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

C18H16F3NO2S — CID 169472113

IUPACbenzyl N-[3-[3-(trifluoromethylsulfanyl)phenyl]prop-2-enyl]carbamate
SMILESO=C(NCC=Cc1cccc(SC(F)(F)F)c1)OCc1ccccc1
InChIInChI=1S/C18H16F3NO2S/c19-18(20,21)25-16-10-4-8-14(12-16)9-5-11-22-17(23)24-13-15-6-2-1-3-7-15/h1-10,12H,11,13H2,(H,22,23)
InChIKeyDJICVJGLWGVPQB-UHFFFAOYSA-N
MW367.39 g/mol
LogP5.24
Rot. Bonds6

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

benzyl N-[3-[3-(trifluoromethylsulfanyl)phenyl]prop-2-enyl]carbamate (PubChem CID 169472113) has the molecular formula C18H16F3NO2S and a molecular weight of 367.39 g/mol. Its IUPAC name is benzyl N-[3-[3-(trifluoromethylsulfanyl)phenyl]prop-2-enyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[3-[3-(trifluoromethylsulfanyl)phenyl]prop-2-enyl]carbamate
PubChem CID169472113
Molecular FormulaC18H16F3NO2S
Molecular Weight367.39 g/mol
Exact Mass367.09
IUPAC Namebenzyl N-[3-[3-(trifluoromethylsulfanyl)phenyl]prop-2-enyl]carbamate
SMILESO=C(NCC=Cc1cccc(SC(F)(F)F)c1)OCc1ccccc1
InChIInChI=1S/C18H16F3NO2S/c19-18(20,21)25-16-10-4-8-14(12-16)9-5-11-22-17(23)24-13-15-6-2-1-3-7-15/h1-10,12H,11,13H2,(H,22,23)
InChIKeyDJICVJGLWGVPQB-UHFFFAOYSA-N
XLogP5.24
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500367.39
LogP ≤ 55.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

benzyl N-[3-(3-phenylphenyl)prop-2-enyl]carbamate
CID 169472386
benzyl N-[3-[4-fluoro-3-(trifluoromethyl)phenyl]prop-2-enyl]carbamate
CID 169472106
benzyl N-[3-(3,5-difluorophenyl)prop-2-enyl]carbamate
CID 169471167
benzyl N-[3-[4-(trifluoromethoxy)phenyl]prop-2-enyl]carbamate
CID 169472177
benzyl N-[3-[3-fluoro-5-(trifluoromethyl)phenyl]prop-2-enyl]carbamate
CID 169472117
benzyl N-[3-[4-methoxy-3-(trifluoromethyl)phenyl]prop-2-enyl]carbamate
CID 169472456
4-[3-(phenylmethoxycarbonylamino)prop-1-enyl]-2-(trifluoromethoxy)benzoic acid
CID 169472587
6-[3-(phenylmethoxycarbonylamino)prop-1-enyl]naphthalene-2-carboxylic acid
CID 169472555
benzyl N-[3-[3-methyl-5-(trifluoromethyl)phenyl]prop-2-enyl]carbamate
CID 169472094
benzyl N-[3-[3-(pyrrolidin-1-ylmethyl)phenyl]prop-2-enyl]carbamate
CID 169472409
2,6-difluoro-4-[3-(phenylmethoxycarbonylamino)prop-1-enyl]benzoic acid
CID 169472166
3-[3-(phenylmethoxycarbonylamino)prop-1-enyl]-5-(trifluoromethoxy)benzoic acid
CID 169472586

Frequently Asked Questions

What is the IUPAC name of benzyl N-[3-[3-(trifluoromethylsulfanyl)phenyl]prop-2-enyl]carbamate?
The IUPAC name of benzyl N-[3-[3-(trifluoromethylsulfanyl)phenyl]prop-2-enyl]carbamate (CID 169472113) is benzyl N-[3-[3-(trifluoromethylsulfanyl)phenyl]prop-2-enyl]carbamate.
What is the SMILES notation for benzyl N-[3-[3-(trifluoromethylsulfanyl)phenyl]prop-2-enyl]carbamate?
The canonical SMILES for benzyl N-[3-[3-(trifluoromethylsulfanyl)phenyl]prop-2-enyl]carbamate is O=C(NCC=Cc1cccc(SC(F)(F)F)c1)OCc1ccccc1.
What is the InChIKey of benzyl N-[3-[3-(trifluoromethylsulfanyl)phenyl]prop-2-enyl]carbamate?
The InChIKey is DJICVJGLWGVPQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16F3NO2S/c19-18(20,21)25-16-10-4-8-14(12-16)9-5-11-22-17(23)24-13-15-6-2-1-3-7-15/h1-10,12H,11,13H2,(H,22,23).
What are the key properties of benzyl N-[3-[3-(trifluoromethylsulfanyl)phenyl]prop-2-enyl]carbamate?
benzyl N-[3-[3-(trifluoromethylsulfanyl)phenyl]prop-2-enyl]carbamate has a molecular weight of 367.39 g/mol, XLogP of 5.24, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[3-[3-(trifluoromethylsulfanyl)phenyl]prop-2-enyl]carbamate is sourced from PubChem (CID 169472113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).