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

C20H20F3NO2 — CID 162415367

IUPACtert-butyl N-[4-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]phenyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1ccc(/C=C/c2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C20H20F3NO2/c1-19(2,3)26-18(25)24-17-12-8-15(9-13-17)5-4-14-6-10-16(11-7-14)20(21,22)23/h4-13H,1-3H3,(H,24,25)/b5-4+
InChIKeyLXEFCZBCHSAJAJ-SNAWJCMRSA-N
MW363.38 g/mol
LogP6.22
Rot. Bonds3

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

tert-butyl N-[4-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]phenyl]carbamate (PubChem CID 162415367) has the molecular formula C20H20F3NO2 and a molecular weight of 363.38 g/mol. Its IUPAC name is tert-butyl N-[4-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]phenyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]phenyl]carbamate
PubChem CID162415367
Molecular FormulaC20H20F3NO2
Molecular Weight363.38 g/mol
Exact Mass363.14
IUPAC Nametert-butyl N-[4-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]phenyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1ccc(/C=C/c2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C20H20F3NO2/c1-19(2,3)26-18(25)24-17-12-8-15(9-13-17)5-4-14-6-10-16(11-7-14)20(21,22)23/h4-13H,1-3H3,(H,24,25)/b5-4+
InChIKeyLXEFCZBCHSAJAJ-SNAWJCMRSA-N
XLogP6.22
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500363.38
LogP ≤ 56.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

Dimethyl 4',4''-methylenedicarbanilate
CID 99337
Carbanilic acid, p-methyl-, isopropyl ester
CID 37489
C,C'-Diethyl N,N'-(methylenedi-4,1-phenylene)bis(carbamate)
CID 82348
Carbamic acid, (4-butylphenyl)-, methyl ester
CID 2169720
Methyl N-(p-tolyl)carbamate
CID 528092
Isopropyl m-trifluoromethylcarbanilate
CID 136202
4,4'-Methylenebis(isopropyl N-phenylcarbamate)
CID 4258206
tert-butyl N-(2-methylphenyl)carbamate
CID 9815662
Tert-butyl 4-cyanophenylcarbamate
CID 10130644
Tert-butyl (4-ethenylphenyl)carbamate
CID 11736129
tert-butyl N-(4-ethynylphenyl)carbamate
CID 12121165
Butyl N-(3-trifluoromethylphenyl)carbamate
CID 1562738

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]phenyl]carbamate?
The IUPAC name of tert-butyl N-[4-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]phenyl]carbamate (CID 162415367) is tert-butyl N-[4-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]phenyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]phenyl]carbamate?
The canonical SMILES for tert-butyl N-[4-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]phenyl]carbamate is CC(C)(C)OC(=O)Nc1ccc(/C=C/c2ccc(C(F)(F)F)cc2)cc1.
What is the InChIKey of tert-butyl N-[4-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]phenyl]carbamate?
The InChIKey is LXEFCZBCHSAJAJ-SNAWJCMRSA-N. The full InChI is InChI=1S/C20H20F3NO2/c1-19(2,3)26-18(25)24-17-12-8-15(9-13-17)5-4-14-6-10-16(11-7-14)20(21,22)23/h4-13H,1-3H3,(H,24,25)/b5-4+.
What are the key properties of tert-butyl N-[4-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]phenyl]carbamate?
tert-butyl N-[4-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]phenyl]carbamate has a molecular weight of 363.38 g/mol, XLogP of 6.22, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]phenyl]carbamate is sourced from PubChem (CID 162415367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).