N-methyl-3,3,3',3'-tetrakis(trifluoromethyl)-1,1'-spirobi[2,1λ5-benzoxaphosphole]-1-amine

C19H12F12NO2P — CID 101416815

IUPACN-methyl-3,3,3',3'-tetrakis(trifluoromethyl)-1,1'-spirobi[2,1λ5-benzoxaphosphole]-1-amine
SMILESCNP12(OC(C(F)(F)F)(C(F)(F)F)c3ccccc31)OC(C(F)(F)F)(C(F)(F)F)c1ccccc12
InChIInChI=1S/C19H12F12NO2P/c1-32-35(12-8-4-2-6-10(12)14(33-35,16(20,21)22)17(23,24)25)13-9-5-3-7-11(13)15(34-35,18(26,27)28)19(29,30)31/h2-9,32H,1H3
InChIKeyYPFNMCVNCDLCFU-UHFFFAOYSA-N
MW545.26 g/mol
LogP5.86
Rot. Bonds1

About N-methyl-3,3,3',3'-tetrakis(trifluoromethyl)-1,1'-spirobi[2,1λ5-benzoxaphosphole]-1-amine

N-methyl-3,3,3',3'-tetrakis(trifluoromethyl)-1,1'-spirobi[2,1λ5-benzoxaphosphole]-1-amine (PubChem CID 101416815) has the molecular formula C19H12F12NO2P and a molecular weight of 545.26 g/mol. Its IUPAC name is N-methyl-3,3,3',3'-tetrakis(trifluoromethyl)-1,1'-spirobi[2,1λ5-benzoxaphosphole]-1-amine.

Molecular Properties

Compound NameN-methyl-3,3,3',3'-tetrakis(trifluoromethyl)-1,1'-spirobi[2,1λ5-benzoxaphosphole]-1-amine
PubChem CID101416815
Molecular FormulaC19H12F12NO2P
Molecular Weight545.26 g/mol
Exact Mass545.04
IUPAC NameN-methyl-3,3,3',3'-tetrakis(trifluoromethyl)-1,1'-spirobi[2,1λ5-benzoxaphosphole]-1-amine
SMILESCNP12(OC(C(F)(F)F)(C(F)(F)F)c3ccccc31)OC(C(F)(F)F)(C(F)(F)F)c1ccccc12
InChIInChI=1S/C19H12F12NO2P/c1-32-35(12-8-4-2-6-10(12)14(33-35,16(20,21)22)17(23,24)25)13-9-5-3-7-11(13)15(34-35,18(26,27)28)19(29,30)31/h2-9,32H,1H3
InChIKeyYPFNMCVNCDLCFU-UHFFFAOYSA-N
XLogP5.86
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.26
LogP ≤ 55.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-Methyl-3,3,3',3'-tetrakis(trifluoromethyl)-1,1'-spirobi[2,1lambda5-benzoxaphosphole]
CID 337231
1-Phenyl-3,3,3',3'-tetrakis(trifluoromethyl)-1,1'-spirobi[2,1lambda5-benzoxaphosphole]
CID 337230
3,3,3',3'-Tetrakis(trifluoromethyl)-1,1'-spirobi[2,1-benzoxaphosphol-1-ium]
CID 6330534
1-Hydroxy-3,3,3',3'-tetrakis(trifluoromethyl)-1,1'-spirobi[2,1lambda5-benzoxaphosphole]
CID 432687
1-Benzyl-3,3,3',3'-tetrakis(trifluoromethyl)-1,1'-spirobi[2,1lambda5-benzoxaphosphole]
CID 11093258
1-Butyl-3,3,3',3'-tetrakis(trifluoromethyl)-1,1'-spirobi[2,1lambda5-benzoxaphosphole]
CID 11753431
3,3-Dimethyl-2-phenyl-3',3'-bis(trifluoromethyl)spiro[1-selena-2lambda5-phosphacyclopropane-2,1'-2,1lambda5-benzoxaphosphole]
CID 12035132
2-[2-[1,1-Dimethyl-3,3-bis(trifluoromethyl)-2,1lambda5-benzoxaphosphol-1-yl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol
CID 12973328
1-Tert-butyl-3,3,3',3'-tetrakis(trifluoromethyl)-1,1'-spirobi[2,1lambda5-benzoxaphosphole]
CID 101153199
3,3,3',3'-Tetrakis(trifluoromethyl)-1-(2,4,6-trimethylphenyl)-1,1'-spirobi[2,1lambda5-benzoxaphosphole]
CID 101153200
3,3,3',3'-Tetrakis(trifluoromethyl)-1,1'-spirobi[2,1lambda4-benzoxatellurole]
CID 337236
1,1-Diphenyl-3,3-bis(trifluoromethyl)-2,1-benzoxaphosphol-1-ium
CID 6330533

Frequently Asked Questions

What is the IUPAC name of N-methyl-3,3,3',3'-tetrakis(trifluoromethyl)-1,1'-spirobi[2,1λ5-benzoxaphosphole]-1-amine?
The IUPAC name of N-methyl-3,3,3',3'-tetrakis(trifluoromethyl)-1,1'-spirobi[2,1λ5-benzoxaphosphole]-1-amine (CID 101416815) is N-methyl-3,3,3',3'-tetrakis(trifluoromethyl)-1,1'-spirobi[2,1λ5-benzoxaphosphole]-1-amine.
What is the SMILES notation for N-methyl-3,3,3',3'-tetrakis(trifluoromethyl)-1,1'-spirobi[2,1λ5-benzoxaphosphole]-1-amine?
The canonical SMILES for N-methyl-3,3,3',3'-tetrakis(trifluoromethyl)-1,1'-spirobi[2,1λ5-benzoxaphosphole]-1-amine is CNP12(OC(C(F)(F)F)(C(F)(F)F)c3ccccc31)OC(C(F)(F)F)(C(F)(F)F)c1ccccc12.
What is the InChIKey of N-methyl-3,3,3',3'-tetrakis(trifluoromethyl)-1,1'-spirobi[2,1λ5-benzoxaphosphole]-1-amine?
The InChIKey is YPFNMCVNCDLCFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12F12NO2P/c1-32-35(12-8-4-2-6-10(12)14(33-35,16(20,21)22)17(23,24)25)13-9-5-3-7-11(13)15(34-35,18(26,27)28)19(29,30)31/h2-9,32H,1H3.
What are the key properties of N-methyl-3,3,3',3'-tetrakis(trifluoromethyl)-1,1'-spirobi[2,1λ5-benzoxaphosphole]-1-amine?
N-methyl-3,3,3',3'-tetrakis(trifluoromethyl)-1,1'-spirobi[2,1λ5-benzoxaphosphole]-1-amine has a molecular weight of 545.26 g/mol, XLogP of 5.86, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-3,3,3',3'-tetrakis(trifluoromethyl)-1,1'-spirobi[2,1λ5-benzoxaphosphole]-1-amine is sourced from PubChem (CID 101416815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).