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

C20H22F3NO2 — CID 141357743

IUPACtert-butyl N-[2-[4-[4-(trifluoromethyl)phenyl]phenyl]ethyl]carbamate
SMILESCC(C)(C)OC(=O)NCCc1ccc(-c2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C20H22F3NO2/c1-19(2,3)26-18(25)24-13-12-14-4-6-15(7-5-14)16-8-10-17(11-9-16)20(21,22)23/h4-11H,12-13H2,1-3H3,(H,24,25)
InChIKeyRPAUTSNAWOYGIJ-UHFFFAOYSA-N
MW365.40 g/mol
LogP5.44
Rot. Bonds4

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

tert-butyl N-[2-[4-[4-(trifluoromethyl)phenyl]phenyl]ethyl]carbamate (PubChem CID 141357743) has the molecular formula C20H22F3NO2 and a molecular weight of 365.40 g/mol. Its IUPAC name is tert-butyl N-[2-[4-[4-(trifluoromethyl)phenyl]phenyl]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[4-[4-(trifluoromethyl)phenyl]phenyl]ethyl]carbamate
PubChem CID141357743
Molecular FormulaC20H22F3NO2
Molecular Weight365.40 g/mol
Exact Mass365.16
IUPAC Nametert-butyl N-[2-[4-[4-(trifluoromethyl)phenyl]phenyl]ethyl]carbamate
SMILESCC(C)(C)OC(=O)NCCc1ccc(-c2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C20H22F3NO2/c1-19(2,3)26-18(25)24-13-12-14-4-6-15(7-5-14)16-8-10-17(11-9-16)20(21,22)23/h4-11H,12-13H2,1-3H3,(H,24,25)
InChIKeyRPAUTSNAWOYGIJ-UHFFFAOYSA-N
XLogP5.44
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500365.40
LogP ≤ 55.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

tert-butyl N-(2-phenylethyl)carbamate
CID 3541750
Carbamic acid, N-(alpha-methyl-m-trifluoromethylphenethyl)-, ethyl ester
CID 34054
tert-butyl N-(2-(4-iodophenyl)ethyl)carbamate
CID 58506895
tert-Butyl 4-(aminomethyl)-4-[2-(trifluoromethyl)phenyl]piperidine-1-carboxylate
CID 86276676
tert-Butyl 4-(aminomethyl)-4-[4-(trifluoromethyl)benzyl]piperidine-1-carboxylate
CID 86276747
tert-butyl N-[4-[3-[bis[(4-fluorophenyl)methyl]amino]propylamino]butyl]carbamate
CID 145985920
Tert-butyl 4-[4-(trifluoromethyl)phenyl]piperidine-1-carboxylate
CID 11301928
1-(tert-Butoxycarbonyl)-3-(4-(trifluoromethyl)phenyl)piperidine
CID 102106849
Tert-butyl 3-(4-(trifluoromethyl)phenyl)azetidine-1-carboxylate
CID 146649231
Carbamic acid, ((5H-dibenzo(a,d)cyclohepten-5-yl)methyl)-, ethyl ester
CID 209437
tert-butyl N-((4-(2-aminoethyl)phenyl)methyl)carbamate
CID 23301824
Tert-butyl 4-(aminomethyl)phenethylcarbamate
CID 43248806

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[4-[4-(trifluoromethyl)phenyl]phenyl]ethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[4-[4-(trifluoromethyl)phenyl]phenyl]ethyl]carbamate (CID 141357743) is tert-butyl N-[2-[4-[4-(trifluoromethyl)phenyl]phenyl]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[4-[4-(trifluoromethyl)phenyl]phenyl]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[4-[4-(trifluoromethyl)phenyl]phenyl]ethyl]carbamate is CC(C)(C)OC(=O)NCCc1ccc(-c2ccc(C(F)(F)F)cc2)cc1.
What is the InChIKey of tert-butyl N-[2-[4-[4-(trifluoromethyl)phenyl]phenyl]ethyl]carbamate?
The InChIKey is RPAUTSNAWOYGIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22F3NO2/c1-19(2,3)26-18(25)24-13-12-14-4-6-15(7-5-14)16-8-10-17(11-9-16)20(21,22)23/h4-11H,12-13H2,1-3H3,(H,24,25).
What are the key properties of tert-butyl N-[2-[4-[4-(trifluoromethyl)phenyl]phenyl]ethyl]carbamate?
tert-butyl N-[2-[4-[4-(trifluoromethyl)phenyl]phenyl]ethyl]carbamate has a molecular weight of 365.40 g/mol, XLogP of 5.44, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[4-[4-(trifluoromethyl)phenyl]phenyl]ethyl]carbamate is sourced from PubChem (CID 141357743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).