benzyl N-[1-phenyl-3-(trifluoromethylsulfanyl)propan-2-yl]carbamate

C18H18F3NO2S — CID 75529808

IUPACbenzyl N-[1-phenyl-3-(trifluoromethylsulfanyl)propan-2-yl]carbamate
SMILESO=C(NC(CSC(F)(F)F)Cc1ccccc1)OCc1ccccc1
InChIInChI=1S/C18H18F3NO2S/c19-18(20,21)25-13-16(11-14-7-3-1-4-8-14)22-17(23)24-12-15-9-5-2-6-10-15/h1-10,16H,11-13H2,(H,22,23)
InChIKeyZSJLEXCFEFFSOY-UHFFFAOYSA-N
MW369.41 g/mol
LogP4.78
Rot. Bonds7

About benzyl N-[1-phenyl-3-(trifluoromethylsulfanyl)propan-2-yl]carbamate

benzyl N-[1-phenyl-3-(trifluoromethylsulfanyl)propan-2-yl]carbamate (PubChem CID 75529808) has the molecular formula C18H18F3NO2S and a molecular weight of 369.41 g/mol. Its IUPAC name is benzyl N-[1-phenyl-3-(trifluoromethylsulfanyl)propan-2-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[1-phenyl-3-(trifluoromethylsulfanyl)propan-2-yl]carbamate
PubChem CID75529808
Molecular FormulaC18H18F3NO2S
Molecular Weight369.41 g/mol
Exact Mass369.10
IUPAC Namebenzyl N-[1-phenyl-3-(trifluoromethylsulfanyl)propan-2-yl]carbamate
SMILESO=C(NC(CSC(F)(F)F)Cc1ccccc1)OCc1ccccc1
InChIInChI=1S/C18H18F3NO2S/c19-18(20,21)25-13-16(11-14-7-3-1-4-8-14)22-17(23)24-12-15-9-5-2-6-10-15/h1-10,16H,11-13H2,(H,22,23)
InChIKeyZSJLEXCFEFFSOY-UHFFFAOYSA-N
XLogP4.78
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.41
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

benzyl N-[1-(4-fluorophenyl)-3-hydroxypropan-2-yl]carbamate
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(2R)-3-phenyl-2-(phenylmethoxycarbonylamino)propane-1-sulfonic acid
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ethyl 2-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propyl]sulfanylcarbothioylamino]acetate
CID 102422359
methyl 2-methyl-2-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propyl]sulfanylcarbothioylamino]propanoate
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benzyl N-[(2S)-1-chlorosulfonyl-3-phenylpropan-2-yl]carbamate
CID 11337603
3-(1,2-diphenylethoxy)-3-oxo-2-(phenylmethoxycarbonylamino)propanoic acid
CID 70444197
benzyl N-(1-amino-2,2,2-trifluoroethyl)carbamate
CID 45036579
benzyl N-[(1S)-2,2,2-trifluoro-1-hydroxyethyl]carbamate
CID 825900
benzyl N-[1-(2-aminopropanoylamino)-3-phenylpropan-2-yl]carbamate
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benzyl N-[2-(trifluoromethylsulfanyl)ethyl]carbamate
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benzyl N-[(2S)-1-chloro-3-(4-phenylphenyl)propan-2-yl]carbamate
CID 176637453

Frequently Asked Questions

What is the IUPAC name of benzyl N-[1-phenyl-3-(trifluoromethylsulfanyl)propan-2-yl]carbamate?
The IUPAC name of benzyl N-[1-phenyl-3-(trifluoromethylsulfanyl)propan-2-yl]carbamate (CID 75529808) is benzyl N-[1-phenyl-3-(trifluoromethylsulfanyl)propan-2-yl]carbamate.
What is the SMILES notation for benzyl N-[1-phenyl-3-(trifluoromethylsulfanyl)propan-2-yl]carbamate?
The canonical SMILES for benzyl N-[1-phenyl-3-(trifluoromethylsulfanyl)propan-2-yl]carbamate is O=C(NC(CSC(F)(F)F)Cc1ccccc1)OCc1ccccc1.
What is the InChIKey of benzyl N-[1-phenyl-3-(trifluoromethylsulfanyl)propan-2-yl]carbamate?
The InChIKey is ZSJLEXCFEFFSOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18F3NO2S/c19-18(20,21)25-13-16(11-14-7-3-1-4-8-14)22-17(23)24-12-15-9-5-2-6-10-15/h1-10,16H,11-13H2,(H,22,23).
What are the key properties of benzyl N-[1-phenyl-3-(trifluoromethylsulfanyl)propan-2-yl]carbamate?
benzyl N-[1-phenyl-3-(trifluoromethylsulfanyl)propan-2-yl]carbamate has a molecular weight of 369.41 g/mol, XLogP of 4.78, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[1-phenyl-3-(trifluoromethylsulfanyl)propan-2-yl]carbamate is sourced from PubChem (CID 75529808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).