N-(2-diphenylphosphoryl-4-methylphenyl)-2,2,2-trifluoroacetamide

C21H17F3NO2P — CID 102411791

IUPACN-(2-diphenylphosphoryl-4-methylphenyl)-2,2,2-trifluoroacetamide
SMILESCc1ccc(NC(=O)C(F)(F)F)c(P(=O)(c2ccccc2)c2ccccc2)c1
InChIInChI=1S/C21H17F3NO2P/c1-15-12-13-18(25-20(26)21(22,23)24)19(14-15)28(27,16-8-4-2-5-9-16)17-10-6-3-7-11-17/h2-14H,1H3,(H,25,26)
InChIKeyVRNJUKOVBJHDPW-UHFFFAOYSA-N
MW403.34 g/mol
LogP4.14
Rot. Bonds4

About N-(2-diphenylphosphoryl-4-methylphenyl)-2,2,2-trifluoroacetamide

N-(2-diphenylphosphoryl-4-methylphenyl)-2,2,2-trifluoroacetamide (PubChem CID 102411791) has the molecular formula C21H17F3NO2P and a molecular weight of 403.34 g/mol. Its IUPAC name is N-(2-diphenylphosphoryl-4-methylphenyl)-2,2,2-trifluoroacetamide.

Molecular Properties

Compound NameN-(2-diphenylphosphoryl-4-methylphenyl)-2,2,2-trifluoroacetamide
PubChem CID102411791
Molecular FormulaC21H17F3NO2P
Molecular Weight403.34 g/mol
Exact Mass403.09
IUPAC NameN-(2-diphenylphosphoryl-4-methylphenyl)-2,2,2-trifluoroacetamide
SMILESCc1ccc(NC(=O)C(F)(F)F)c(P(=O)(c2ccccc2)c2ccccc2)c1
InChIInChI=1S/C21H17F3NO2P/c1-15-12-13-18(25-20(26)21(22,23)24)19(14-15)28(27,16-8-4-2-5-9-16)17-10-6-3-7-11-17/h2-14H,1H3,(H,25,26)
InChIKeyVRNJUKOVBJHDPW-UHFFFAOYSA-N
XLogP4.14
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.34
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-(2-benzoyl-4-methylphenyl)-2,2,2-trifluoroacetamide
CID 4702291
N-(2-diphenylphosphorylphenyl)acetamide
CID 71531508
2,2,2-trifluoro-N-[4-methyl-2-(3-oxo-2H-quinoxalin-2-yl)phenyl]acetamide
CID 78458748
N-[2,6-difluoro-3-[(2,2,2-trifluoroacetyl)amino]phenyl]-3-methylbenzamide
CID 174970141
2,2,2-trifluoro-N-[2-[[2-(4-methylphenoxy)acetyl]amino]phenyl]acetamide
CID 108933509
3-methyl-N-[[2-[(2,2,2-trifluoroacetyl)amino]phenyl]methyl]benzamide
CID 108934154
2,2,3,3,3-pentafluoro-N-(2-fluoro-4-methylphenyl)propanamide
CID 114038112
N-[2-(difluoromethoxy)-4-methylphenyl]-2,2,2-trifluoroacetamide;N-[3-(difluoromethoxy)-4-methylphenyl]-2,2,2-trifluoroacetamide
CID 159203655
[4-[(2,2,2-trifluoroacetyl)amino]phenyl]carbamic acid
CID 18543052
N-(2-fluoro-4-methylphenyl)-2,2-dimethylpropanamide
CID 24898894
N-(2-fluoro-4-methylphenyl)-2-methyl-2-(methylamino)propanamide
CID 62835057
1,2-bis[bis(4-methylphenyl)phosphoryl]benzene
CID 139462616

Frequently Asked Questions

What is the IUPAC name of N-(2-diphenylphosphoryl-4-methylphenyl)-2,2,2-trifluoroacetamide?
The IUPAC name of N-(2-diphenylphosphoryl-4-methylphenyl)-2,2,2-trifluoroacetamide (CID 102411791) is N-(2-diphenylphosphoryl-4-methylphenyl)-2,2,2-trifluoroacetamide.
What is the SMILES notation for N-(2-diphenylphosphoryl-4-methylphenyl)-2,2,2-trifluoroacetamide?
The canonical SMILES for N-(2-diphenylphosphoryl-4-methylphenyl)-2,2,2-trifluoroacetamide is Cc1ccc(NC(=O)C(F)(F)F)c(P(=O)(c2ccccc2)c2ccccc2)c1.
What is the InChIKey of N-(2-diphenylphosphoryl-4-methylphenyl)-2,2,2-trifluoroacetamide?
The InChIKey is VRNJUKOVBJHDPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17F3NO2P/c1-15-12-13-18(25-20(26)21(22,23)24)19(14-15)28(27,16-8-4-2-5-9-16)17-10-6-3-7-11-17/h2-14H,1H3,(H,25,26).
What are the key properties of N-(2-diphenylphosphoryl-4-methylphenyl)-2,2,2-trifluoroacetamide?
N-(2-diphenylphosphoryl-4-methylphenyl)-2,2,2-trifluoroacetamide has a molecular weight of 403.34 g/mol, XLogP of 4.14, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-diphenylphosphoryl-4-methylphenyl)-2,2,2-trifluoroacetamide is sourced from PubChem (CID 102411791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).