3-phenylpropyl N-(2,2,2-trifluoroethyl)carbamate

C12H14F3NO2 — CID 70951813

IUPAC3-phenylpropyl N-(2,2,2-trifluoroethyl)carbamate
SMILESO=C(NCC(F)(F)F)OCCCc1ccccc1
InChIInChI=1S/C12H14F3NO2/c13-12(14,15)9-16-11(17)18-8-4-7-10-5-2-1-3-6-10/h1-3,5-6H,4,7-9H2,(H,16,17)
InChIKeyOGAOJWROIXYCHQ-UHFFFAOYSA-N
MW261.24 g/mol
LogP2.91
Rot. Bonds5

About 3-phenylpropyl N-(2,2,2-trifluoroethyl)carbamate

3-phenylpropyl N-(2,2,2-trifluoroethyl)carbamate (PubChem CID 70951813) has the molecular formula C12H14F3NO2 and a molecular weight of 261.24 g/mol. Its IUPAC name is 3-phenylpropyl N-(2,2,2-trifluoroethyl)carbamate.

Molecular Properties

Compound Name3-phenylpropyl N-(2,2,2-trifluoroethyl)carbamate
PubChem CID70951813
Molecular FormulaC12H14F3NO2
Molecular Weight261.24 g/mol
Exact Mass261.10
IUPAC Name3-phenylpropyl N-(2,2,2-trifluoroethyl)carbamate
SMILESO=C(NCC(F)(F)F)OCCCc1ccccc1
InChIInChI=1S/C12H14F3NO2/c13-12(14,15)9-16-11(17)18-8-4-7-10-5-2-1-3-6-10/h1-3,5-6H,4,7-9H2,(H,16,17)
InChIKeyOGAOJWROIXYCHQ-UHFFFAOYSA-N
XLogP2.91
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.24
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-phenylpropyl N-(2,2,2-trifluoroethyl)carbamate?
The IUPAC name of 3-phenylpropyl N-(2,2,2-trifluoroethyl)carbamate (CID 70951813) is 3-phenylpropyl N-(2,2,2-trifluoroethyl)carbamate.
What is the SMILES notation for 3-phenylpropyl N-(2,2,2-trifluoroethyl)carbamate?
The canonical SMILES for 3-phenylpropyl N-(2,2,2-trifluoroethyl)carbamate is O=C(NCC(F)(F)F)OCCCc1ccccc1.
What is the InChIKey of 3-phenylpropyl N-(2,2,2-trifluoroethyl)carbamate?
The InChIKey is OGAOJWROIXYCHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F3NO2/c13-12(14,15)9-16-11(17)18-8-4-7-10-5-2-1-3-6-10/h1-3,5-6H,4,7-9H2,(H,16,17).
What are the key properties of 3-phenylpropyl N-(2,2,2-trifluoroethyl)carbamate?
3-phenylpropyl N-(2,2,2-trifluoroethyl)carbamate has a molecular weight of 261.24 g/mol, XLogP of 2.91, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenylpropyl N-(2,2,2-trifluoroethyl)carbamate is sourced from PubChem (CID 70951813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).