tert-butyl N-[(3-chlorophenyl)methyl]-N-[2-[(2,2,2-trifluoroacetyl)amino]ethyl]carbamate

C16H20ClF3N2O3 — CID 139930735

IUPACtert-butyl N-[(3-chlorophenyl)methyl]-N-[2-[(2,2,2-trifluoroacetyl)amino]ethyl]carbamate
SMILESCC(C)(C)OC(=O)N(CCNC(=O)C(F)(F)F)Cc1cccc(Cl)c1
InChIInChI=1S/C16H20ClF3N2O3/c1-15(2,3)25-14(24)22(8-7-21-13(23)16(18,19)20)10-11-5-4-6-12(17)9-11/h4-6,9H,7-8,10H2,1-3H3,(H,21,23)
InChIKeyMMVJDNBCBPPCBG-UHFFFAOYSA-N
MW380.79 g/mol
LogP3.76
Rot. Bonds5

About tert-butyl N-[(3-chlorophenyl)methyl]-N-[2-[(2,2,2-trifluoroacetyl)amino]ethyl]carbamate

tert-butyl N-[(3-chlorophenyl)methyl]-N-[2-[(2,2,2-trifluoroacetyl)amino]ethyl]carbamate (PubChem CID 139930735) has the molecular formula C16H20ClF3N2O3 and a molecular weight of 380.79 g/mol. Its IUPAC name is tert-butyl N-[(3-chlorophenyl)methyl]-N-[2-[(2,2,2-trifluoroacetyl)amino]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(3-chlorophenyl)methyl]-N-[2-[(2,2,2-trifluoroacetyl)amino]ethyl]carbamate
PubChem CID139930735
Molecular FormulaC16H20ClF3N2O3
Molecular Weight380.79 g/mol
Exact Mass380.11
IUPAC Nametert-butyl N-[(3-chlorophenyl)methyl]-N-[2-[(2,2,2-trifluoroacetyl)amino]ethyl]carbamate
SMILESCC(C)(C)OC(=O)N(CCNC(=O)C(F)(F)F)Cc1cccc(Cl)c1
InChIInChI=1S/C16H20ClF3N2O3/c1-15(2,3)25-14(24)22(8-7-21-13(23)16(18,19)20)10-11-5-4-6-12(17)9-11/h4-6,9H,7-8,10H2,1-3H3,(H,21,23)
InChIKeyMMVJDNBCBPPCBG-UHFFFAOYSA-N
XLogP3.76
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.79
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze tert-butyl N-[(3-chlorophenyl)methyl]-N-[2-[(2,2,2-trifluoroacetyl)amino]ethyl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl N-[(3-chlorophenyl)methyl]-N-(2-hydroxyethyl)carbamate
CID 25209043
tert-butyl N-(2-aminoethyl)-N-[(3-chlorophenyl)methyl]carbamate
CID 25209338
N-[2-[[2-(3-chlorophenyl)acetyl]amino]ethyl]-2,2,2-trifluoroacetamide
CID 108932591
tert-butyl N-[(4-chlorophenyl)methyl]-N-[2-(methylamino)ethyl]carbamate
CID 25209344
tert-butyl N-benzyl-N-[2-(benzylamino)ethyl]carbamate
CID 70021346
tert-butyl N-[2-(2-hydroxyethoxy)ethyl]-N-[2-[(2,2,2-trifluoroacetyl)amino]ethyl]carbamate
CID 134433312
tert-butyl N-[4-[(3-chlorophenyl)methyl-methylamino]-4-oxobutyl]carbamate
CID 51217490
tert-butyl 2-[(3-chlorophenyl)methyl-methylamino]acetate
CID 123748358
methyl 2-[[3-(bromomethyl)phenyl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate
CID 131722439
tert-butyl N-[(3-aminophenyl)methyl]-N-[3-(3-aminophenyl)propyl]carbamate
CID 129253519
tert-butyl N-[2-[[N-[(3-chlorophenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]ethyl]carbamate;hydroiodide
CID 111306014
tert-butyl N-[3-(3-chlorophenyl)-2-oxopropyl]carbamate
CID 59029504

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3-chlorophenyl)methyl]-N-[2-[(2,2,2-trifluoroacetyl)amino]ethyl]carbamate?
The IUPAC name of tert-butyl N-[(3-chlorophenyl)methyl]-N-[2-[(2,2,2-trifluoroacetyl)amino]ethyl]carbamate (CID 139930735) is tert-butyl N-[(3-chlorophenyl)methyl]-N-[2-[(2,2,2-trifluoroacetyl)amino]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[(3-chlorophenyl)methyl]-N-[2-[(2,2,2-trifluoroacetyl)amino]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[(3-chlorophenyl)methyl]-N-[2-[(2,2,2-trifluoroacetyl)amino]ethyl]carbamate is CC(C)(C)OC(=O)N(CCNC(=O)C(F)(F)F)Cc1cccc(Cl)c1.
What is the InChIKey of tert-butyl N-[(3-chlorophenyl)methyl]-N-[2-[(2,2,2-trifluoroacetyl)amino]ethyl]carbamate?
The InChIKey is MMVJDNBCBPPCBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20ClF3N2O3/c1-15(2,3)25-14(24)22(8-7-21-13(23)16(18,19)20)10-11-5-4-6-12(17)9-11/h4-6,9H,7-8,10H2,1-3H3,(H,21,23).
What are the key properties of tert-butyl N-[(3-chlorophenyl)methyl]-N-[2-[(2,2,2-trifluoroacetyl)amino]ethyl]carbamate?
tert-butyl N-[(3-chlorophenyl)methyl]-N-[2-[(2,2,2-trifluoroacetyl)amino]ethyl]carbamate has a molecular weight of 380.79 g/mol, XLogP of 3.76, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3-chlorophenyl)methyl]-N-[2-[(2,2,2-trifluoroacetyl)amino]ethyl]carbamate is sourced from PubChem (CID 139930735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).