benzyl N-(3,3,3-trifluoro-2-formyl-2-methylpropyl)carbamate

C13H14F3NO3 — CID 10913233

IUPACbenzyl N-(3,3,3-trifluoro-2-formyl-2-methylpropyl)carbamate
SMILESCC(C=O)(CNC(=O)OCc1ccccc1)C(F)(F)F
InChIInChI=1S/C13H14F3NO3/c1-12(9-18,13(14,15)16)8-17-11(19)20-7-10-5-3-2-4-6-10/h2-6,9H,7-8H2,1H3,(H,17,19)
InChIKeyOUNZOMOAXPERMQ-UHFFFAOYSA-N
MW289.25 g/mol
LogP2.68
Rot. Bonds5

About benzyl N-(3,3,3-trifluoro-2-formyl-2-methylpropyl)carbamate

benzyl N-(3,3,3-trifluoro-2-formyl-2-methylpropyl)carbamate (PubChem CID 10913233) has the molecular formula C13H14F3NO3 and a molecular weight of 289.25 g/mol. Its IUPAC name is benzyl N-(3,3,3-trifluoro-2-formyl-2-methylpropyl)carbamate.

Molecular Properties

Compound Namebenzyl N-(3,3,3-trifluoro-2-formyl-2-methylpropyl)carbamate
PubChem CID10913233
Molecular FormulaC13H14F3NO3
Molecular Weight289.25 g/mol
Exact Mass289.09
IUPAC Namebenzyl N-(3,3,3-trifluoro-2-formyl-2-methylpropyl)carbamate
SMILESCC(C=O)(CNC(=O)OCc1ccccc1)C(F)(F)F
InChIInChI=1S/C13H14F3NO3/c1-12(9-18,13(14,15)16)8-17-11(19)20-7-10-5-3-2-4-6-10/h2-6,9H,7-8H2,1H3,(H,17,19)
InChIKeyOUNZOMOAXPERMQ-UHFFFAOYSA-N
XLogP2.68
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.25
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

benzyl N-(2,2-dimethylpropyl)carbamate
CID 10846637
benzyl N-(3-amino-2,2-dimethylpropyl)carbamate
CID 5001228
methyl 2,2-dimethyl-3-(phenylmethoxycarbonylamino)propanoate
CID 15042555
benzyl N-(2-isocyano-2-methylpropyl)carbamate
CID 66524050
benzyl N-[2-(4-bromophenyl)-2-hydroxypropyl]carbamate
CID 110291658
benzyl N-(2-ethyl-2-hydroxybutyl)carbamate
CID 65112360
benzyl N-[(E,2S)-4-ethoxy-2-hydroxy-2-(trifluoromethyl)but-3-enyl]carbamate
CID 2314318
benzyl N-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)carbamate
CID 103835599
benzyl N-[2-[3-(aminomethyl)phenyl]-2-methylpropyl]carbamate
CID 90916438
benzyl N-(phenylmethoxycarbonylaminomethyl)carbamate
CID 13001569
methyl (2S)-3,3,3-trifluoro-2-methyl-2-(phenylmethoxycarbonylamino)propanoate
CID 102354501
benzyl N-[(2S)-2-aminopropyl]carbamate;2,2,2-trifluoroacetic acid
CID 172757752

Frequently Asked Questions

What is the IUPAC name of benzyl N-(3,3,3-trifluoro-2-formyl-2-methylpropyl)carbamate?
The IUPAC name of benzyl N-(3,3,3-trifluoro-2-formyl-2-methylpropyl)carbamate (CID 10913233) is benzyl N-(3,3,3-trifluoro-2-formyl-2-methylpropyl)carbamate.
What is the SMILES notation for benzyl N-(3,3,3-trifluoro-2-formyl-2-methylpropyl)carbamate?
The canonical SMILES for benzyl N-(3,3,3-trifluoro-2-formyl-2-methylpropyl)carbamate is CC(C=O)(CNC(=O)OCc1ccccc1)C(F)(F)F.
What is the InChIKey of benzyl N-(3,3,3-trifluoro-2-formyl-2-methylpropyl)carbamate?
The InChIKey is OUNZOMOAXPERMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F3NO3/c1-12(9-18,13(14,15)16)8-17-11(19)20-7-10-5-3-2-4-6-10/h2-6,9H,7-8H2,1H3,(H,17,19).
What are the key properties of benzyl N-(3,3,3-trifluoro-2-formyl-2-methylpropyl)carbamate?
benzyl N-(3,3,3-trifluoro-2-formyl-2-methylpropyl)carbamate has a molecular weight of 289.25 g/mol, XLogP of 2.68, 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-2-formyl-2-methylpropyl)carbamate is sourced from PubChem (CID 10913233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).