3,3-bis[chloro(difluoro)methyl]-2,2,2-trimethoxy-5-phenyl-1,4,2λ5-oxazaphosphole

C13H14Cl2F4NO4P — CID 12689509

IUPAC3,3-bis[chloro(difluoro)methyl]-2,2,2-trimethoxy-5-phenyl-1,4,2λ5-oxazaphosphole
SMILESCOP1(OC)(OC)OC(c2ccccc2)=NC1(C(F)(F)Cl)C(F)(F)Cl
InChIInChI=1S/C13H14Cl2F4NO4P/c1-21-25(22-2,23-3)11(12(14,16)17,13(15,18)19)20-10(24-25)9-7-5-4-6-8-9/h4-8H,1-3H3
InChIKeyOBMUWBFBNPVKRL-UHFFFAOYSA-N
MW426.13 g/mol
LogP4.98
Rot. Bonds6

About 3,3-bis[chloro(difluoro)methyl]-2,2,2-trimethoxy-5-phenyl-1,4,2λ5-oxazaphosphole

3,3-bis[chloro(difluoro)methyl]-2,2,2-trimethoxy-5-phenyl-1,4,2λ5-oxazaphosphole (PubChem CID 12689509) has the molecular formula C13H14Cl2F4NO4P and a molecular weight of 426.13 g/mol. Its IUPAC name is 3,3-bis[chloro(difluoro)methyl]-2,2,2-trimethoxy-5-phenyl-1,4,2λ5-oxazaphosphole.

Molecular Properties

Compound Name3,3-bis[chloro(difluoro)methyl]-2,2,2-trimethoxy-5-phenyl-1,4,2λ5-oxazaphosphole
PubChem CID12689509
Molecular FormulaC13H14Cl2F4NO4P
Molecular Weight426.13 g/mol
Exact Mass425.00
IUPAC Name3,3-bis[chloro(difluoro)methyl]-2,2,2-trimethoxy-5-phenyl-1,4,2λ5-oxazaphosphole
SMILESCOP1(OC)(OC)OC(c2ccccc2)=NC1(C(F)(F)Cl)C(F)(F)Cl
InChIInChI=1S/C13H14Cl2F4NO4P/c1-21-25(22-2,23-3)11(12(14,16)17,13(15,18)19)20-10(24-25)9-7-5-4-6-8-9/h4-8H,1-3H3
InChIKeyOBMUWBFBNPVKRL-UHFFFAOYSA-N
XLogP4.98
TPSA49.28 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.13
LogP ≤ 54.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-methoxy-5-(4-methylphenyl)-2,2-diphenyl-3,3-bis(trifluoromethyl)-1,4,2λ5-oxazaphosphole
CID 23234978
3-diethoxyphosphoryl-2,2,2-triphenoxy-5-phenyl-3-(trichloromethyl)-1,4,2λ5-oxazaphosphole
CID 15372579
1,1'-biphenyl;methoxyphosphane
CID 69051753
methyl (4S,5S)-5-[chloro(difluoro)methyl]-5-phenyl-4H-1,3-oxazole-4-carboxylate
CID 102002986
3,3-dimethoxy-3,5-diphenyl-2,2-bis(trifluoromethyl)-4-(2,4,6-trimethylphenyl)-4H-1,3λ5-azaphosphole
CID 23417115
(2,2,2-trifluoro-1-methoxyethyl)benzene
CID 15275027
methyl (4S)-4-[(4-fluorophenyl)methyl]-2-phenyl-5H-1,3-oxazole-4-carboxylate
CID 11313008
methyl (4R)-4-benzyl-2-phenyl-5H-1,3-oxazole-4-carboxylate
CID 11150585
(5Z)-5-benzylidene-2-(4-methoxyphenyl)-4,4-diphenyl-1,3-oxazole
CID 14115752
methyl 4-ethyl-2,5-diphenyl-5H-1,3-oxazole-4-carboxylate
CID 571094
2-[4-[3-[4-(4,4-diethyl-5H-1,3-oxazol-2-yl)phenyl]-5-(4-phenylphenyl)phenyl]phenyl]-4,4-diethyl-5H-1,3-oxazole
CID 135250642
(5-methyl-2-phenyl-4,6-dihydro-1,3-oxazin-5-yl)methanol
CID 11745783

Frequently Asked Questions

What is the IUPAC name of 3,3-bis[chloro(difluoro)methyl]-2,2,2-trimethoxy-5-phenyl-1,4,2λ5-oxazaphosphole?
The IUPAC name of 3,3-bis[chloro(difluoro)methyl]-2,2,2-trimethoxy-5-phenyl-1,4,2λ5-oxazaphosphole (CID 12689509) is 3,3-bis[chloro(difluoro)methyl]-2,2,2-trimethoxy-5-phenyl-1,4,2λ5-oxazaphosphole.
What is the SMILES notation for 3,3-bis[chloro(difluoro)methyl]-2,2,2-trimethoxy-5-phenyl-1,4,2λ5-oxazaphosphole?
The canonical SMILES for 3,3-bis[chloro(difluoro)methyl]-2,2,2-trimethoxy-5-phenyl-1,4,2λ5-oxazaphosphole is COP1(OC)(OC)OC(c2ccccc2)=NC1(C(F)(F)Cl)C(F)(F)Cl.
What is the InChIKey of 3,3-bis[chloro(difluoro)methyl]-2,2,2-trimethoxy-5-phenyl-1,4,2λ5-oxazaphosphole?
The InChIKey is OBMUWBFBNPVKRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14Cl2F4NO4P/c1-21-25(22-2,23-3)11(12(14,16)17,13(15,18)19)20-10(24-25)9-7-5-4-6-8-9/h4-8H,1-3H3.
What are the key properties of 3,3-bis[chloro(difluoro)methyl]-2,2,2-trimethoxy-5-phenyl-1,4,2λ5-oxazaphosphole?
3,3-bis[chloro(difluoro)methyl]-2,2,2-trimethoxy-5-phenyl-1,4,2λ5-oxazaphosphole has a molecular weight of 426.13 g/mol, XLogP of 4.98, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-bis[chloro(difluoro)methyl]-2,2,2-trimethoxy-5-phenyl-1,4,2λ5-oxazaphosphole is sourced from PubChem (CID 12689509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).