benzyl N-[2,3-dihydroxy-3-[4-(trifluoromethylsulfanyl)phenyl]propyl]carbamate

C18H18F3NO4S — CID 171856454

IUPACbenzyl N-[2,3-dihydroxy-3-[4-(trifluoromethylsulfanyl)phenyl]propyl]carbamate
SMILESO=C(NCC(O)C(O)c1ccc(SC(F)(F)F)cc1)OCc1ccccc1
InChIInChI=1S/C18H18F3NO4S/c19-18(20,21)27-14-8-6-13(7-9-14)16(24)15(23)10-22-17(25)26-11-12-4-2-1-3-5-12/h1-9,15-16,23-24H,10-11H2,(H,22,25)
InChIKeyVJMVMOLZOMAUCH-UHFFFAOYSA-N
MW401.41 g/mol
LogP3.62
Rot. Bonds7

About benzyl N-[2,3-dihydroxy-3-[4-(trifluoromethylsulfanyl)phenyl]propyl]carbamate

benzyl N-[2,3-dihydroxy-3-[4-(trifluoromethylsulfanyl)phenyl]propyl]carbamate (PubChem CID 171856454) has the molecular formula C18H18F3NO4S and a molecular weight of 401.41 g/mol. Its IUPAC name is benzyl N-[2,3-dihydroxy-3-[4-(trifluoromethylsulfanyl)phenyl]propyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[2,3-dihydroxy-3-[4-(trifluoromethylsulfanyl)phenyl]propyl]carbamate
PubChem CID171856454
Molecular FormulaC18H18F3NO4S
Molecular Weight401.41 g/mol
Exact Mass401.09
IUPAC Namebenzyl N-[2,3-dihydroxy-3-[4-(trifluoromethylsulfanyl)phenyl]propyl]carbamate
SMILESO=C(NCC(O)C(O)c1ccc(SC(F)(F)F)cc1)OCc1ccccc1
InChIInChI=1S/C18H18F3NO4S/c19-18(20,21)27-14-8-6-13(7-9-14)16(24)15(23)10-22-17(25)26-11-12-4-2-1-3-5-12/h1-9,15-16,23-24H,10-11H2,(H,22,25)
InChIKeyVJMVMOLZOMAUCH-UHFFFAOYSA-N
XLogP3.62
TPSA78.79 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.41
LogP ≤ 53.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

benzyl N-[2,3-dihydroxy-3-[4-(4,4,4-trifluoro-3-oxobutanoyl)phenyl]propyl]carbamate
CID 171856951
benzyl N-[3-(4-hydrazinylphenyl)-2,3-dihydroxypropyl]carbamate
CID 171855602
benzyl N-[3-(4-fluorosulfonylphenyl)-2,3-dihydroxypropyl]carbamate
CID 171856238
benzyl N-[2,3-dihydroxy-3-[4-(methylamino)phenyl]propyl]carbamate
CID 171855663
benzyl N-[3-[4-(hydrazinecarbonyl)phenyl]-2,3-dihydroxypropyl]carbamate
CID 171856317
benzyl N-[3-(4-formylphenyl)-2,3-dihydroxypropyl]carbamate
CID 171855537
2-[4-[1,2-dihydroxy-3-(phenylmethoxycarbonylamino)propyl]phenyl]-2-methylpropanoic acid
CID 171856785
benzyl N-[2,3-dihydroxy-3-[3-hydroxy-5-(trifluoromethyl)phenyl]propyl]carbamate
CID 171856511
benzyl N-[3-(3-acetyl-4-fluorophenyl)-2,3-dihydroxypropyl]carbamate
CID 171856245
benzyl N-[2,3-dihydroxy-3-[4-methoxy-3-(trifluoromethyl)phenyl]propyl]carbamate
CID 171856792
2-[5-[1,2-dihydroxy-3-(phenylmethoxycarbonylamino)propyl]-2-fluorophenyl]acetic acid
CID 171856460
benzyl N-[2,3-dihydroxy-3-[5-(trifluoromethyl)-3-pyridinyl]propyl]carbamate
CID 171856324

Frequently Asked Questions

What is the IUPAC name of benzyl N-[2,3-dihydroxy-3-[4-(trifluoromethylsulfanyl)phenyl]propyl]carbamate?
The IUPAC name of benzyl N-[2,3-dihydroxy-3-[4-(trifluoromethylsulfanyl)phenyl]propyl]carbamate (CID 171856454) is benzyl N-[2,3-dihydroxy-3-[4-(trifluoromethylsulfanyl)phenyl]propyl]carbamate.
What is the SMILES notation for benzyl N-[2,3-dihydroxy-3-[4-(trifluoromethylsulfanyl)phenyl]propyl]carbamate?
The canonical SMILES for benzyl N-[2,3-dihydroxy-3-[4-(trifluoromethylsulfanyl)phenyl]propyl]carbamate is O=C(NCC(O)C(O)c1ccc(SC(F)(F)F)cc1)OCc1ccccc1.
What is the InChIKey of benzyl N-[2,3-dihydroxy-3-[4-(trifluoromethylsulfanyl)phenyl]propyl]carbamate?
The InChIKey is VJMVMOLZOMAUCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18F3NO4S/c19-18(20,21)27-14-8-6-13(7-9-14)16(24)15(23)10-22-17(25)26-11-12-4-2-1-3-5-12/h1-9,15-16,23-24H,10-11H2,(H,22,25).
What are the key properties of benzyl N-[2,3-dihydroxy-3-[4-(trifluoromethylsulfanyl)phenyl]propyl]carbamate?
benzyl N-[2,3-dihydroxy-3-[4-(trifluoromethylsulfanyl)phenyl]propyl]carbamate has a molecular weight of 401.41 g/mol, XLogP of 3.62, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[2,3-dihydroxy-3-[4-(trifluoromethylsulfanyl)phenyl]propyl]carbamate is sourced from PubChem (CID 171856454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).