2-diethoxyphosphoryl-2-fluorocyclohexan-1-one

C10H18FO4P — CID 11172787

IUPAC2-diethoxyphosphoryl-2-fluorocyclohexan-1-one
SMILESCCOP(=O)(OCC)C1(F)CCCCC1=O
InChIInChI=1S/C10H18FO4P/c1-3-14-16(13,15-4-2)10(11)8-6-5-7-9(10)12/h3-8H2,1-2H3
InChIKeyBHNDYVBFSDGXMI-UHFFFAOYSA-N
MW252.22 g/mol
LogP3.06
Rot. Bonds5

About 2-diethoxyphosphoryl-2-fluorocyclohexan-1-one

2-diethoxyphosphoryl-2-fluorocyclohexan-1-one (PubChem CID 11172787) has the molecular formula C10H18FO4P and a molecular weight of 252.22 g/mol. Its IUPAC name is 2-diethoxyphosphoryl-2-fluorocyclohexan-1-one.

Molecular Properties

Compound Name2-diethoxyphosphoryl-2-fluorocyclohexan-1-one
PubChem CID11172787
Molecular FormulaC10H18FO4P
Molecular Weight252.22 g/mol
Exact Mass252.09
IUPAC Name2-diethoxyphosphoryl-2-fluorocyclohexan-1-one
SMILESCCOP(=O)(OCC)C1(F)CCCCC1=O
InChIInChI=1S/C10H18FO4P/c1-3-14-16(13,15-4-2)10(11)8-6-5-7-9(10)12/h3-8H2,1-2H3
InChIKeyBHNDYVBFSDGXMI-UHFFFAOYSA-N
XLogP3.06
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.22
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Diethyl 2-oxoheptyl phosphonate
CID 10857882
Diethyl (2-oxocyclohexyl)phosphonate
CID 11075336
2-Diethoxyphosphoryl-2-fluorocyclopentan-1-one
CID 12187446
Phosphonic acid, (3-oxocyclohexyl)-, dimethyl ester
CID 14435710
Phosphonic acid, (2-oxohexyl)-, diethyl ester
CID 10977428
(1,1-Difluoro-6-oxo-heptyl)-phosphonic acid diethyl ester
CID 10379227
Dimethyl (3-fluoro-2-oxoheptyl)phosphonate
CID 13245337
1-Dimethoxyphosphoryl-1-fluoroheptan-2-one
CID 53925079
1-Dimethoxyphosphoryl-3,4-difluoroheptan-2-one
CID 53937320
(3R)-1-dimethoxyphosphoryl-3-fluoroheptan-2-one
CID 54140765
(3S)-1-dimethoxyphosphoryl-3-fluoroheptan-2-one
CID 54140766
Ethoxy-(3-fluoro-2-oxoheptyl)phosphinic acid
CID 88658246

Frequently Asked Questions

What is the IUPAC name of 2-diethoxyphosphoryl-2-fluorocyclohexan-1-one?
The IUPAC name of 2-diethoxyphosphoryl-2-fluorocyclohexan-1-one (CID 11172787) is 2-diethoxyphosphoryl-2-fluorocyclohexan-1-one.
What is the SMILES notation for 2-diethoxyphosphoryl-2-fluorocyclohexan-1-one?
The canonical SMILES for 2-diethoxyphosphoryl-2-fluorocyclohexan-1-one is CCOP(=O)(OCC)C1(F)CCCCC1=O.
What is the InChIKey of 2-diethoxyphosphoryl-2-fluorocyclohexan-1-one?
The InChIKey is BHNDYVBFSDGXMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18FO4P/c1-3-14-16(13,15-4-2)10(11)8-6-5-7-9(10)12/h3-8H2,1-2H3.
What are the key properties of 2-diethoxyphosphoryl-2-fluorocyclohexan-1-one?
2-diethoxyphosphoryl-2-fluorocyclohexan-1-one has a molecular weight of 252.22 g/mol, XLogP of 3.06, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-diethoxyphosphoryl-2-fluorocyclohexan-1-one is sourced from PubChem (CID 11172787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).