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

C21H22F6NO3P — CID 3073006

IUPAC3-methylbutyl N-(2-diphenylphosphoryl-1,1,1,3,3,3-hexafluoropropan-2-yl)carbamate
SMILESCC(C)CCOC(=O)NC(C(F)(F)F)(C(F)(F)F)P(=O)(c1ccccc1)c1ccccc1
InChIInChI=1S/C21H22F6NO3P/c1-15(2)13-14-31-18(29)28-19(20(22,23)24,21(25,26)27)32(30,16-9-5-3-6-10-16)17-11-7-4-8-12-17/h3-12,15H,13-14H2,1-2H3,(H,28,29)
InChIKeyRXYZJSFQYLLONF-UHFFFAOYSA-N
MW481.37 g/mol
LogP5.59
Rot. Bonds7

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

3-methylbutyl N-(2-diphenylphosphoryl-1,1,1,3,3,3-hexafluoropropan-2-yl)carbamate (PubChem CID 3073006) has the molecular formula C21H22F6NO3P and a molecular weight of 481.37 g/mol. Its IUPAC name is 3-methylbutyl N-(2-diphenylphosphoryl-1,1,1,3,3,3-hexafluoropropan-2-yl)carbamate.

Molecular Properties

Compound Name3-methylbutyl N-(2-diphenylphosphoryl-1,1,1,3,3,3-hexafluoropropan-2-yl)carbamate
PubChem CID3073006
Molecular FormulaC21H22F6NO3P
Molecular Weight481.37 g/mol
Exact Mass481.12
IUPAC Name3-methylbutyl N-(2-diphenylphosphoryl-1,1,1,3,3,3-hexafluoropropan-2-yl)carbamate
SMILESCC(C)CCOC(=O)NC(C(F)(F)F)(C(F)(F)F)P(=O)(c1ccccc1)c1ccccc1
InChIInChI=1S/C21H22F6NO3P/c1-15(2)13-14-31-18(29)28-19(20(22,23)24,21(25,26)27)32(30,16-9-5-3-6-10-16)17-11-7-4-8-12-17/h3-12,15H,13-14H2,1-2H3,(H,28,29)
InChIKeyRXYZJSFQYLLONF-UHFFFAOYSA-N
XLogP5.59
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.37
LogP ≤ 55.59
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

Carbamic acid, (1-(diphenylphosphinyl)-2,2,2-trifluoro-1-(trifluoromethyl)ethyl)-, butyl ester
CID 3073005
ethyl N-[1-(diphenylphosphoryl)-2,2,2-trifluoro-1-(trifluoromethyl)ethyl]carbamate
CID 2063395
(Diphenylphosphoryl)methyl (1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)carbamate
CID 1935289
propyl N-(2-diphenylphosphoryl-1,1,1,3,3,3-hexafluoropropan-2-yl)carbamate
CID 15001730
ethyl N-[(1R)-1-diphenylphosphoryl-2,2,3,3,4,4,5,5-octafluoropentyl]carbamate
CID 1734171
ethyl N-[(1S)-1-diphenylphosphoryl-2,2,3,3,4,4,5,5-octafluoropentyl]carbamate
CID 1734172
pentyl N-[1-(diphenylphosphoryl)-2,2,2-trifluoro-1-(trifluoromethyl)ethyl]carbamate
CID 2781221
Ethyl 1-(diphenylphosphoryl)-2,2,3,3,4,4,5,5-octafluoropentylcarbamate
CID 4175596

Frequently Asked Questions

What is the IUPAC name of 3-methylbutyl N-(2-diphenylphosphoryl-1,1,1,3,3,3-hexafluoropropan-2-yl)carbamate?
The IUPAC name of 3-methylbutyl N-(2-diphenylphosphoryl-1,1,1,3,3,3-hexafluoropropan-2-yl)carbamate (CID 3073006) is 3-methylbutyl N-(2-diphenylphosphoryl-1,1,1,3,3,3-hexafluoropropan-2-yl)carbamate.
What is the SMILES notation for 3-methylbutyl N-(2-diphenylphosphoryl-1,1,1,3,3,3-hexafluoropropan-2-yl)carbamate?
The canonical SMILES for 3-methylbutyl N-(2-diphenylphosphoryl-1,1,1,3,3,3-hexafluoropropan-2-yl)carbamate is CC(C)CCOC(=O)NC(C(F)(F)F)(C(F)(F)F)P(=O)(c1ccccc1)c1ccccc1.
What is the InChIKey of 3-methylbutyl N-(2-diphenylphosphoryl-1,1,1,3,3,3-hexafluoropropan-2-yl)carbamate?
The InChIKey is RXYZJSFQYLLONF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F6NO3P/c1-15(2)13-14-31-18(29)28-19(20(22,23)24,21(25,26)27)32(30,16-9-5-3-6-10-16)17-11-7-4-8-12-17/h3-12,15H,13-14H2,1-2H3,(H,28,29).
What are the key properties of 3-methylbutyl N-(2-diphenylphosphoryl-1,1,1,3,3,3-hexafluoropropan-2-yl)carbamate?
3-methylbutyl N-(2-diphenylphosphoryl-1,1,1,3,3,3-hexafluoropropan-2-yl)carbamate has a molecular weight of 481.37 g/mol, XLogP of 5.59, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylbutyl N-(2-diphenylphosphoryl-1,1,1,3,3,3-hexafluoropropan-2-yl)carbamate is sourced from PubChem (CID 3073006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).