benzyl N-(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)carbamate

C14H16F3NO3 — CID 18801003

IUPACbenzyl N-(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)carbamate
SMILESCC(C)C(NC(=O)OCc1ccccc1)C(=O)C(F)(F)F
InChIInChI=1S/C14H16F3NO3/c1-9(2)11(12(19)14(15,16)17)18-13(20)21-8-10-6-4-3-5-7-10/h3-7,9,11H,8H2,1-2H3,(H,18,20)
InChIKeyGPXMOZNAEBMDJW-UHFFFAOYSA-N
MW303.28 g/mol
LogP3.07
Rot. Bonds5

About benzyl N-(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)carbamate

benzyl N-(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)carbamate (PubChem CID 18801003) has the molecular formula C14H16F3NO3 and a molecular weight of 303.28 g/mol. Its IUPAC name is benzyl N-(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)carbamate.

Molecular Properties

Compound Namebenzyl N-(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)carbamate
PubChem CID18801003
Molecular FormulaC14H16F3NO3
Molecular Weight303.28 g/mol
Exact Mass303.11
IUPAC Namebenzyl N-(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)carbamate
SMILESCC(C)C(NC(=O)OCc1ccccc1)C(=O)C(F)(F)F
InChIInChI=1S/C14H16F3NO3/c1-9(2)11(12(19)14(15,16)17)18-13(20)21-8-10-6-4-3-5-7-10/h3-7,9,11H,8H2,1-2H3,(H,18,20)
InChIKeyGPXMOZNAEBMDJW-UHFFFAOYSA-N
XLogP3.07
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.28
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of benzyl N-(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)carbamate?
The IUPAC name of benzyl N-(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)carbamate (CID 18801003) is benzyl N-(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)carbamate.
What is the SMILES notation for benzyl N-(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)carbamate?
The canonical SMILES for benzyl N-(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)carbamate is CC(C)C(NC(=O)OCc1ccccc1)C(=O)C(F)(F)F.
What is the InChIKey of benzyl N-(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)carbamate?
The InChIKey is GPXMOZNAEBMDJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16F3NO3/c1-9(2)11(12(19)14(15,16)17)18-13(20)21-8-10-6-4-3-5-7-10/h3-7,9,11H,8H2,1-2H3,(H,18,20).
What are the key properties of benzyl N-(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)carbamate?
benzyl N-(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)carbamate has a molecular weight of 303.28 g/mol, XLogP of 3.07, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)carbamate is sourced from PubChem (CID 18801003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).