tert-butyl N-[2-[2-fluoro-4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]-2-oxoethyl]carbamate

C21H21F4NO4 — CID 178024723

IUPACtert-butyl N-[2-[2-fluoro-4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]-2-oxoethyl]carbamate
SMILESCC(C)(C)OC(=O)NCC(=O)c1ccc(OCc2ccc(C(F)(F)F)cc2)cc1F
InChIInChI=1S/C21H21F4NO4/c1-20(2,3)30-19(28)26-11-18(27)16-9-8-15(10-17(16)22)29-12-13-4-6-14(7-5-13)21(23,24)25/h4-10H,11-12H2,1-3H3,(H,26,28)
InChIKeyDTLAVLJDXNQJJU-UHFFFAOYSA-N
MW427.39 g/mol
LogP5.13
Rot. Bonds6

About tert-butyl N-[2-[2-fluoro-4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]-2-oxoethyl]carbamate

tert-butyl N-[2-[2-fluoro-4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]-2-oxoethyl]carbamate (PubChem CID 178024723) has the molecular formula C21H21F4NO4 and a molecular weight of 427.39 g/mol. Its IUPAC name is tert-butyl N-[2-[2-fluoro-4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]-2-oxoethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[2-fluoro-4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]-2-oxoethyl]carbamate
PubChem CID178024723
Molecular FormulaC21H21F4NO4
Molecular Weight427.39 g/mol
Exact Mass427.14
IUPAC Nametert-butyl N-[2-[2-fluoro-4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]-2-oxoethyl]carbamate
SMILESCC(C)(C)OC(=O)NCC(=O)c1ccc(OCc2ccc(C(F)(F)F)cc2)cc1F
InChIInChI=1S/C21H21F4NO4/c1-20(2,3)30-19(28)26-11-18(27)16-9-8-15(10-17(16)22)29-12-13-4-6-14(7-5-13)21(23,24)25/h4-10H,11-12H2,1-3H3,(H,26,28)
InChIKeyDTLAVLJDXNQJJU-UHFFFAOYSA-N
XLogP5.13
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.39
LogP ≤ 55.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze tert-butyl N-[2-[2-fluoro-4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]-2-oxoethyl]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

4-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-fluorobenzoic acid
CID 22314504
ethyl 2-[3-hydroxy-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]phenoxy]acetate
CID 67247207
1-tert-butyl-4-[[4-(trifluoromethyl)phenoxy]methyl]benzene
CID 171509643
tert-butyl N-[2-[4-[(Z)-1-(4-phenylmethoxyphenyl)-2-[4-(trifluoromethyl)phenyl]but-1-enyl]phenoxy]ethyl]carbamate
CID 145199731
tert-butyl N-methyl-N-[2-[4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]ethyl]carbamate
CID 11718487
[(Z)-[1-amino-2-[4-(trifluoromethyl)phenyl]ethylidene]amino] 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate
CID 10643176
[4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]oxymethyl]phenyl]methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate
CID 11004906
tert-butyl N-[2-(2-fluoro-3-pyridinyl)-2-oxoethyl]carbamate
CID 54052137
2-methyl-4-[[4-(trifluoromethyl)phenoxy]methyl]benzoic acid
CID 117220530
4-[[4-(trifluoromethyl)phenyl]methoxy]benzoic acid
CID 43214876
tert-butyl N-[2-(4-phenylmethoxyanilino)ethyl]carbamate
CID 54527689
tert-butyl N-[2-[[4-(trifluoromethyl)phenyl]methylamino]propyl]carbamate
CID 103389858

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[2-fluoro-4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]-2-oxoethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[2-fluoro-4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]-2-oxoethyl]carbamate (CID 178024723) is tert-butyl N-[2-[2-fluoro-4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]-2-oxoethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[2-fluoro-4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]-2-oxoethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[2-fluoro-4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]-2-oxoethyl]carbamate is CC(C)(C)OC(=O)NCC(=O)c1ccc(OCc2ccc(C(F)(F)F)cc2)cc1F.
What is the InChIKey of tert-butyl N-[2-[2-fluoro-4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]-2-oxoethyl]carbamate?
The InChIKey is DTLAVLJDXNQJJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F4NO4/c1-20(2,3)30-19(28)26-11-18(27)16-9-8-15(10-17(16)22)29-12-13-4-6-14(7-5-13)21(23,24)25/h4-10H,11-12H2,1-3H3,(H,26,28).
What are the key properties of tert-butyl N-[2-[2-fluoro-4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]-2-oxoethyl]carbamate?
tert-butyl N-[2-[2-fluoro-4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]-2-oxoethyl]carbamate has a molecular weight of 427.39 g/mol, XLogP of 5.13, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[2-fluoro-4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]-2-oxoethyl]carbamate is sourced from PubChem (CID 178024723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).