2,2,2-trifluoroethyl N-[4-(diethylamino)phenyl]carbamate

C13H17F3N2O2 — CID 63180338

IUPAC2,2,2-trifluoroethyl N-[4-(diethylamino)phenyl]carbamate
SMILESCCN(CC)c1ccc(NC(=O)OCC(F)(F)F)cc1
InChIInChI=1S/C13H17F3N2O2/c1-3-18(4-2)11-7-5-10(6-8-11)17-12(19)20-9-13(14,15)16/h5-8H,3-4,9H2,1-2H3,(H,17,19)
InChIKeyGKTRFZFNCVXVSJ-UHFFFAOYSA-N
MW290.29 g/mol
LogP3.64
Rot. Bonds5

About 2,2,2-trifluoroethyl N-[4-(diethylamino)phenyl]carbamate

2,2,2-trifluoroethyl N-[4-(diethylamino)phenyl]carbamate (PubChem CID 63180338) has the molecular formula C13H17F3N2O2 and a molecular weight of 290.29 g/mol. Its IUPAC name is 2,2,2-trifluoroethyl N-[4-(diethylamino)phenyl]carbamate.

Molecular Properties

Compound Name2,2,2-trifluoroethyl N-[4-(diethylamino)phenyl]carbamate
PubChem CID63180338
Molecular FormulaC13H17F3N2O2
Molecular Weight290.29 g/mol
Exact Mass290.12
IUPAC Name2,2,2-trifluoroethyl N-[4-(diethylamino)phenyl]carbamate
SMILESCCN(CC)c1ccc(NC(=O)OCC(F)(F)F)cc1
InChIInChI=1S/C13H17F3N2O2/c1-3-18(4-2)11-7-5-10(6-8-11)17-12(19)20-9-13(14,15)16/h5-8H,3-4,9H2,1-2H3,(H,17,19)
InChIKeyGKTRFZFNCVXVSJ-UHFFFAOYSA-N
XLogP3.64
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.29
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

2,2,2-trifluoroethyl N-[6-(diethylamino)-3-pyridinyl]carbamate
CID 47002275
2,2,2-trifluoroethyl N-(4-chlorophenyl)carbamate
CID 9106578
2,2,2-trifluoroethyl N-(4-ethylsulfonylphenyl)carbamate
CID 65173666
1-[4-(diethylamino)phenyl]-3-(trifluoromethyl)urea
CID 108866020
ethyl N-[4-(2,2,2-trifluoroethoxy)phenyl]carbamate
CID 60705257
[4-(diethylamino)phenyl]urea;hydrochloride
CID 140506859
2,2,2-trifluoroethyl N-[4-(pyridin-4-ylmethyl)phenyl]carbamate
CID 47092192
2,2,2-trifluoroethyl N-[4-(4-methyl-1,2,4-triazol-3-yl)phenyl]carbamate
CID 62494813
3-amino-N-[4-(diethylamino)phenyl]-2,2,3-trimethylbutanamide
CID 65265051
2,2,2-trifluoroethyl N-(4-ethoxy-3-methoxyphenyl)carbamate
CID 65173487
N-[4-(diethylamino)phenyl]-N'-(4-fluorophenyl)oxamide
CID 108512632
2,2,2-trifluoroethyl N-(2,6-diethylphenyl)carbamate
CID 39871495

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoroethyl N-[4-(diethylamino)phenyl]carbamate?
The IUPAC name of 2,2,2-trifluoroethyl N-[4-(diethylamino)phenyl]carbamate (CID 63180338) is 2,2,2-trifluoroethyl N-[4-(diethylamino)phenyl]carbamate.
What is the SMILES notation for 2,2,2-trifluoroethyl N-[4-(diethylamino)phenyl]carbamate?
The canonical SMILES for 2,2,2-trifluoroethyl N-[4-(diethylamino)phenyl]carbamate is CCN(CC)c1ccc(NC(=O)OCC(F)(F)F)cc1.
What is the InChIKey of 2,2,2-trifluoroethyl N-[4-(diethylamino)phenyl]carbamate?
The InChIKey is GKTRFZFNCVXVSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F3N2O2/c1-3-18(4-2)11-7-5-10(6-8-11)17-12(19)20-9-13(14,15)16/h5-8H,3-4,9H2,1-2H3,(H,17,19).
What are the key properties of 2,2,2-trifluoroethyl N-[4-(diethylamino)phenyl]carbamate?
2,2,2-trifluoroethyl N-[4-(diethylamino)phenyl]carbamate has a molecular weight of 290.29 g/mol, XLogP of 3.64, 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-[4-(diethylamino)phenyl]carbamate is sourced from PubChem (CID 63180338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).