benzyl N-[3-[4-(trifluoromethoxy)phenyl]prop-2-enyl]carbamate

C18H16F3NO3 — CID 169472177

IUPACbenzyl N-[3-[4-(trifluoromethoxy)phenyl]prop-2-enyl]carbamate
SMILESO=C(NCC=Cc1ccc(OC(F)(F)F)cc1)OCc1ccccc1
InChIInChI=1S/C18H16F3NO3/c19-18(20,21)25-16-10-8-14(9-11-16)7-4-12-22-17(23)24-13-15-5-2-1-3-6-15/h1-11H,12-13H2,(H,22,23)
InChIKeyCAQSJJLFRWMTTK-UHFFFAOYSA-N
MW351.32 g/mol
LogP4.52
Rot. Bonds6

About benzyl N-[3-[4-(trifluoromethoxy)phenyl]prop-2-enyl]carbamate

benzyl N-[3-[4-(trifluoromethoxy)phenyl]prop-2-enyl]carbamate (PubChem CID 169472177) has the molecular formula C18H16F3NO3 and a molecular weight of 351.32 g/mol. Its IUPAC name is benzyl N-[3-[4-(trifluoromethoxy)phenyl]prop-2-enyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[3-[4-(trifluoromethoxy)phenyl]prop-2-enyl]carbamate
PubChem CID169472177
Molecular FormulaC18H16F3NO3
Molecular Weight351.32 g/mol
Exact Mass351.11
IUPAC Namebenzyl N-[3-[4-(trifluoromethoxy)phenyl]prop-2-enyl]carbamate
SMILESO=C(NCC=Cc1ccc(OC(F)(F)F)cc1)OCc1ccccc1
InChIInChI=1S/C18H16F3NO3/c19-18(20,21)25-16-10-8-14(9-11-16)7-4-12-22-17(23)24-13-15-5-2-1-3-6-15/h1-11H,12-13H2,(H,22,23)
InChIKeyCAQSJJLFRWMTTK-UHFFFAOYSA-N
XLogP4.52
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.32
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[3-(phenylmethoxycarbonylamino)prop-1-enyl]-5-(trifluoromethoxy)benzoic acid
CID 169472586
4-[3-(phenylmethoxycarbonylamino)prop-1-enyl]-2-(trifluoromethoxy)benzoic acid
CID 169472587
benzyl N-[3-(4-ethenylphenyl)prop-2-enyl]carbamate
CID 169471136
benzyl N-[3-[4-(hydroxymethyl)phenyl]prop-2-enyl]carbamate
CID 169471202
benzyl N-[3-[4-(methylamino)phenyl]prop-2-enyl]carbamate
CID 169471327
benzyl N-[4-(trifluoromethoxy)phenyl]carbamate
CID 134102882
benzyl N-[3-[4-fluoro-3-(trifluoromethyl)phenyl]prop-2-enyl]carbamate
CID 169472106
benzyl N-[3-[3-fluoro-5-(trifluoromethyl)phenyl]prop-2-enyl]carbamate
CID 169472117
6-[3-(phenylmethoxycarbonylamino)prop-1-enyl]naphthalene-2-carboxylic acid
CID 169472555
benzyl N-[3-(3,5-difluorophenyl)prop-2-enyl]carbamate
CID 169471167
benzyl N-[3-[3-methyl-5-(trifluoromethyl)phenyl]prop-2-enyl]carbamate
CID 169472094
benzyl N-[3-[4-[2-(dimethylamino)ethoxy]phenyl]prop-2-enyl]carbamate
CID 169472519

Frequently Asked Questions

What is the IUPAC name of benzyl N-[3-[4-(trifluoromethoxy)phenyl]prop-2-enyl]carbamate?
The IUPAC name of benzyl N-[3-[4-(trifluoromethoxy)phenyl]prop-2-enyl]carbamate (CID 169472177) is benzyl N-[3-[4-(trifluoromethoxy)phenyl]prop-2-enyl]carbamate.
What is the SMILES notation for benzyl N-[3-[4-(trifluoromethoxy)phenyl]prop-2-enyl]carbamate?
The canonical SMILES for benzyl N-[3-[4-(trifluoromethoxy)phenyl]prop-2-enyl]carbamate is O=C(NCC=Cc1ccc(OC(F)(F)F)cc1)OCc1ccccc1.
What is the InChIKey of benzyl N-[3-[4-(trifluoromethoxy)phenyl]prop-2-enyl]carbamate?
The InChIKey is CAQSJJLFRWMTTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16F3NO3/c19-18(20,21)25-16-10-8-14(9-11-16)7-4-12-22-17(23)24-13-15-5-2-1-3-6-15/h1-11H,12-13H2,(H,22,23).
What are the key properties of benzyl N-[3-[4-(trifluoromethoxy)phenyl]prop-2-enyl]carbamate?
benzyl N-[3-[4-(trifluoromethoxy)phenyl]prop-2-enyl]carbamate has a molecular weight of 351.32 g/mol, XLogP of 4.52, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[3-[4-(trifluoromethoxy)phenyl]prop-2-enyl]carbamate is sourced from PubChem (CID 169472177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).