benzyl N-(2-diphenylphosphoryl-1,1,1,3,3,3-hexafluoropropan-2-yl)carbamate

C23H18F6NO3P — CID 3073004

IUPACbenzyl N-(2-diphenylphosphoryl-1,1,1,3,3,3-hexafluoropropan-2-yl)carbamate
SMILESO=C(NC(C(F)(F)F)(C(F)(F)F)P(=O)(c1ccccc1)c1ccccc1)OCc1ccccc1
InChIInChI=1S/C23H18F6NO3P/c24-22(25,26)21(23(27,28)29,30-20(31)33-16-17-10-4-1-5-11-17)34(32,18-12-6-2-7-13-18)19-14-8-3-9-15-19/h1-15H,16H2,(H,30,31)
InChIKeyGZYRPVGTNHFDCN-UHFFFAOYSA-N
MW501.36 g/mol
LogP5.75
Rot. Bonds6

About benzyl N-(2-diphenylphosphoryl-1,1,1,3,3,3-hexafluoropropan-2-yl)carbamate

benzyl N-(2-diphenylphosphoryl-1,1,1,3,3,3-hexafluoropropan-2-yl)carbamate (PubChem CID 3073004) has the molecular formula C23H18F6NO3P and a molecular weight of 501.36 g/mol. Its IUPAC name is benzyl N-(2-diphenylphosphoryl-1,1,1,3,3,3-hexafluoropropan-2-yl)carbamate.

Molecular Properties

Compound Namebenzyl N-(2-diphenylphosphoryl-1,1,1,3,3,3-hexafluoropropan-2-yl)carbamate
PubChem CID3073004
Molecular FormulaC23H18F6NO3P
Molecular Weight501.36 g/mol
Exact Mass501.09
IUPAC Namebenzyl N-(2-diphenylphosphoryl-1,1,1,3,3,3-hexafluoropropan-2-yl)carbamate
SMILESO=C(NC(C(F)(F)F)(C(F)(F)F)P(=O)(c1ccccc1)c1ccccc1)OCc1ccccc1
InChIInChI=1S/C23H18F6NO3P/c24-22(25,26)21(23(27,28)29,30-20(31)33-16-17-10-4-1-5-11-17)34(32,18-12-6-2-7-13-18)19-14-8-3-9-15-19/h1-15H,16H2,(H,30,31)
InChIKeyGZYRPVGTNHFDCN-UHFFFAOYSA-N
XLogP5.75
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.36
LogP ≤ 55.75
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

methyl (2S)-3,3,3-trifluoro-2-methyl-2-(phenylmethoxycarbonylamino)propanoate
CID 102354501
benzyl N-(phenylmethoxycarbonylaminomethyl)carbamate
CID 13001569
benzyl N-(anilino-fluoro-phenylmethyl)carbamate
CID 4591645
benzyl N-[(2R)-2-dimethoxyphosphoryl-3,3-dimethylbutan-2-yl]carbamate
CID 101460306
methyl 2-(phenylmethoxycarbonylamino)-2-(trifluoromethyl)but-3-enoate
CID 14561229
(2S)-6-amino-6-oxo-2-(phenylmethoxycarbonylamino)-2-(trifluoromethyl)hexanoic acid
CID 102119263
benzyl N-(1-amino-2,2,2-trifluoroethyl)carbamate
CID 45036579
benzyl N-(2-benzyl-1,3-dihydroxypropan-2-yl)carbamate
CID 102156454
benzyl N-[(1S)-2,2,2-trifluoro-1-hydroxyethyl]carbamate
CID 825900
benzyl N-(2-cyano-1,3-difluoropropan-2-yl)carbamate
CID 118336450
methyl 2-hydroxy-3-oxo-2-(phenylmethoxycarbonylamino)butanoate
CID 101462496
benzyl N-[(2S)-1-iodo-2-methyl-3-oxobutan-2-yl]carbamate
CID 170047674

Frequently Asked Questions

What is the IUPAC name of benzyl N-(2-diphenylphosphoryl-1,1,1,3,3,3-hexafluoropropan-2-yl)carbamate?
The IUPAC name of benzyl N-(2-diphenylphosphoryl-1,1,1,3,3,3-hexafluoropropan-2-yl)carbamate (CID 3073004) is benzyl N-(2-diphenylphosphoryl-1,1,1,3,3,3-hexafluoropropan-2-yl)carbamate.
What is the SMILES notation for benzyl N-(2-diphenylphosphoryl-1,1,1,3,3,3-hexafluoropropan-2-yl)carbamate?
The canonical SMILES for benzyl N-(2-diphenylphosphoryl-1,1,1,3,3,3-hexafluoropropan-2-yl)carbamate is O=C(NC(C(F)(F)F)(C(F)(F)F)P(=O)(c1ccccc1)c1ccccc1)OCc1ccccc1.
What is the InChIKey of benzyl N-(2-diphenylphosphoryl-1,1,1,3,3,3-hexafluoropropan-2-yl)carbamate?
The InChIKey is GZYRPVGTNHFDCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18F6NO3P/c24-22(25,26)21(23(27,28)29,30-20(31)33-16-17-10-4-1-5-11-17)34(32,18-12-6-2-7-13-18)19-14-8-3-9-15-19/h1-15H,16H2,(H,30,31).
What are the key properties of benzyl N-(2-diphenylphosphoryl-1,1,1,3,3,3-hexafluoropropan-2-yl)carbamate?
benzyl N-(2-diphenylphosphoryl-1,1,1,3,3,3-hexafluoropropan-2-yl)carbamate has a molecular weight of 501.36 g/mol, XLogP of 5.75, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-(2-diphenylphosphoryl-1,1,1,3,3,3-hexafluoropropan-2-yl)carbamate is sourced from PubChem (CID 3073004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).