1-difluorophosphoryloxybutane

C4H9F2O2P — CID 14529071

IUPAC1-difluorophosphoryloxybutane
SMILESCCCCOP(=O)(F)F
InChIInChI=1S/C4H9F2O2P/c1-2-3-4-8-9(5,6)7/h2-4H2,1H3
InChIKeyYUBKJHJNNQRHQY-UHFFFAOYSA-N
MW158.08 g/mol
LogP2.85
Rot. Bonds4

About 1-difluorophosphoryloxybutane

1-difluorophosphoryloxybutane (PubChem CID 14529071) has the molecular formula C4H9F2O2P and a molecular weight of 158.08 g/mol. Its IUPAC name is 1-difluorophosphoryloxybutane.

Molecular Properties

Compound Name1-difluorophosphoryloxybutane
PubChem CID14529071
Molecular FormulaC4H9F2O2P
Molecular Weight158.08 g/mol
Exact Mass158.03
IUPAC Name1-difluorophosphoryloxybutane
SMILESCCCCOP(=O)(F)F
InChIInChI=1S/C4H9F2O2P/c1-2-3-4-8-9(5,6)7/h2-4H2,1H3
InChIKeyYUBKJHJNNQRHQY-UHFFFAOYSA-N
XLogP2.85
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.08
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

Diisopropyl Fluorophosphate
CID 5936
Diethyl fluorophosphate
CID 67752
Pentyl methylphosphonofluoridate
CID 518769
Propyl Ethylphosphonofluoridate
CID 520458
Butyl methylphosphonofluoridate
CID 520724
Propyl methylphosphonofluoridate
CID 522613
Butyl ethylphosphonofluoridate
CID 519551
Phosphorofluoridic acid, dipropyl ester
CID 6451603
Phosphorofluoridic acid, dibutyl ester
CID 13025172
O-propylethylfluorophosphonate
CID 87128084
Isopropyl methyl phosphorofluoridate
CID 15768530
n-Propoxydifluorophosphine oxide
CID 23443859

Frequently Asked Questions

What is the IUPAC name of 1-difluorophosphoryloxybutane?
The IUPAC name of 1-difluorophosphoryloxybutane (CID 14529071) is 1-difluorophosphoryloxybutane.
What is the SMILES notation for 1-difluorophosphoryloxybutane?
The canonical SMILES for 1-difluorophosphoryloxybutane is CCCCOP(=O)(F)F.
What is the InChIKey of 1-difluorophosphoryloxybutane?
The InChIKey is YUBKJHJNNQRHQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H9F2O2P/c1-2-3-4-8-9(5,6)7/h2-4H2,1H3.
What are the key properties of 1-difluorophosphoryloxybutane?
1-difluorophosphoryloxybutane has a molecular weight of 158.08 g/mol, XLogP of 2.85, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-difluorophosphoryloxybutane is sourced from PubChem (CID 14529071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).