tert-butyl N-[2-[N-acetyl-4-(trifluoromethyl)anilino]ethyl]carbamate

C16H21F3N2O3 — CID 113061526

IUPACtert-butyl N-[2-[N-acetyl-4-(trifluoromethyl)anilino]ethyl]carbamate
SMILESCC(=O)N(CCNC(=O)OC(C)(C)C)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C16H21F3N2O3/c1-11(22)21(10-9-20-14(23)24-15(2,3)4)13-7-5-12(6-8-13)16(17,18)19/h5-8H,9-10H2,1-4H3,(H,20,23)
InChIKeyXRQWTADXUMYBDZ-UHFFFAOYSA-N
MW346.35 g/mol
LogP3.58
Rot. Bonds4

About tert-butyl N-[2-[N-acetyl-4-(trifluoromethyl)anilino]ethyl]carbamate

tert-butyl N-[2-[N-acetyl-4-(trifluoromethyl)anilino]ethyl]carbamate (PubChem CID 113061526) has the molecular formula C16H21F3N2O3 and a molecular weight of 346.35 g/mol. Its IUPAC name is tert-butyl N-[2-[N-acetyl-4-(trifluoromethyl)anilino]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[N-acetyl-4-(trifluoromethyl)anilino]ethyl]carbamate
PubChem CID113061526
Molecular FormulaC16H21F3N2O3
Molecular Weight346.35 g/mol
Exact Mass346.15
IUPAC Nametert-butyl N-[2-[N-acetyl-4-(trifluoromethyl)anilino]ethyl]carbamate
SMILESCC(=O)N(CCNC(=O)OC(C)(C)C)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C16H21F3N2O3/c1-11(22)21(10-9-20-14(23)24-15(2,3)4)13-7-5-12(6-8-13)16(17,18)19/h5-8H,9-10H2,1-4H3,(H,20,23)
InChIKeyXRQWTADXUMYBDZ-UHFFFAOYSA-N
XLogP3.58
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.35
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl N-[2-(N-acetyl-4-cyanoanilino)ethyl]carbamate
CID 113064370
N-[2-(N,4-diacetylanilino)ethyl]-4-(trifluoromethyl)benzamide
CID 113061679
ethyl 4-[acetyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]benzoate
CID 113063271
N-[2-(N-acetyl-4-fluoroanilino)ethyl]-4-(trifluoromethyl)benzamide
CID 113059333
N-[2-[N-acetyl-4-(trifluoromethyl)anilino]ethyl]-4-chlorobenzamide
CID 113061512
tert-butyl N-[2-(N-acetyl-3-chloro-4-methylanilino)ethyl]carbamate
CID 113060024
N-[2-[N-acetyl-4-(trifluoromethyl)anilino]ethyl]pentanamide
CID 113061483
tert-butyl N-[2-(N-acetyl-3,4-dimethoxyanilino)ethyl]carbamate
CID 113061339
methyl N-[2-(N-acetyl-4-fluoroanilino)ethyl]carbamate
CID 113059341
N-[2-[N-acetyl-4-(trifluoromethyl)anilino]ethyl]-2-(4-methylphenyl)acetamide
CID 113061521
N-[2-(methanesulfonamido)ethyl]-N-[4-(trifluoromethyl)phenyl]acetamide
CID 113061531
tert-butyl N-[2-[N-acetyl-4-(4-methylpiperidin-1-yl)anilino]ethyl]carbamate
CID 113062437

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[N-acetyl-4-(trifluoromethyl)anilino]ethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[N-acetyl-4-(trifluoromethyl)anilino]ethyl]carbamate (CID 113061526) is tert-butyl N-[2-[N-acetyl-4-(trifluoromethyl)anilino]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[N-acetyl-4-(trifluoromethyl)anilino]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[N-acetyl-4-(trifluoromethyl)anilino]ethyl]carbamate is CC(=O)N(CCNC(=O)OC(C)(C)C)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of tert-butyl N-[2-[N-acetyl-4-(trifluoromethyl)anilino]ethyl]carbamate?
The InChIKey is XRQWTADXUMYBDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21F3N2O3/c1-11(22)21(10-9-20-14(23)24-15(2,3)4)13-7-5-12(6-8-13)16(17,18)19/h5-8H,9-10H2,1-4H3,(H,20,23).
What are the key properties of tert-butyl N-[2-[N-acetyl-4-(trifluoromethyl)anilino]ethyl]carbamate?
tert-butyl N-[2-[N-acetyl-4-(trifluoromethyl)anilino]ethyl]carbamate has a molecular weight of 346.35 g/mol, XLogP of 3.58, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[N-acetyl-4-(trifluoromethyl)anilino]ethyl]carbamate is sourced from PubChem (CID 113061526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).