1-chloro-4-di(propan-2-yloxy)phosphoryl-4,4-difluorobutan-2-ol

C10H20ClF2O4P — CID 102390088

IUPAC1-chloro-4-di(propan-2-yloxy)phosphoryl-4,4-difluorobutan-2-ol
SMILESCC(C)OP(=O)(OC(C)C)C(F)(F)CC(O)CCl
InChIInChI=1S/C10H20ClF2O4P/c1-7(2)16-18(15,17-8(3)4)10(12,13)5-9(14)6-11/h7-9,14H,5-6H2,1-4H3
InChIKeyGLBTUDACMVYXOJ-UHFFFAOYSA-N
MW308.69 g/mol
LogP3.61
Rot. Bonds8

About 1-chloro-4-di(propan-2-yloxy)phosphoryl-4,4-difluorobutan-2-ol

1-chloro-4-di(propan-2-yloxy)phosphoryl-4,4-difluorobutan-2-ol (PubChem CID 102390088) has the molecular formula C10H20ClF2O4P and a molecular weight of 308.69 g/mol. Its IUPAC name is 1-chloro-4-di(propan-2-yloxy)phosphoryl-4,4-difluorobutan-2-ol.

Molecular Properties

Compound Name1-chloro-4-di(propan-2-yloxy)phosphoryl-4,4-difluorobutan-2-ol
PubChem CID102390088
Molecular FormulaC10H20ClF2O4P
Molecular Weight308.69 g/mol
Exact Mass308.08
IUPAC Name1-chloro-4-di(propan-2-yloxy)phosphoryl-4,4-difluorobutan-2-ol
SMILESCC(C)OP(=O)(OC(C)C)C(F)(F)CC(O)CCl
InChIInChI=1S/C10H20ClF2O4P/c1-7(2)16-18(15,17-8(3)4)10(12,13)5-9(14)6-11/h7-9,14H,5-6H2,1-4H3
InChIKeyGLBTUDACMVYXOJ-UHFFFAOYSA-N
XLogP3.61
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.69
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1,5-bis[di(propan-2-yloxy)phosphoryl]-1,1-difluoropentane
CID 10599039
3-di(propan-2-yloxy)phosphoryl-1,1,1-trifluoropropan-2-one
CID 134894233
2-di(propan-2-yloxy)phosphoryl-3-nitrobutan-2-ol
CID 23261420
tris[(2R)-1-chloropropan-2-yl] phosphate
CID 91827061
propan-2-yl 2,2,2-trifluoroethyl hydrogen phosphate
CID 10059393
2-[ethoxy(propan-2-yloxy)phosphoryl]propan-2-ol
CID 12012614
1,4,4,4-tetrachlorobutan-2-ol
CID 11052958
ethyl 2-di(propan-2-yloxy)phosphoryloxy-3,3,3-trifluoropropanoate
CID 610019
butan-2-yl 2,2-dichloro-2-di(propan-2-yloxy)phosphorylacetate
CID 23336335
2-chloro-2-[fluoro(propan-2-yloxy)phosphoryl]propane
CID 151495462
butan-2-yl dipropan-2-yl phosphate
CID 71379379
[dichloro-di(propan-2-yloxy)phosphorylmethyl]-di(propan-2-yloxy)phosphoryloxyphosphinate
CID 23419610

Frequently Asked Questions

What is the IUPAC name of 1-chloro-4-di(propan-2-yloxy)phosphoryl-4,4-difluorobutan-2-ol?
The IUPAC name of 1-chloro-4-di(propan-2-yloxy)phosphoryl-4,4-difluorobutan-2-ol (CID 102390088) is 1-chloro-4-di(propan-2-yloxy)phosphoryl-4,4-difluorobutan-2-ol.
What is the SMILES notation for 1-chloro-4-di(propan-2-yloxy)phosphoryl-4,4-difluorobutan-2-ol?
The canonical SMILES for 1-chloro-4-di(propan-2-yloxy)phosphoryl-4,4-difluorobutan-2-ol is CC(C)OP(=O)(OC(C)C)C(F)(F)CC(O)CCl.
What is the InChIKey of 1-chloro-4-di(propan-2-yloxy)phosphoryl-4,4-difluorobutan-2-ol?
The InChIKey is GLBTUDACMVYXOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20ClF2O4P/c1-7(2)16-18(15,17-8(3)4)10(12,13)5-9(14)6-11/h7-9,14H,5-6H2,1-4H3.
What are the key properties of 1-chloro-4-di(propan-2-yloxy)phosphoryl-4,4-difluorobutan-2-ol?
1-chloro-4-di(propan-2-yloxy)phosphoryl-4,4-difluorobutan-2-ol has a molecular weight of 308.69 g/mol, XLogP of 3.61, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-4-di(propan-2-yloxy)phosphoryl-4,4-difluorobutan-2-ol is sourced from PubChem (CID 102390088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).