[6-benzylsulfanyl-5-fluoro-4-(trifluoromethyl)-3-pyridinyl] carbamate

C14H10F4N2O2S — CID 175114386

IUPAC[6-benzylsulfanyl-5-fluoro-4-(trifluoromethyl)-3-pyridinyl] carbamate
SMILESNC(=O)Oc1cnc(SCc2ccccc2)c(F)c1C(F)(F)F
InChIInChI=1S/C14H10F4N2O2S/c15-11-10(14(16,17)18)9(22-13(19)21)6-20-12(11)23-7-8-4-2-1-3-5-8/h1-6H,7H2,(H2,19,21)
InChIKeyPUXZWFVTIDEXFW-UHFFFAOYSA-N
MW346.31 g/mol
LogP3.99
Rot. Bonds4

About [6-benzylsulfanyl-5-fluoro-4-(trifluoromethyl)-3-pyridinyl] carbamate

[6-benzylsulfanyl-5-fluoro-4-(trifluoromethyl)-3-pyridinyl] carbamate (PubChem CID 175114386) has the molecular formula C14H10F4N2O2S and a molecular weight of 346.31 g/mol. Its IUPAC name is [6-benzylsulfanyl-5-fluoro-4-(trifluoromethyl)-3-pyridinyl] carbamate.

Molecular Properties

Compound Name[6-benzylsulfanyl-5-fluoro-4-(trifluoromethyl)-3-pyridinyl] carbamate
PubChem CID175114386
Molecular FormulaC14H10F4N2O2S
Molecular Weight346.31 g/mol
Exact Mass346.04
IUPAC Name[6-benzylsulfanyl-5-fluoro-4-(trifluoromethyl)-3-pyridinyl] carbamate
SMILESNC(=O)Oc1cnc(SCc2ccccc2)c(F)c1C(F)(F)F
InChIInChI=1S/C14H10F4N2O2S/c15-11-10(14(16,17)18)9(22-13(19)21)6-20-12(11)23-7-8-4-2-1-3-5-8/h1-6H,7H2,(H2,19,21)
InChIKeyPUXZWFVTIDEXFW-UHFFFAOYSA-N
XLogP3.99
TPSA65.21 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.31
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [6-benzylsulfanyl-5-fluoro-4-(trifluoromethyl)-3-pyridinyl] carbamate?
The IUPAC name of [6-benzylsulfanyl-5-fluoro-4-(trifluoromethyl)-3-pyridinyl] carbamate (CID 175114386) is [6-benzylsulfanyl-5-fluoro-4-(trifluoromethyl)-3-pyridinyl] carbamate.
What is the SMILES notation for [6-benzylsulfanyl-5-fluoro-4-(trifluoromethyl)-3-pyridinyl] carbamate?
The canonical SMILES for [6-benzylsulfanyl-5-fluoro-4-(trifluoromethyl)-3-pyridinyl] carbamate is NC(=O)Oc1cnc(SCc2ccccc2)c(F)c1C(F)(F)F.
What is the InChIKey of [6-benzylsulfanyl-5-fluoro-4-(trifluoromethyl)-3-pyridinyl] carbamate?
The InChIKey is PUXZWFVTIDEXFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10F4N2O2S/c15-11-10(14(16,17)18)9(22-13(19)21)6-20-12(11)23-7-8-4-2-1-3-5-8/h1-6H,7H2,(H2,19,21).
What are the key properties of [6-benzylsulfanyl-5-fluoro-4-(trifluoromethyl)-3-pyridinyl] carbamate?
[6-benzylsulfanyl-5-fluoro-4-(trifluoromethyl)-3-pyridinyl] carbamate has a molecular weight of 346.31 g/mol, XLogP of 3.99, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [6-benzylsulfanyl-5-fluoro-4-(trifluoromethyl)-3-pyridinyl] carbamate is sourced from PubChem (CID 175114386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).