tert-butyl N-[2-[4-[4-chloro-3-(trifluoromethyl)phenoxy]phenyl]ethyl]-N-methylcarbamate

C21H23ClF3NO3 — CID 67775169

IUPACtert-butyl N-[2-[4-[4-chloro-3-(trifluoromethyl)phenoxy]phenyl]ethyl]-N-methylcarbamate
SMILESCN(CCc1ccc(Oc2ccc(Cl)c(C(F)(F)F)c2)cc1)C(=O)OC(C)(C)C
InChIInChI=1S/C21H23ClF3NO3/c1-20(2,3)29-19(27)26(4)12-11-14-5-7-15(8-6-14)28-16-9-10-18(22)17(13-16)21(23,24)25/h5-10,13H,11-12H2,1-4H3
InChIKeyASARNFDEBGBQPF-UHFFFAOYSA-N
MW429.87 g/mol
LogP6.56
Rot. Bonds5

About tert-butyl N-[2-[4-[4-chloro-3-(trifluoromethyl)phenoxy]phenyl]ethyl]-N-methylcarbamate

tert-butyl N-[2-[4-[4-chloro-3-(trifluoromethyl)phenoxy]phenyl]ethyl]-N-methylcarbamate (PubChem CID 67775169) has the molecular formula C21H23ClF3NO3 and a molecular weight of 429.87 g/mol. Its IUPAC name is tert-butyl N-[2-[4-[4-chloro-3-(trifluoromethyl)phenoxy]phenyl]ethyl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[4-[4-chloro-3-(trifluoromethyl)phenoxy]phenyl]ethyl]-N-methylcarbamate
PubChem CID67775169
Molecular FormulaC21H23ClF3NO3
Molecular Weight429.87 g/mol
Exact Mass429.13
IUPAC Nametert-butyl N-[2-[4-[4-chloro-3-(trifluoromethyl)phenoxy]phenyl]ethyl]-N-methylcarbamate
SMILESCN(CCc1ccc(Oc2ccc(Cl)c(C(F)(F)F)c2)cc1)C(=O)OC(C)(C)C
InChIInChI=1S/C21H23ClF3NO3/c1-20(2,3)29-19(27)26(4)12-11-14-5-7-15(8-6-14)28-16-9-10-18(22)17(13-16)21(23,24)25/h5-10,13H,11-12H2,1-4H3
InChIKeyASARNFDEBGBQPF-UHFFFAOYSA-N
XLogP6.56
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.87
LogP ≤ 56.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl N-methyl-N-[2-[4-(3-methylphenoxy)phenyl]ethyl]carbamate
CID 67952576
2-[4-[4-chloro-3-(trifluoromethyl)phenoxy]phenyl]ethanol
CID 66825529
tert-butyl N-methyl-N-[2-[4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]ethyl]carbamate
CID 11718487
2-[4-[4-chloro-3-(trifluoromethyl)phenoxy]phenyl]ethanamine
CID 86666229
tert-butyl N-[2-(4-aminophenyl)ethyl]-N-methylcarbamate
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4-[4-(bromomethyl)phenoxy]-1-chloro-2-(trifluoromethyl)benzene
CID 67775976
1-[4-[4-chloro-3-(trifluoromethyl)phenoxy]phenyl]-N-methylmethanamine
CID 67776010
tert-butyl N-[2-(4-isocyanatophenyl)ethyl]-N-methylcarbamate
CID 58108870
tert-butyl N-[2-[4-(chloromethyl)phenoxy]ethyl]-N-methylcarbamate
CID 58870313
[4-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]phenyl]boronic acid
CID 58343957
[4-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]phenyl] naphthalene-1-carboxylate
CID 68879355
N-[4-chloro-3-(trifluoromethyl)phenyl]-N'-methyl-N'-(2-pyridin-4-ylethyl)oxamide
CID 108985659

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[4-[4-chloro-3-(trifluoromethyl)phenoxy]phenyl]ethyl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[2-[4-[4-chloro-3-(trifluoromethyl)phenoxy]phenyl]ethyl]-N-methylcarbamate (CID 67775169) is tert-butyl N-[2-[4-[4-chloro-3-(trifluoromethyl)phenoxy]phenyl]ethyl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[2-[4-[4-chloro-3-(trifluoromethyl)phenoxy]phenyl]ethyl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[2-[4-[4-chloro-3-(trifluoromethyl)phenoxy]phenyl]ethyl]-N-methylcarbamate is CN(CCc1ccc(Oc2ccc(Cl)c(C(F)(F)F)c2)cc1)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[2-[4-[4-chloro-3-(trifluoromethyl)phenoxy]phenyl]ethyl]-N-methylcarbamate?
The InChIKey is ASARNFDEBGBQPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClF3NO3/c1-20(2,3)29-19(27)26(4)12-11-14-5-7-15(8-6-14)28-16-9-10-18(22)17(13-16)21(23,24)25/h5-10,13H,11-12H2,1-4H3.
What are the key properties of tert-butyl N-[2-[4-[4-chloro-3-(trifluoromethyl)phenoxy]phenyl]ethyl]-N-methylcarbamate?
tert-butyl N-[2-[4-[4-chloro-3-(trifluoromethyl)phenoxy]phenyl]ethyl]-N-methylcarbamate has a molecular weight of 429.87 g/mol, XLogP of 6.56, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[4-[4-chloro-3-(trifluoromethyl)phenoxy]phenyl]ethyl]-N-methylcarbamate is sourced from PubChem (CID 67775169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).