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

C14H18F3N3O4 — CID 2795746

IUPACtert-butyl N-[2-[2-nitro-4-(trifluoromethyl)anilino]ethyl]carbamate
SMILESCC(C)(C)OC(=O)NCCNc1ccc(C(F)(F)F)cc1[N+](=O)[O-]
InChIInChI=1S/C14H18F3N3O4/c1-13(2,3)24-12(21)19-7-6-18-10-5-4-9(14(15,16)17)8-11(10)20(22)23/h4-5,8,18H,6-7H2,1-3H3,(H,19,21)
InChIKeyAFKGDSDZTRMJTA-UHFFFAOYSA-N
MW349.31 g/mol
LogP3.55
Rot. Bonds5

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

tert-butyl N-[2-[2-nitro-4-(trifluoromethyl)anilino]ethyl]carbamate (PubChem CID 2795746) has the molecular formula C14H18F3N3O4 and a molecular weight of 349.31 g/mol. Its IUPAC name is tert-butyl N-[2-[2-nitro-4-(trifluoromethyl)anilino]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[2-nitro-4-(trifluoromethyl)anilino]ethyl]carbamate
PubChem CID2795746
Molecular FormulaC14H18F3N3O4
Molecular Weight349.31 g/mol
Exact Mass349.12
IUPAC Nametert-butyl N-[2-[2-nitro-4-(trifluoromethyl)anilino]ethyl]carbamate
SMILESCC(C)(C)OC(=O)NCCNc1ccc(C(F)(F)F)cc1[N+](=O)[O-]
InChIInChI=1S/C14H18F3N3O4/c1-13(2,3)24-12(21)19-7-6-18-10-5-4-9(14(15,16)17)8-11(10)20(22)23/h4-5,8,18H,6-7H2,1-3H3,(H,19,21)
InChIKeyAFKGDSDZTRMJTA-UHFFFAOYSA-N
XLogP3.55
TPSA93.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.31
LogP ≤ 53.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze tert-butyl N-[2-[2-nitro-4-(trifluoromethyl)anilino]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-[2-(4-bromo-2-nitroanilino)ethyl]carbamate
CID 67293348
tert-butyl N-[2-[2-nitro-4-(trifluoromethyl)phenoxy]ethyl]carbamate
CID 59520387
tert-butyl N-[2-(4-cyano-2-nitroanilino)ethyl]carbamate
CID 103628265
tert-butyl N-[4-[2-nitro-4-(trifluoromethyl)phenyl]but-3-enyl]carbamate
CID 170491397
(2S)-2-(carbamoylamino)-N-[2-[2-nitro-4-(trifluoromethyl)anilino]ethyl]propanamide
CID 9277045
N-[2-(methylamino)ethyl]-3-[2-nitro-4-(trifluoromethyl)anilino]propanamide
CID 119501915
tert-butyl N-[2-(4,5-dimethyl-2-nitroanilino)ethyl]carbamate
CID 15451622
2-(4-methylphenoxy)-N-[2-[2-nitro-4-(trifluoromethyl)anilino]ethyl]acetamide
CID 9012223
2-(4-fluorophenyl)-N-[2-[2-nitro-4-(trifluoromethyl)anilino]ethyl]acetamide
CID 9276976
2,4-dimethyl-N-[2-[2-nitro-4-(trifluoromethyl)anilino]ethyl]benzamide
CID 9277009
methyl 2-[2-nitro-4-(trifluoromethyl)anilino]acetate
CID 2914645
N-butyl-2-nitro-4-(trifluoromethyl)aniline
CID 15785099

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[2-nitro-4-(trifluoromethyl)anilino]ethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[2-nitro-4-(trifluoromethyl)anilino]ethyl]carbamate (CID 2795746) is tert-butyl N-[2-[2-nitro-4-(trifluoromethyl)anilino]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[2-nitro-4-(trifluoromethyl)anilino]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[2-nitro-4-(trifluoromethyl)anilino]ethyl]carbamate is CC(C)(C)OC(=O)NCCNc1ccc(C(F)(F)F)cc1[N+](=O)[O-].
What is the InChIKey of tert-butyl N-[2-[2-nitro-4-(trifluoromethyl)anilino]ethyl]carbamate?
The InChIKey is AFKGDSDZTRMJTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18F3N3O4/c1-13(2,3)24-12(21)19-7-6-18-10-5-4-9(14(15,16)17)8-11(10)20(22)23/h4-5,8,18H,6-7H2,1-3H3,(H,19,21).
What are the key properties of tert-butyl N-[2-[2-nitro-4-(trifluoromethyl)anilino]ethyl]carbamate?
tert-butyl N-[2-[2-nitro-4-(trifluoromethyl)anilino]ethyl]carbamate has a molecular weight of 349.31 g/mol, XLogP of 3.55, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[2-nitro-4-(trifluoromethyl)anilino]ethyl]carbamate is sourced from PubChem (CID 2795746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).