methyl N-(1,1,1-trifluoro-3-phenylpropan-2-yl)carbamate

C11H12F3NO2 — CID 10705623

IUPACmethyl N-(1,1,1-trifluoro-3-phenylpropan-2-yl)carbamate
SMILESCOC(=O)NC(Cc1ccccc1)C(F)(F)F
InChIInChI=1S/C11H12F3NO2/c1-17-10(16)15-9(11(12,13)14)7-8-5-3-2-4-6-8/h2-6,9H,7H2,1H3,(H,15,16)
InChIKeyMFRMWVGLGDFFPF-UHFFFAOYSA-N
MW247.22 g/mol
LogP2.52
Rot. Bonds3

About methyl N-(1,1,1-trifluoro-3-phenylpropan-2-yl)carbamate

methyl N-(1,1,1-trifluoro-3-phenylpropan-2-yl)carbamate (PubChem CID 10705623) has the molecular formula C11H12F3NO2 and a molecular weight of 247.22 g/mol. Its IUPAC name is methyl N-(1,1,1-trifluoro-3-phenylpropan-2-yl)carbamate.

Molecular Properties

Compound Namemethyl N-(1,1,1-trifluoro-3-phenylpropan-2-yl)carbamate
PubChem CID10705623
Molecular FormulaC11H12F3NO2
Molecular Weight247.22 g/mol
Exact Mass247.08
IUPAC Namemethyl N-(1,1,1-trifluoro-3-phenylpropan-2-yl)carbamate
SMILESCOC(=O)NC(Cc1ccccc1)C(F)(F)F
InChIInChI=1S/C11H12F3NO2/c1-17-10(16)15-9(11(12,13)14)7-8-5-3-2-4-6-8/h2-6,9H,7H2,1H3,(H,15,16)
InChIKeyMFRMWVGLGDFFPF-UHFFFAOYSA-N
XLogP2.52
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.22
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of methyl N-(1,1,1-trifluoro-3-phenylpropan-2-yl)carbamate?
The IUPAC name of methyl N-(1,1,1-trifluoro-3-phenylpropan-2-yl)carbamate (CID 10705623) is methyl N-(1,1,1-trifluoro-3-phenylpropan-2-yl)carbamate.
What is the SMILES notation for methyl N-(1,1,1-trifluoro-3-phenylpropan-2-yl)carbamate?
The canonical SMILES for methyl N-(1,1,1-trifluoro-3-phenylpropan-2-yl)carbamate is COC(=O)NC(Cc1ccccc1)C(F)(F)F.
What is the InChIKey of methyl N-(1,1,1-trifluoro-3-phenylpropan-2-yl)carbamate?
The InChIKey is MFRMWVGLGDFFPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12F3NO2/c1-17-10(16)15-9(11(12,13)14)7-8-5-3-2-4-6-8/h2-6,9H,7H2,1H3,(H,15,16).
What are the key properties of methyl N-(1,1,1-trifluoro-3-phenylpropan-2-yl)carbamate?
methyl N-(1,1,1-trifluoro-3-phenylpropan-2-yl)carbamate has a molecular weight of 247.22 g/mol, XLogP of 2.52, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-(1,1,1-trifluoro-3-phenylpropan-2-yl)carbamate is sourced from PubChem (CID 10705623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).