3-chloro-1-di(propan-2-yloxy)phosphoryl-3,3-difluoroprop-1-yne

C9H14ClF2O3P — CID 134922782

IUPAC3-chloro-1-di(propan-2-yloxy)phosphoryl-3,3-difluoroprop-1-yne
SMILESCC(C)OP(=O)(C#CC(F)(F)Cl)OC(C)C
InChIInChI=1S/C9H14ClF2O3P/c1-7(2)14-16(13,15-8(3)4)6-5-9(10,11)12/h7-8H,1-4H3
InChIKeySOYAKYFNTMAHLI-UHFFFAOYSA-N
MW274.63 g/mol
LogP3.82
Rot. Bonds4

About 3-chloro-1-di(propan-2-yloxy)phosphoryl-3,3-difluoroprop-1-yne

3-chloro-1-di(propan-2-yloxy)phosphoryl-3,3-difluoroprop-1-yne (PubChem CID 134922782) has the molecular formula C9H14ClF2O3P and a molecular weight of 274.63 g/mol. Its IUPAC name is 3-chloro-1-di(propan-2-yloxy)phosphoryl-3,3-difluoroprop-1-yne.

Molecular Properties

Compound Name3-chloro-1-di(propan-2-yloxy)phosphoryl-3,3-difluoroprop-1-yne
PubChem CID134922782
Molecular FormulaC9H14ClF2O3P
Molecular Weight274.63 g/mol
Exact Mass274.03
IUPAC Name3-chloro-1-di(propan-2-yloxy)phosphoryl-3,3-difluoroprop-1-yne
SMILESCC(C)OP(=O)(C#CC(F)(F)Cl)OC(C)C
InChIInChI=1S/C9H14ClF2O3P/c1-7(2)14-16(13,15-8(3)4)6-5-9(10,11)12/h7-8H,1-4H3
InChIKeySOYAKYFNTMAHLI-UHFFFAOYSA-N
XLogP3.82
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.63
LogP ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-chloro-1-di(propan-2-yloxy)phosphoryl-3,3-difluoroprop-1-yne with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-di(propan-2-yloxy)phosphoryl-3,3,4,4,5,5,5-heptafluoropent-1-yne
CID 134922874
1-di(propan-2-yloxy)phosphorylprop-1-yne
CID 23413417
1-di(propan-2-yloxy)phosphorylhex-1-yne
CID 101481080
2-chloro-2-[fluoro(propan-2-yloxy)phosphoryl]propane
CID 151495462
2-di(propan-2-yloxy)phosphorylethynylcyclopropane
CID 135068365
bis[2-di(propan-2-yloxy)phosphorylethynoxy]-oxophosphanium
CID 175516484
tert-butyl 3-di(propan-2-yloxy)phosphorylprop-2-ynoate
CID 134859473
3-di(propan-2-yloxy)phosphoryl-1,1,1-trifluoropropan-2-one
CID 134894233
trisodium;[dichloro(phosphonato)methyl]-propan-2-yloxyphosphinate
CID 15786046
(1-cyano-2,2,3,3,4,4,4-heptafluorobutyl) dipropan-2-yl phosphate
CID 23263620
chloro(trifluoro)methane;1,1-difluoroethane
CID 161180973
2-dimethylphosphoryloxypropane
CID 12572720

Frequently Asked Questions

What is the IUPAC name of 3-chloro-1-di(propan-2-yloxy)phosphoryl-3,3-difluoroprop-1-yne?
The IUPAC name of 3-chloro-1-di(propan-2-yloxy)phosphoryl-3,3-difluoroprop-1-yne (CID 134922782) is 3-chloro-1-di(propan-2-yloxy)phosphoryl-3,3-difluoroprop-1-yne.
What is the SMILES notation for 3-chloro-1-di(propan-2-yloxy)phosphoryl-3,3-difluoroprop-1-yne?
The canonical SMILES for 3-chloro-1-di(propan-2-yloxy)phosphoryl-3,3-difluoroprop-1-yne is CC(C)OP(=O)(C#CC(F)(F)Cl)OC(C)C.
What is the InChIKey of 3-chloro-1-di(propan-2-yloxy)phosphoryl-3,3-difluoroprop-1-yne?
The InChIKey is SOYAKYFNTMAHLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14ClF2O3P/c1-7(2)14-16(13,15-8(3)4)6-5-9(10,11)12/h7-8H,1-4H3.
What are the key properties of 3-chloro-1-di(propan-2-yloxy)phosphoryl-3,3-difluoroprop-1-yne?
3-chloro-1-di(propan-2-yloxy)phosphoryl-3,3-difluoroprop-1-yne has a molecular weight of 274.63 g/mol, XLogP of 3.82, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-1-di(propan-2-yloxy)phosphoryl-3,3-difluoroprop-1-yne is sourced from PubChem (CID 134922782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).