N-[[2-bromo-6-[[3-(hydroxymethyl)-2-pyridinyl]sulfanyl]phenyl]methyl]carbamoyl fluoride

C14H12BrFN2O2S — CID 178118434

IUPACN-[[2-bromo-6-[[3-(hydroxymethyl)-2-pyridinyl]sulfanyl]phenyl]methyl]carbamoyl fluoride
SMILESO=C(F)NCc1c(Br)cccc1Sc1ncccc1CO
InChIInChI=1S/C14H12BrFN2O2S/c15-11-4-1-5-12(10(11)7-18-14(16)20)21-13-9(8-19)3-2-6-17-13/h1-6,19H,7-8H2,(H,18,20)
InChIKeyFHTQYYRNHDYBKU-UHFFFAOYSA-N
MW371.23 g/mol
LogP3.67
Rot. Bonds5

About N-[[2-bromo-6-[[3-(hydroxymethyl)-2-pyridinyl]sulfanyl]phenyl]methyl]carbamoyl fluoride

N-[[2-bromo-6-[[3-(hydroxymethyl)-2-pyridinyl]sulfanyl]phenyl]methyl]carbamoyl fluoride (PubChem CID 178118434) has the molecular formula C14H12BrFN2O2S and a molecular weight of 371.23 g/mol. Its IUPAC name is N-[[2-bromo-6-[[3-(hydroxymethyl)-2-pyridinyl]sulfanyl]phenyl]methyl]carbamoyl fluoride.

Molecular Properties

Compound NameN-[[2-bromo-6-[[3-(hydroxymethyl)-2-pyridinyl]sulfanyl]phenyl]methyl]carbamoyl fluoride
PubChem CID178118434
Molecular FormulaC14H12BrFN2O2S
Molecular Weight371.23 g/mol
Exact Mass369.98
IUPAC NameN-[[2-bromo-6-[[3-(hydroxymethyl)-2-pyridinyl]sulfanyl]phenyl]methyl]carbamoyl fluoride
SMILESO=C(F)NCc1c(Br)cccc1Sc1ncccc1CO
InChIInChI=1S/C14H12BrFN2O2S/c15-11-4-1-5-12(10(11)7-18-14(16)20)21-13-9(8-19)3-2-6-17-13/h1-6,19H,7-8H2,(H,18,20)
InChIKeyFHTQYYRNHDYBKU-UHFFFAOYSA-N
XLogP3.67
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.23
LogP ≤ 53.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[[2-bromo-6-[[3-(hydroxymethyl)-2-pyridinyl]sulfanyl]phenyl]methyl]carbamoyl fluoride?
The IUPAC name of N-[[2-bromo-6-[[3-(hydroxymethyl)-2-pyridinyl]sulfanyl]phenyl]methyl]carbamoyl fluoride (CID 178118434) is N-[[2-bromo-6-[[3-(hydroxymethyl)-2-pyridinyl]sulfanyl]phenyl]methyl]carbamoyl fluoride.
What is the SMILES notation for N-[[2-bromo-6-[[3-(hydroxymethyl)-2-pyridinyl]sulfanyl]phenyl]methyl]carbamoyl fluoride?
The canonical SMILES for N-[[2-bromo-6-[[3-(hydroxymethyl)-2-pyridinyl]sulfanyl]phenyl]methyl]carbamoyl fluoride is O=C(F)NCc1c(Br)cccc1Sc1ncccc1CO.
What is the InChIKey of N-[[2-bromo-6-[[3-(hydroxymethyl)-2-pyridinyl]sulfanyl]phenyl]methyl]carbamoyl fluoride?
The InChIKey is FHTQYYRNHDYBKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12BrFN2O2S/c15-11-4-1-5-12(10(11)7-18-14(16)20)21-13-9(8-19)3-2-6-17-13/h1-6,19H,7-8H2,(H,18,20).
What are the key properties of N-[[2-bromo-6-[[3-(hydroxymethyl)-2-pyridinyl]sulfanyl]phenyl]methyl]carbamoyl fluoride?
N-[[2-bromo-6-[[3-(hydroxymethyl)-2-pyridinyl]sulfanyl]phenyl]methyl]carbamoyl fluoride has a molecular weight of 371.23 g/mol, XLogP of 3.67, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-bromo-6-[[3-(hydroxymethyl)-2-pyridinyl]sulfanyl]phenyl]methyl]carbamoyl fluoride is sourced from PubChem (CID 178118434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).