[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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Related Compounds

2-benzylsulfanyl-6-(trifluoromethyl)pyridine-3-carboxylic acid
CID 67912405
5-amino-6-benzylsulfanylpyridine-2-carboxamide
CID 114409310
[2-amino-6-[(4-phenylphenyl)methylsulfanyl]-3-pyridinyl] carbamate
CID 146301782
2-amino-5-benzylsulfanylpyridine-4-carboxamide
CID 114195736
(2-benzyl-4-fluorophenyl) carbamate
CID 150789163
2,5-bis(benzylsulfanyl)-4,4-dimethylimidazole;2,2,2-trifluoroacetamide
CID 18934840
[2-methyl-4-(trifluoromethyl)pyrimidin-5-yl] carbamate
CID 174681554
3-benzylsulfanyl-4-(trifluoromethyl)-1-[4-(trifluoromethyl)phenyl]pyrazol-5-amine
CID 12008570
6-bromo-2-fluoro-4-phenylmethoxy-3-(trifluoromethyl)benzoic acid;ethyl 6-bromo-2-fluoro-4-phenylmethoxy-3-(trifluoromethyl)benzoate
CID 158468901
N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-6-(trifluoromethyl)pyridine-3-carboxamide
CID 33166888
4-benzylsulfanyl-2-chloro-5-fluoropyrimidine
CID 79075704
4-benzylsulfanyl-3-fluorobenzoic acid
CID 55106473

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).