methyl N-phenyl-N-(3,3,3-trifluoro-1-phenylpropoxy)carbamate

C17H16F3NO3 — CID 102231991

IUPACmethyl N-phenyl-N-(3,3,3-trifluoro-1-phenylpropoxy)carbamate
SMILESCOC(=O)N(OC(CC(F)(F)F)c1ccccc1)c1ccccc1
InChIInChI=1S/C17H16F3NO3/c1-23-16(22)21(14-10-6-3-7-11-14)24-15(12-17(18,19)20)13-8-4-2-5-9-13/h2-11,15H,12H2,1H3
InChIKeyVLYFQSUCSTVFSJ-UHFFFAOYSA-N
MW339.31 g/mol
LogP4.88
Rot. Bonds5

About methyl N-phenyl-N-(3,3,3-trifluoro-1-phenylpropoxy)carbamate

methyl N-phenyl-N-(3,3,3-trifluoro-1-phenylpropoxy)carbamate (PubChem CID 102231991) has the molecular formula C17H16F3NO3 and a molecular weight of 339.31 g/mol. Its IUPAC name is methyl N-phenyl-N-(3,3,3-trifluoro-1-phenylpropoxy)carbamate.

Molecular Properties

Compound Namemethyl N-phenyl-N-(3,3,3-trifluoro-1-phenylpropoxy)carbamate
PubChem CID102231991
Molecular FormulaC17H16F3NO3
Molecular Weight339.31 g/mol
Exact Mass339.11
IUPAC Namemethyl N-phenyl-N-(3,3,3-trifluoro-1-phenylpropoxy)carbamate
SMILESCOC(=O)N(OC(CC(F)(F)F)c1ccccc1)c1ccccc1
InChIInChI=1S/C17H16F3NO3/c1-23-16(22)21(14-10-6-3-7-11-14)24-15(12-17(18,19)20)13-8-4-2-5-9-13/h2-11,15H,12H2,1H3
InChIKeyVLYFQSUCSTVFSJ-UHFFFAOYSA-N
XLogP4.88
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.31
LogP ≤ 54.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl N-phenyl-N-(3,3,3-trifluoro-1-phenylpropoxy)carbamate?
The IUPAC name of methyl N-phenyl-N-(3,3,3-trifluoro-1-phenylpropoxy)carbamate (CID 102231991) is methyl N-phenyl-N-(3,3,3-trifluoro-1-phenylpropoxy)carbamate.
What is the SMILES notation for methyl N-phenyl-N-(3,3,3-trifluoro-1-phenylpropoxy)carbamate?
The canonical SMILES for methyl N-phenyl-N-(3,3,3-trifluoro-1-phenylpropoxy)carbamate is COC(=O)N(OC(CC(F)(F)F)c1ccccc1)c1ccccc1.
What is the InChIKey of methyl N-phenyl-N-(3,3,3-trifluoro-1-phenylpropoxy)carbamate?
The InChIKey is VLYFQSUCSTVFSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16F3NO3/c1-23-16(22)21(14-10-6-3-7-11-14)24-15(12-17(18,19)20)13-8-4-2-5-9-13/h2-11,15H,12H2,1H3.
What are the key properties of methyl N-phenyl-N-(3,3,3-trifluoro-1-phenylpropoxy)carbamate?
methyl N-phenyl-N-(3,3,3-trifluoro-1-phenylpropoxy)carbamate has a molecular weight of 339.31 g/mol, XLogP of 4.88, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-phenyl-N-(3,3,3-trifluoro-1-phenylpropoxy)carbamate is sourced from PubChem (CID 102231991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).