2,2,2-trifluoroethyl N-[[4-(dimethylamino)phenyl]methyl]-N-ethylcarbamate

C14H19F3N2O2 — CID 60705959

IUPAC2,2,2-trifluoroethyl N-[[4-(dimethylamino)phenyl]methyl]-N-ethylcarbamate
SMILESCCN(Cc1ccc(N(C)C)cc1)C(=O)OCC(F)(F)F
InChIInChI=1S/C14H19F3N2O2/c1-4-19(13(20)21-10-14(15,16)17)9-11-5-7-12(8-6-11)18(2)3/h5-8H,4,9-10H2,1-3H3
InChIKeyQFWYWSNIHSKPAU-UHFFFAOYSA-N
MW304.31 g/mol
LogP3.27
Rot. Bonds5

About 2,2,2-trifluoroethyl N-[[4-(dimethylamino)phenyl]methyl]-N-ethylcarbamate

2,2,2-trifluoroethyl N-[[4-(dimethylamino)phenyl]methyl]-N-ethylcarbamate (PubChem CID 60705959) has the molecular formula C14H19F3N2O2 and a molecular weight of 304.31 g/mol. Its IUPAC name is 2,2,2-trifluoroethyl N-[[4-(dimethylamino)phenyl]methyl]-N-ethylcarbamate.

Molecular Properties

Compound Name2,2,2-trifluoroethyl N-[[4-(dimethylamino)phenyl]methyl]-N-ethylcarbamate
PubChem CID60705959
Molecular FormulaC14H19F3N2O2
Molecular Weight304.31 g/mol
Exact Mass304.14
IUPAC Name2,2,2-trifluoroethyl N-[[4-(dimethylamino)phenyl]methyl]-N-ethylcarbamate
SMILESCCN(Cc1ccc(N(C)C)cc1)C(=O)OCC(F)(F)F
InChIInChI=1S/C14H19F3N2O2/c1-4-19(13(20)21-10-14(15,16)17)9-11-5-7-12(8-6-11)18(2)3/h5-8H,4,9-10H2,1-3H3
InChIKeyQFWYWSNIHSKPAU-UHFFFAOYSA-N
XLogP3.27
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.31
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

2,2,2-trifluoroethyl N-[(3,4-difluorophenyl)methyl]-N-ethylcarbamate
CID 61066669
2-amino-N-[[4-(dimethylamino)phenyl]methyl]-N-ethyl-2-methylbutanamide
CID 79805312
(2R)-2-amino-N-[[4-(dimethylamino)phenyl]methyl]-N-ethylpropanamide
CID 54995849
N-[[4-(dimethylamino)phenyl]methyl]-N-ethyl-2-methylpropanamide
CID 60682717
1-(aminomethyl)-N-[[4-(dimethylamino)phenyl]methyl]-N-ethylcyclopropane-1-carboxamide
CID 115452807
(2S)-2-amino-N-[[4-(dimethylamino)phenyl]methyl]-N-ethyl-3-methylpentanamide
CID 61172861
2,2,2-trifluoroethyl N-benzyl-N-methylcarbamate
CID 65173330
3-amino-N-[[4-(dimethylamino)phenyl]methyl]-N-ethyl-2-methylpropanamide
CID 62669455
N-[[4-(dimethylamino)phenyl]methyl]-2-methyl-N-(2,2,2-trifluoroethyl)propanamide
CID 56801300
3-chloro-N-[[4-(dimethylamino)phenyl]methyl]-N-ethylpropanamide
CID 54875070
N-[[4-(dimethylamino)phenyl]methyl]-2,2,2-trifluoro-N-methylacetamide
CID 62492005
benzyl N-benzyl-N-ethylcarbamate
CID 70968693

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoroethyl N-[[4-(dimethylamino)phenyl]methyl]-N-ethylcarbamate?
The IUPAC name of 2,2,2-trifluoroethyl N-[[4-(dimethylamino)phenyl]methyl]-N-ethylcarbamate (CID 60705959) is 2,2,2-trifluoroethyl N-[[4-(dimethylamino)phenyl]methyl]-N-ethylcarbamate.
What is the SMILES notation for 2,2,2-trifluoroethyl N-[[4-(dimethylamino)phenyl]methyl]-N-ethylcarbamate?
The canonical SMILES for 2,2,2-trifluoroethyl N-[[4-(dimethylamino)phenyl]methyl]-N-ethylcarbamate is CCN(Cc1ccc(N(C)C)cc1)C(=O)OCC(F)(F)F.
What is the InChIKey of 2,2,2-trifluoroethyl N-[[4-(dimethylamino)phenyl]methyl]-N-ethylcarbamate?
The InChIKey is QFWYWSNIHSKPAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19F3N2O2/c1-4-19(13(20)21-10-14(15,16)17)9-11-5-7-12(8-6-11)18(2)3/h5-8H,4,9-10H2,1-3H3.
What are the key properties of 2,2,2-trifluoroethyl N-[[4-(dimethylamino)phenyl]methyl]-N-ethylcarbamate?
2,2,2-trifluoroethyl N-[[4-(dimethylamino)phenyl]methyl]-N-ethylcarbamate has a molecular weight of 304.31 g/mol, XLogP of 3.27, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoroethyl N-[[4-(dimethylamino)phenyl]methyl]-N-ethylcarbamate is sourced from PubChem (CID 60705959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).