1-bis(prop-2-ynoxy)phosphoryl-N-difluorophosphorylformamide

C7H7F2NO5P2 — CID 170085386

IUPAC1-bis(prop-2-ynoxy)phosphoryl-N-difluorophosphorylformamide
SMILESC#CCOP(=O)(OCC#C)C(=O)NP(=O)(F)F
InChIInChI=1S/C7H7F2NO5P2/c1-3-5-14-16(12,15-6-4-2)7(11)10-17(8,9)13/h1-2H,5-6H2,(H,10,11,13)
InChIKeyUHTAWQJLNCNCAU-UHFFFAOYSA-N
MW285.08 g/mol
LogP2.24
Rot. Bonds6

About 1-bis(prop-2-ynoxy)phosphoryl-N-difluorophosphorylformamide

1-bis(prop-2-ynoxy)phosphoryl-N-difluorophosphorylformamide (PubChem CID 170085386) has the molecular formula C7H7F2NO5P2 and a molecular weight of 285.08 g/mol. Its IUPAC name is 1-bis(prop-2-ynoxy)phosphoryl-N-difluorophosphorylformamide.

Molecular Properties

Compound Name1-bis(prop-2-ynoxy)phosphoryl-N-difluorophosphorylformamide
PubChem CID170085386
Molecular FormulaC7H7F2NO5P2
Molecular Weight285.08 g/mol
Exact Mass284.98
IUPAC Name1-bis(prop-2-ynoxy)phosphoryl-N-difluorophosphorylformamide
SMILESC#CCOP(=O)(OCC#C)C(=O)NP(=O)(F)F
InChIInChI=1S/C7H7F2NO5P2/c1-3-5-14-16(12,15-6-4-2)7(11)10-17(8,9)13/h1-2H,5-6H2,(H,10,11,13)
InChIKeyUHTAWQJLNCNCAU-UHFFFAOYSA-N
XLogP2.24
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.08
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

1-bis(prop-2-ynoxy)phosphoryl-N-dimethoxyphosphorylformamide
CID 170085387
(5-oxooxolan-3-yl) N-[fluoro(prop-2-ynoxy)phosphoryl]carbamate
CID 167046531
prop-2-enyl [prop-2-enoxy(prop-2-ynoxy)phosphoryl]formate;prop-2-ynyl [prop-2-enoxy(prop-2-ynoxy)phosphoryl]formate
CID 161293665
prop-2-ynyl N-prop-2-ynoxycarbonylcarbamate
CID 13314992
dichloro prop-2-ynyl phosphate
CID 166457034
prop-2-ynyl dipropoxyphosphorylformate
CID 140749152
ethyl prop-2-ynyl hydrogen phosphate;hydrochloride
CID 88748912
2-fluoropropan-2-yl dihydrogen phosphate;phosphoric acid;bis(prop-2-ynyl dihydrogen phosphate)
CID 174176284
propyl bis(prop-2-ynyl) phosphate
CID 23470663
tert-butyl bis(prop-2-ynyl) phosphate
CID 134297129
N-[diethylamino(prop-2-ynoxy)phosphoryl]-N-ethylethanamine
CID 71444753
propan-2-yl bis(prop-2-ynyl) phosphate
CID 23470653

Frequently Asked Questions

What is the IUPAC name of 1-bis(prop-2-ynoxy)phosphoryl-N-difluorophosphorylformamide?
The IUPAC name of 1-bis(prop-2-ynoxy)phosphoryl-N-difluorophosphorylformamide (CID 170085386) is 1-bis(prop-2-ynoxy)phosphoryl-N-difluorophosphorylformamide.
What is the SMILES notation for 1-bis(prop-2-ynoxy)phosphoryl-N-difluorophosphorylformamide?
The canonical SMILES for 1-bis(prop-2-ynoxy)phosphoryl-N-difluorophosphorylformamide is C#CCOP(=O)(OCC#C)C(=O)NP(=O)(F)F.
What is the InChIKey of 1-bis(prop-2-ynoxy)phosphoryl-N-difluorophosphorylformamide?
The InChIKey is UHTAWQJLNCNCAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7F2NO5P2/c1-3-5-14-16(12,15-6-4-2)7(11)10-17(8,9)13/h1-2H,5-6H2,(H,10,11,13).
What are the key properties of 1-bis(prop-2-ynoxy)phosphoryl-N-difluorophosphorylformamide?
1-bis(prop-2-ynoxy)phosphoryl-N-difluorophosphorylformamide has a molecular weight of 285.08 g/mol, XLogP of 2.24, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bis(prop-2-ynoxy)phosphoryl-N-difluorophosphorylformamide is sourced from PubChem (CID 170085386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).