2,2,2-trifluoroethyl N-[1-(4-ethoxyphenyl)ethyl]carbamate

C13H16F3NO3 — CID 60705841

IUPAC2,2,2-trifluoroethyl N-[1-(4-ethoxyphenyl)ethyl]carbamate
SMILESCCOc1ccc(C(C)NC(=O)OCC(F)(F)F)cc1
InChIInChI=1S/C13H16F3NO3/c1-3-19-11-6-4-10(5-7-11)9(2)17-12(18)20-8-13(14,15)16/h4-7,9H,3,8H2,1-2H3,(H,17,18)
InChIKeyBBNAMWDXKLFCRC-UHFFFAOYSA-N
MW291.27 g/mol
LogP3.43
Rot. Bonds5

About 2,2,2-trifluoroethyl N-[1-(4-ethoxyphenyl)ethyl]carbamate

2,2,2-trifluoroethyl N-[1-(4-ethoxyphenyl)ethyl]carbamate (PubChem CID 60705841) has the molecular formula C13H16F3NO3 and a molecular weight of 291.27 g/mol. Its IUPAC name is 2,2,2-trifluoroethyl N-[1-(4-ethoxyphenyl)ethyl]carbamate.

Molecular Properties

Compound Name2,2,2-trifluoroethyl N-[1-(4-ethoxyphenyl)ethyl]carbamate
PubChem CID60705841
Molecular FormulaC13H16F3NO3
Molecular Weight291.27 g/mol
Exact Mass291.11
IUPAC Name2,2,2-trifluoroethyl N-[1-(4-ethoxyphenyl)ethyl]carbamate
SMILESCCOc1ccc(C(C)NC(=O)OCC(F)(F)F)cc1
InChIInChI=1S/C13H16F3NO3/c1-3-19-11-6-4-10(5-7-11)9(2)17-12(18)20-8-13(14,15)16/h4-7,9H,3,8H2,1-2H3,(H,17,18)
InChIKeyBBNAMWDXKLFCRC-UHFFFAOYSA-N
XLogP3.43
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.27
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2,2,2-trifluoroethyl N-[1-(4-chlorophenyl)ethyl]carbamate
CID 65173896
1-(4-ethoxyphenyl)-3-[1-[4-(2,2,2-trifluoroethoxy)phenyl]ethyl]urea
CID 60586866
2,2,2-trifluoroethyl N-[(1R)-1-pyridin-4-ylethyl]carbamate
CID 81410693
2,2,2-trifluoroethyl N-[(1S)-1-(4-sulfamoylphenyl)ethyl]carbamate
CID 94033199
2-(4-ethoxyphenoxy)-N-[1-[4-(trifluoromethoxy)phenyl]ethyl]acetamide
CID 46547803
2-amino-N-[1-(4-ethoxyphenyl)ethyl]butanamide
CID 43713696
2-(tert-butylamino)-N-[1-(4-ethoxyphenyl)ethyl]acetamide
CID 47844270
N-[1-(4-ethoxyphenyl)ethyl]-2-[2-(trifluoromethyl)phenoxy]acetamide
CID 55607800
(2S)-2-amino-N-[1-(4-ethoxyphenyl)ethyl]-3-methylpentanamide
CID 61174084
2,2,2-trifluoroethyl N-[(1R)-1-(3-methoxyphenyl)ethyl]carbamate
CID 81373961
1-amino-N-[1-[4-(2,2,2-trifluoroethoxy)phenyl]ethyl]cyclopropane-1-carboxamide;hydrochloride
CID 119748696
2-amino-2-(4-methylphenyl)-N-[1-[4-(2,2,2-trifluoroethoxy)phenyl]ethyl]acetamide
CID 120667813

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoroethyl N-[1-(4-ethoxyphenyl)ethyl]carbamate?
The IUPAC name of 2,2,2-trifluoroethyl N-[1-(4-ethoxyphenyl)ethyl]carbamate (CID 60705841) is 2,2,2-trifluoroethyl N-[1-(4-ethoxyphenyl)ethyl]carbamate.
What is the SMILES notation for 2,2,2-trifluoroethyl N-[1-(4-ethoxyphenyl)ethyl]carbamate?
The canonical SMILES for 2,2,2-trifluoroethyl N-[1-(4-ethoxyphenyl)ethyl]carbamate is CCOc1ccc(C(C)NC(=O)OCC(F)(F)F)cc1.
What is the InChIKey of 2,2,2-trifluoroethyl N-[1-(4-ethoxyphenyl)ethyl]carbamate?
The InChIKey is BBNAMWDXKLFCRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F3NO3/c1-3-19-11-6-4-10(5-7-11)9(2)17-12(18)20-8-13(14,15)16/h4-7,9H,3,8H2,1-2H3,(H,17,18).
What are the key properties of 2,2,2-trifluoroethyl N-[1-(4-ethoxyphenyl)ethyl]carbamate?
2,2,2-trifluoroethyl N-[1-(4-ethoxyphenyl)ethyl]carbamate has a molecular weight of 291.27 g/mol, XLogP of 3.43, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoroethyl N-[1-(4-ethoxyphenyl)ethyl]carbamate is sourced from PubChem (CID 60705841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).