tert-butyl 4-fluoro-3-[2-(2,2,2-trifluoroethylamino)ethyl]benzoate

C15H19F4NO2 — CID 139824302

IUPACtert-butyl 4-fluoro-3-[2-(2,2,2-trifluoroethylamino)ethyl]benzoate
SMILESCC(C)(C)OC(=O)c1ccc(F)c(CCNCC(F)(F)F)c1
InChIInChI=1S/C15H19F4NO2/c1-14(2,3)22-13(21)11-4-5-12(16)10(8-11)6-7-20-9-15(17,18)19/h4-5,8,20H,6-7,9H2,1-3H3
InChIKeyNMWSDWONOKTEIO-UHFFFAOYSA-N
MW321.31 g/mol
LogP3.48
Rot. Bonds5

About tert-butyl 4-fluoro-3-[2-(2,2,2-trifluoroethylamino)ethyl]benzoate

tert-butyl 4-fluoro-3-[2-(2,2,2-trifluoroethylamino)ethyl]benzoate (PubChem CID 139824302) has the molecular formula C15H19F4NO2 and a molecular weight of 321.31 g/mol. Its IUPAC name is tert-butyl 4-fluoro-3-[2-(2,2,2-trifluoroethylamino)ethyl]benzoate.

Molecular Properties

Compound Nametert-butyl 4-fluoro-3-[2-(2,2,2-trifluoroethylamino)ethyl]benzoate
PubChem CID139824302
Molecular FormulaC15H19F4NO2
Molecular Weight321.31 g/mol
Exact Mass321.14
IUPAC Nametert-butyl 4-fluoro-3-[2-(2,2,2-trifluoroethylamino)ethyl]benzoate
SMILESCC(C)(C)OC(=O)c1ccc(F)c(CCNCC(F)(F)F)c1
InChIInChI=1S/C15H19F4NO2/c1-14(2,3)22-13(21)11-4-5-12(16)10(8-11)6-7-20-9-15(17,18)19/h4-5,8,20H,6-7,9H2,1-3H3
InChIKeyNMWSDWONOKTEIO-UHFFFAOYSA-N
XLogP3.48
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.31
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze tert-butyl 4-fluoro-3-[2-(2,2,2-trifluoroethylamino)ethyl]benzoate 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 4-amino-3-(2,2,2-trifluoroethylamino)benzoate
CID 176905565
tert-butyl 4-fluoro-3-formamidobenzoate
CID 168652276
3-[2-(2,5-difluorophenyl)ethylamino]-2,2-dimethylpropan-1-ol
CID 115135457
1-N-[2-(5-bromo-2-fluorophenyl)ethyl]-2-methylpropane-1,2-diamine
CID 115136189
tert-butyl 4-[2-(aminomethylamino)ethyl]benzoate
CID 57370866
tert-butyl 3-fluoro-4-(2-methoxy-2-oxoethyl)sulfanylbenzoate
CID 68960105
2-[2-[5-[(2-methylpropan-2-yl)oxycarbonyl]-2-(2,2,2-trifluoroacetyl)oxyphenyl]ethoxy]acetic acid
CID 70041682
4-fluoro-3-propylbenzoic acid
CID 11745258
methyl 4-fluoro-3-[1-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-ylamino]benzoate
CID 103388148
4-fluoro-3-[[2-(2-methylphenyl)ethylamino]methyl]benzoic acid
CID 107453066
tert-butyl 4-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate
CID 167735853
ethyl 2-[2-(5-chloro-2-fluorophenyl)ethylamino]acetate
CID 115257506

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-fluoro-3-[2-(2,2,2-trifluoroethylamino)ethyl]benzoate?
The IUPAC name of tert-butyl 4-fluoro-3-[2-(2,2,2-trifluoroethylamino)ethyl]benzoate (CID 139824302) is tert-butyl 4-fluoro-3-[2-(2,2,2-trifluoroethylamino)ethyl]benzoate.
What is the SMILES notation for tert-butyl 4-fluoro-3-[2-(2,2,2-trifluoroethylamino)ethyl]benzoate?
The canonical SMILES for tert-butyl 4-fluoro-3-[2-(2,2,2-trifluoroethylamino)ethyl]benzoate is CC(C)(C)OC(=O)c1ccc(F)c(CCNCC(F)(F)F)c1.
What is the InChIKey of tert-butyl 4-fluoro-3-[2-(2,2,2-trifluoroethylamino)ethyl]benzoate?
The InChIKey is NMWSDWONOKTEIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19F4NO2/c1-14(2,3)22-13(21)11-4-5-12(16)10(8-11)6-7-20-9-15(17,18)19/h4-5,8,20H,6-7,9H2,1-3H3.
What are the key properties of tert-butyl 4-fluoro-3-[2-(2,2,2-trifluoroethylamino)ethyl]benzoate?
tert-butyl 4-fluoro-3-[2-(2,2,2-trifluoroethylamino)ethyl]benzoate has a molecular weight of 321.31 g/mol, XLogP of 3.48, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-fluoro-3-[2-(2,2,2-trifluoroethylamino)ethyl]benzoate is sourced from PubChem (CID 139824302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).