3/c1-13(2)8-10(14)7-12(18-13)9-3-5-11(6-4-9)15(16)17/h3-6,10,12H,7-8H2,1-2H3/t10-,12-/m0/s1
InChIKeyOOADOGNAEZWOFR-JQWIXIFHSA-N
MW253.27 g/mol
LogP3.56
Rot. Bonds2

About (4S,6S)-4-fluoro-2,2-dimethyl-6-(4-nitrophenyl)oxane

(4S,6S)-4-fluoro-2,2-dimethyl-6-(4-nitrophenyl)oxane (PubChem CID 154717243) has the molecular formula C13H16FNO3 and a molecular weight of 253.27 g/mol. Its IUPAC name is (4S,6S)-4-fluoro-2,2-dimethyl-6-(4-nitrophenyl)oxane.

Molecular Properties

Compound Name(4S,6S)-4-fluoro-2,2-dimethyl-6-(4-nitrophenyl)oxane
PubChem CID154717243
Molecular FormulaC13H16FNO3
Molecular Weight253.27 g/mol
Exact Mass253.11
IUPAC Name(4S,6S)-4-fluoro-2,2-dimethyl-6-(4-nitrophenyl)oxane
SMILESCC1(C)C[C@@H](F)C[C@@H](c2ccc([N+](=O)[O-])cc2)O1
InChIInChI=1S/C13H16FNO3/c1-13(2)8-10(14)7-12(18-13)9-3-5-11(6-4-9)15(16)17/h3-6,10,12H,7-8H2,1-2H3/t10-,12-/m0/s1
InChIKeyOOADOGNAEZWOFR-JQWIXIFHSA-N
XLogP3.56
TPSA52.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.27
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

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CID 12094
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Methyl 4-nitrobenzyl ether
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(S)-2-(4-Nitrophenyl)oxirane
CID 1237169
1-(4-Nitrophenyl)ethan-1-ol
CID 592376
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CID 10709700
1-(Diethoxymethyl)-4-nitrobenzene
CID 326162
Benzyl alcohol, alpha-methyl-p-nitro-, nitrate (ester)
CID 24884
CID 17754242
CID 17754242
2-(4-Nitrophenyl)-4-propan-2-ylmorpholine;hydrochloride
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Frequently Asked Questions

What is the IUPAC name of (4S,6S)-4-fluoro-2,2-dimethyl-6-(4-nitrophenyl)oxane?
The IUPAC name of (4S,6S)-4-fluoro-2,2-dimethyl-6-(4-nitrophenyl)oxane (CID 154717243) is (4S,6S)-4-fluoro-2,2-dimethyl-6-(4-nitrophenyl)oxane.
What is the SMILES notation for (4S,6S)-4-fluoro-2,2-dimethyl-6-(4-nitrophenyl)oxane?
The canonical SMILES for (4S,6S)-4-fluoro-2,2-dimethyl-6-(4-nitrophenyl)oxane is CC1(C)C[C@@H](F)C[C@@H](c2ccc([N+](=O)[O-])cc2)O1.
What is the InChIKey of (4S,6S)-4-fluoro-2,2-dimethyl-6-(4-nitrophenyl)oxane?
The InChIKey is OOADOGNAEZWOFR-JQWIXIFHSA-N. The full InChI is InChI=1S/C13H16FNO3/c1-13(2)8-10(14)7-12(18-13)9-3-5-11(6-4-9)15(16)17/h3-6,10,12H,7-8H2,1-2H3/t10-,12-/m0/s1.
What are the key properties of (4S,6S)-4-fluoro-2,2-dimethyl-6-(4-nitrophenyl)oxane?
(4S,6S)-4-fluoro-2,2-dimethyl-6-(4-nitrophenyl)oxane has a molecular weight of 253.27 g/mol, XLogP of 3.56, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,6S)-4-fluoro-2,2-dimethyl-6-(4-nitrophenyl)oxane is sourced from PubChem (CID 154717243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).