2,2,2-trifluoroethyl N-[(3,4-difluorophenyl)methyl]-N-ethylcarbamate

C12H12F5NO2 — CID 61066669

IUPAC2,2,2-trifluoroethyl N-[(3,4-difluorophenyl)methyl]-N-ethylcarbamate
SMILESCCN(Cc1ccc(F)c(F)c1)C(=O)OCC(F)(F)F
InChIInChI=1S/C12H12F5NO2/c1-2-18(11(19)20-7-12(15,16)17)6-8-3-4-9(13)10(14)5-8/h3-5H,2,6-7H2,1H3
InChIKeyBGGKOFOKEKXKNB-UHFFFAOYSA-N
MW297.22 g/mol
LogP3.49
Rot. Bonds4

About 2,2,2-trifluoroethyl N-[(3,4-difluorophenyl)methyl]-N-ethylcarbamate

2,2,2-trifluoroethyl N-[(3,4-difluorophenyl)methyl]-N-ethylcarbamate (PubChem CID 61066669) has the molecular formula C12H12F5NO2 and a molecular weight of 297.22 g/mol. Its IUPAC name is 2,2,2-trifluoroethyl N-[(3,4-difluorophenyl)methyl]-N-ethylcarbamate.

Molecular Properties

Compound Name2,2,2-trifluoroethyl N-[(3,4-difluorophenyl)methyl]-N-ethylcarbamate
PubChem CID61066669
Molecular FormulaC12H12F5NO2
Molecular Weight297.22 g/mol
Exact Mass297.08
IUPAC Name2,2,2-trifluoroethyl N-[(3,4-difluorophenyl)methyl]-N-ethylcarbamate
SMILESCCN(Cc1ccc(F)c(F)c1)C(=O)OCC(F)(F)F
InChIInChI=1S/C12H12F5NO2/c1-2-18(11(19)20-7-12(15,16)17)6-8-3-4-9(13)10(14)5-8/h3-5H,2,6-7H2,1H3
InChIKeyBGGKOFOKEKXKNB-UHFFFAOYSA-N
XLogP3.49
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.22
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoroethyl N-[(3,4-difluorophenyl)methyl]-N-ethylcarbamate?
The IUPAC name of 2,2,2-trifluoroethyl N-[(3,4-difluorophenyl)methyl]-N-ethylcarbamate (CID 61066669) is 2,2,2-trifluoroethyl N-[(3,4-difluorophenyl)methyl]-N-ethylcarbamate.
What is the SMILES notation for 2,2,2-trifluoroethyl N-[(3,4-difluorophenyl)methyl]-N-ethylcarbamate?
The canonical SMILES for 2,2,2-trifluoroethyl N-[(3,4-difluorophenyl)methyl]-N-ethylcarbamate is CCN(Cc1ccc(F)c(F)c1)C(=O)OCC(F)(F)F.
What is the InChIKey of 2,2,2-trifluoroethyl N-[(3,4-difluorophenyl)methyl]-N-ethylcarbamate?
The InChIKey is BGGKOFOKEKXKNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F5NO2/c1-2-18(11(19)20-7-12(15,16)17)6-8-3-4-9(13)10(14)5-8/h3-5H,2,6-7H2,1H3.
What are the key properties of 2,2,2-trifluoroethyl N-[(3,4-difluorophenyl)methyl]-N-ethylcarbamate?
2,2,2-trifluoroethyl N-[(3,4-difluorophenyl)methyl]-N-ethylcarbamate has a molecular weight of 297.22 g/mol, XLogP of 3.49, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoroethyl N-[(3,4-difluorophenyl)methyl]-N-ethylcarbamate is sourced from PubChem (CID 61066669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).