1-di(propan-2-yloxy)phosphoryl-1-(2-fluorophenyl)-2-nitroethanol

C14H21FNO6P — CID 15685132

IUPAC1-di(propan-2-yloxy)phosphoryl-1-(2-fluorophenyl)-2-nitroethanol
SMILESCC(C)OP(=O)(OC(C)C)C(O)(C[N+](=O)[O-])c1ccccc1F
InChIInChI=1S/C14H21FNO6P/c1-10(2)21-23(20,22-11(3)4)14(17,9-16(18)19)12-7-5-6-8-13(12)15/h5-8,10-11,17H,9H2,1-4H3
InChIKeyLMQOUNDWLCLHEW-UHFFFAOYSA-N
MW349.30 g/mol
LogP3.29
Rot. Bonds8

About 1-di(propan-2-yloxy)phosphoryl-1-(2-fluorophenyl)-2-nitroethanol

1-di(propan-2-yloxy)phosphoryl-1-(2-fluorophenyl)-2-nitroethanol (PubChem CID 15685132) has the molecular formula C14H21FNO6P and a molecular weight of 349.30 g/mol. Its IUPAC name is 1-di(propan-2-yloxy)phosphoryl-1-(2-fluorophenyl)-2-nitroethanol.

Molecular Properties

Compound Name1-di(propan-2-yloxy)phosphoryl-1-(2-fluorophenyl)-2-nitroethanol
PubChem CID15685132
Molecular FormulaC14H21FNO6P
Molecular Weight349.30 g/mol
Exact Mass349.11
IUPAC Name1-di(propan-2-yloxy)phosphoryl-1-(2-fluorophenyl)-2-nitroethanol
SMILESCC(C)OP(=O)(OC(C)C)C(O)(C[N+](=O)[O-])c1ccccc1F
InChIInChI=1S/C14H21FNO6P/c1-10(2)21-23(20,22-11(3)4)14(17,9-16(18)19)12-7-5-6-8-13(12)15/h5-8,10-11,17H,9H2,1-4H3
InChIKeyLMQOUNDWLCLHEW-UHFFFAOYSA-N
XLogP3.29
TPSA98.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.30
LogP ≤ 53.29
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': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-di(propan-2-yloxy)phosphoryl-1-(2-fluorophenyl)-2-nitroethanol?
The IUPAC name of 1-di(propan-2-yloxy)phosphoryl-1-(2-fluorophenyl)-2-nitroethanol (CID 15685132) is 1-di(propan-2-yloxy)phosphoryl-1-(2-fluorophenyl)-2-nitroethanol.
What is the SMILES notation for 1-di(propan-2-yloxy)phosphoryl-1-(2-fluorophenyl)-2-nitroethanol?
The canonical SMILES for 1-di(propan-2-yloxy)phosphoryl-1-(2-fluorophenyl)-2-nitroethanol is CC(C)OP(=O)(OC(C)C)C(O)(C[N+](=O)[O-])c1ccccc1F.
What is the InChIKey of 1-di(propan-2-yloxy)phosphoryl-1-(2-fluorophenyl)-2-nitroethanol?
The InChIKey is LMQOUNDWLCLHEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21FNO6P/c1-10(2)21-23(20,22-11(3)4)14(17,9-16(18)19)12-7-5-6-8-13(12)15/h5-8,10-11,17H,9H2,1-4H3.
What are the key properties of 1-di(propan-2-yloxy)phosphoryl-1-(2-fluorophenyl)-2-nitroethanol?
1-di(propan-2-yloxy)phosphoryl-1-(2-fluorophenyl)-2-nitroethanol has a molecular weight of 349.30 g/mol, XLogP of 3.29, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-di(propan-2-yloxy)phosphoryl-1-(2-fluorophenyl)-2-nitroethanol is sourced from PubChem (CID 15685132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).