ethyl N-(1-diphenylphosphoryl-2,2,3,3,4,4,5,5,6,6,7,7-dodecafluorotetradecyl)carbamate

C29H32F12NO3P — CID 100957729

IUPACethyl N-(1-diphenylphosphoryl-2,2,3,3,4,4,5,5,6,6,7,7-dodecafluorotetradecyl)carbamate
SMILESCCCCCCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(NC(=O)OCC)P(=O)(c1ccccc1)c1ccccc1
InChIInChI=1S/C29H32F12NO3P/c1-3-5-6-7-14-19-24(30,31)26(34,35)28(38,39)29(40,41)27(36,37)25(32,33)22(42-23(43)45-4-2)46(44,20-15-10-8-11-16-20)21-17-12-9-13-18-21/h8-13,15-18,22H,3-7,14,19H2,1-2H3,(H,42,43)
InChIKeyHCRBYVLQQWWIDZ-UHFFFAOYSA-N
MW701.53 g/mol
LogP9.24
Rot. Bonds17

About ethyl N-(1-diphenylphosphoryl-2,2,3,3,4,4,5,5,6,6,7,7-dodecafluorotetradecyl)carbamate

ethyl N-(1-diphenylphosphoryl-2,2,3,3,4,4,5,5,6,6,7,7-dodecafluorotetradecyl)carbamate (PubChem CID 100957729) has the molecular formula C29H32F12NO3P and a molecular weight of 701.53 g/mol. Its IUPAC name is ethyl N-(1-diphenylphosphoryl-2,2,3,3,4,4,5,5,6,6,7,7-dodecafluorotetradecyl)carbamate.

Molecular Properties

Compound Nameethyl N-(1-diphenylphosphoryl-2,2,3,3,4,4,5,5,6,6,7,7-dodecafluorotetradecyl)carbamate
PubChem CID100957729
Molecular FormulaC29H32F12NO3P
Molecular Weight701.53 g/mol
Exact Mass701.19
IUPAC Nameethyl N-(1-diphenylphosphoryl-2,2,3,3,4,4,5,5,6,6,7,7-dodecafluorotetradecyl)carbamate
SMILESCCCCCCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(NC(=O)OCC)P(=O)(c1ccccc1)c1ccccc1
InChIInChI=1S/C29H32F12NO3P/c1-3-5-6-7-14-19-24(30,31)26(34,35)28(38,39)29(40,41)27(36,37)25(32,33)22(42-23(43)45-4-2)46(44,20-15-10-8-11-16-20)21-17-12-9-13-18-21/h8-13,15-18,22H,3-7,14,19H2,1-2H3,(H,42,43)
InChIKeyHCRBYVLQQWWIDZ-UHFFFAOYSA-N
XLogP9.24
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds17
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500701.53
LogP ≤ 59.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl N-(1-diphenylphosphoryl-2,2,3,3,4,4,5,5,6,6,7,7-dodecafluorotetradecyl)carbamate?
The IUPAC name of ethyl N-(1-diphenylphosphoryl-2,2,3,3,4,4,5,5,6,6,7,7-dodecafluorotetradecyl)carbamate (CID 100957729) is ethyl N-(1-diphenylphosphoryl-2,2,3,3,4,4,5,5,6,6,7,7-dodecafluorotetradecyl)carbamate.
What is the SMILES notation for ethyl N-(1-diphenylphosphoryl-2,2,3,3,4,4,5,5,6,6,7,7-dodecafluorotetradecyl)carbamate?
The canonical SMILES for ethyl N-(1-diphenylphosphoryl-2,2,3,3,4,4,5,5,6,6,7,7-dodecafluorotetradecyl)carbamate is CCCCCCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(NC(=O)OCC)P(=O)(c1ccccc1)c1ccccc1.
What is the InChIKey of ethyl N-(1-diphenylphosphoryl-2,2,3,3,4,4,5,5,6,6,7,7-dodecafluorotetradecyl)carbamate?
The InChIKey is HCRBYVLQQWWIDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32F12NO3P/c1-3-5-6-7-14-19-24(30,31)26(34,35)28(38,39)29(40,41)27(36,37)25(32,33)22(42-23(43)45-4-2)46(44,20-15-10-8-11-16-20)21-17-12-9-13-18-21/h8-13,15-18,22H,3-7,14,19H2,1-2H3,(H,42,43).
What are the key properties of ethyl N-(1-diphenylphosphoryl-2,2,3,3,4,4,5,5,6,6,7,7-dodecafluorotetradecyl)carbamate?
ethyl N-(1-diphenylphosphoryl-2,2,3,3,4,4,5,5,6,6,7,7-dodecafluorotetradecyl)carbamate has a molecular weight of 701.53 g/mol, XLogP of 9.24, 17 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-(1-diphenylphosphoryl-2,2,3,3,4,4,5,5,6,6,7,7-dodecafluorotetradecyl)carbamate is sourced from PubChem (CID 100957729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).