(1S)-1-di(propan-2-yloxy)phosphoryl-1-(4-fluorophenyl)-2-nitroethanol

C14H21FNO6P — CID 139078107

IUPAC(1S)-1-di(propan-2-yloxy)phosphoryl-1-(4-fluorophenyl)-2-nitroethanol
SMILESCC(C)OP(=O)(OC(C)C)[C@](O)(C[N+](=O)[O-])c1ccc(F)cc1
InChIInChI=1S/C14H21FNO6P/c1-10(2)21-23(20,22-11(3)4)14(17,9-16(18)19)12-5-7-13(15)8-6-12/h5-8,10-11,17H,9H2,1-4H3/t14-/m1/s1
InChIKeyWYJFBKIIEZGPHK-CQSZACIVSA-N
MW349.30 g/mol
LogP3.29
Rot. Bonds8

About (1S)-1-di(propan-2-yloxy)phosphoryl-1-(4-fluorophenyl)-2-nitroethanol

(1S)-1-di(propan-2-yloxy)phosphoryl-1-(4-fluorophenyl)-2-nitroethanol (PubChem CID 139078107) has the molecular formula C14H21FNO6P and a molecular weight of 349.30 g/mol. Its IUPAC name is (1S)-1-di(propan-2-yloxy)phosphoryl-1-(4-fluorophenyl)-2-nitroethanol.

Molecular Properties

Compound Name(1S)-1-di(propan-2-yloxy)phosphoryl-1-(4-fluorophenyl)-2-nitroethanol
PubChem CID139078107
Molecular FormulaC14H21FNO6P
Molecular Weight349.30 g/mol
Exact Mass349.11
IUPAC Name(1S)-1-di(propan-2-yloxy)phosphoryl-1-(4-fluorophenyl)-2-nitroethanol
SMILESCC(C)OP(=O)(OC(C)C)[C@](O)(C[N+](=O)[O-])c1ccc(F)cc1
InChIInChI=1S/C14H21FNO6P/c1-10(2)21-23(20,22-11(3)4)14(17,9-16(18)19)12-5-7-13(15)8-6-12/h5-8,10-11,17H,9H2,1-4H3/t14-/m1/s1
InChIKeyWYJFBKIIEZGPHK-CQSZACIVSA-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 (1S)-1-di(propan-2-yloxy)phosphoryl-1-(4-fluorophenyl)-2-nitroethanol?
The IUPAC name of (1S)-1-di(propan-2-yloxy)phosphoryl-1-(4-fluorophenyl)-2-nitroethanol (CID 139078107) is (1S)-1-di(propan-2-yloxy)phosphoryl-1-(4-fluorophenyl)-2-nitroethanol.
What is the SMILES notation for (1S)-1-di(propan-2-yloxy)phosphoryl-1-(4-fluorophenyl)-2-nitroethanol?
The canonical SMILES for (1S)-1-di(propan-2-yloxy)phosphoryl-1-(4-fluorophenyl)-2-nitroethanol is CC(C)OP(=O)(OC(C)C)[C@](O)(C[N+](=O)[O-])c1ccc(F)cc1.
What is the InChIKey of (1S)-1-di(propan-2-yloxy)phosphoryl-1-(4-fluorophenyl)-2-nitroethanol?
The InChIKey is WYJFBKIIEZGPHK-CQSZACIVSA-N. The full InChI is InChI=1S/C14H21FNO6P/c1-10(2)21-23(20,22-11(3)4)14(17,9-16(18)19)12-5-7-13(15)8-6-12/h5-8,10-11,17H,9H2,1-4H3/t14-/m1/s1.
What are the key properties of (1S)-1-di(propan-2-yloxy)phosphoryl-1-(4-fluorophenyl)-2-nitroethanol?
(1S)-1-di(propan-2-yloxy)phosphoryl-1-(4-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 (1S)-1-di(propan-2-yloxy)phosphoryl-1-(4-fluorophenyl)-2-nitroethanol is sourced from PubChem (CID 139078107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).