benzyl N-(3,3,3-trifluoro-1-methoxypropyl)carbamate

C12H14F3NO3 — CID 102220293

IUPACbenzyl N-(3,3,3-trifluoro-1-methoxypropyl)carbamate
SMILESCOC(CC(F)(F)F)NC(=O)OCc1ccccc1
InChIInChI=1S/C12H14F3NO3/c1-18-10(7-12(13,14)15)16-11(17)19-8-9-5-3-2-4-6-9/h2-6,10H,7-8H2,1H3,(H,16,17)
InChIKeyZHIXKQDXDBKZPY-UHFFFAOYSA-N
MW277.24 g/mol
LogP2.84
Rot. Bonds5

About benzyl N-(3,3,3-trifluoro-1-methoxypropyl)carbamate

benzyl N-(3,3,3-trifluoro-1-methoxypropyl)carbamate (PubChem CID 102220293) has the molecular formula C12H14F3NO3 and a molecular weight of 277.24 g/mol. Its IUPAC name is benzyl N-(3,3,3-trifluoro-1-methoxypropyl)carbamate.

Molecular Properties

Compound Namebenzyl N-(3,3,3-trifluoro-1-methoxypropyl)carbamate
PubChem CID102220293
Molecular FormulaC12H14F3NO3
Molecular Weight277.24 g/mol
Exact Mass277.09
IUPAC Namebenzyl N-(3,3,3-trifluoro-1-methoxypropyl)carbamate
SMILESCOC(CC(F)(F)F)NC(=O)OCc1ccccc1
InChIInChI=1S/C12H14F3NO3/c1-18-10(7-12(13,14)15)16-11(17)19-8-9-5-3-2-4-6-9/h2-6,10H,7-8H2,1H3,(H,16,17)
InChIKeyZHIXKQDXDBKZPY-UHFFFAOYSA-N
XLogP2.84
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.24
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of benzyl N-(3,3,3-trifluoro-1-methoxypropyl)carbamate?
The IUPAC name of benzyl N-(3,3,3-trifluoro-1-methoxypropyl)carbamate (CID 102220293) is benzyl N-(3,3,3-trifluoro-1-methoxypropyl)carbamate.
What is the SMILES notation for benzyl N-(3,3,3-trifluoro-1-methoxypropyl)carbamate?
The canonical SMILES for benzyl N-(3,3,3-trifluoro-1-methoxypropyl)carbamate is COC(CC(F)(F)F)NC(=O)OCc1ccccc1.
What is the InChIKey of benzyl N-(3,3,3-trifluoro-1-methoxypropyl)carbamate?
The InChIKey is ZHIXKQDXDBKZPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F3NO3/c1-18-10(7-12(13,14)15)16-11(17)19-8-9-5-3-2-4-6-9/h2-6,10H,7-8H2,1H3,(H,16,17).
What are the key properties of benzyl N-(3,3,3-trifluoro-1-methoxypropyl)carbamate?
benzyl N-(3,3,3-trifluoro-1-methoxypropyl)carbamate has a molecular weight of 277.24 g/mol, XLogP of 2.84, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-(3,3,3-trifluoro-1-methoxypropyl)carbamate is sourced from PubChem (CID 102220293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).