2-(bromomethyl)-5-(trifluoromethoxy)-6-(trifluoromethyl)pyridine-3-sulfonyl chloride

C8H3BrClF6NO3S — CID 134659331

IUPAC2-(bromomethyl)-5-(trifluoromethoxy)-6-(trifluoromethyl)pyridine-3-sulfonyl chloride
SMILESO=S(=O)(Cl)c1cc(OC(F)(F)F)c(C(F)(F)F)nc1CBr
InChIInChI=1S/C8H3BrClF6NO3S/c9-2-3-5(21(10,18)19)1-4(20-8(14,15)16)6(17-3)7(11,12)13/h1H,2H2
InChIKeyPRLNNTXLLRUSGD-UHFFFAOYSA-N
MW422.53 g/mol
LogP3.82
Rot. Bonds3

About 2-(bromomethyl)-5-(trifluoromethoxy)-6-(trifluoromethyl)pyridine-3-sulfonyl chloride

2-(bromomethyl)-5-(trifluoromethoxy)-6-(trifluoromethyl)pyridine-3-sulfonyl chloride (PubChem CID 134659331) has the molecular formula C8H3BrClF6NO3S and a molecular weight of 422.53 g/mol. Its IUPAC name is 2-(bromomethyl)-5-(trifluoromethoxy)-6-(trifluoromethyl)pyridine-3-sulfonyl chloride.

Molecular Properties

Compound Name2-(bromomethyl)-5-(trifluoromethoxy)-6-(trifluoromethyl)pyridine-3-sulfonyl chloride
PubChem CID134659331
Molecular FormulaC8H3BrClF6NO3S
Molecular Weight422.53 g/mol
Exact Mass420.86
IUPAC Name2-(bromomethyl)-5-(trifluoromethoxy)-6-(trifluoromethyl)pyridine-3-sulfonyl chloride
SMILESO=S(=O)(Cl)c1cc(OC(F)(F)F)c(C(F)(F)F)nc1CBr
InChIInChI=1S/C8H3BrClF6NO3S/c9-2-3-5(21(10,18)19)1-4(20-8(14,15)16)6(17-3)7(11,12)13/h1H,2H2
InChIKeyPRLNNTXLLRUSGD-UHFFFAOYSA-N
XLogP3.82
TPSA56.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.53
LogP ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

6-(bromomethyl)-5-(difluoromethyl)-2-(trifluoromethyl)pyridine-3-sulfonyl chloride
CID 118837901
ethyl 2-(bromomethyl)-5-(trifluoromethoxy)-6-(trifluoromethyl)pyridine-3-carboxylate
CID 134668756
2-(fluoromethyl)-3-methoxy-5-(trifluoromethoxy)-6-(trifluoromethyl)pyridine
CID 134669983
2-[5-(chloromethyl)-3-(trifluoromethoxy)-6-(trifluoromethyl)-2-pyridinyl]acetic acid
CID 134668050
5-(bromomethyl)-6-(trifluoromethoxy)-4-(trifluoromethyl)pyridine-3-sulfonyl chloride
CID 134683104
[5-fluoro-3-(trifluoromethoxy)-6-(trifluoromethyl)-2-pyridinyl]methanol
CID 134680686
2-[3-(aminomethyl)-5-(trifluoromethoxy)-6-(trifluoromethyl)-2-pyridinyl]acetonitrile
CID 134667935
[2-fluoro-5-(trifluoromethoxy)-6-(trifluoromethyl)-3-pyridinyl]methanol
CID 134662814
2-[6-(aminomethyl)-5-(trifluoromethoxy)-2-(trifluoromethyl)-3-pyridinyl]acetic acid
CID 134678169
6-iodo-5-methoxy-2-(trifluoromethoxy)pyridine-3-sulfonyl chloride
CID 131333881
4-cyano-5-methoxy-2-(trifluoromethoxy)benzenesulfonyl chloride
CID 118839290
2-(bromomethyl)-6-(difluoromethyl)-5-iodo-3-(trifluoromethoxy)pyridine
CID 118838243

Frequently Asked Questions

What is the IUPAC name of 2-(bromomethyl)-5-(trifluoromethoxy)-6-(trifluoromethyl)pyridine-3-sulfonyl chloride?
The IUPAC name of 2-(bromomethyl)-5-(trifluoromethoxy)-6-(trifluoromethyl)pyridine-3-sulfonyl chloride (CID 134659331) is 2-(bromomethyl)-5-(trifluoromethoxy)-6-(trifluoromethyl)pyridine-3-sulfonyl chloride.
What is the SMILES notation for 2-(bromomethyl)-5-(trifluoromethoxy)-6-(trifluoromethyl)pyridine-3-sulfonyl chloride?
The canonical SMILES for 2-(bromomethyl)-5-(trifluoromethoxy)-6-(trifluoromethyl)pyridine-3-sulfonyl chloride is O=S(=O)(Cl)c1cc(OC(F)(F)F)c(C(F)(F)F)nc1CBr.
What is the InChIKey of 2-(bromomethyl)-5-(trifluoromethoxy)-6-(trifluoromethyl)pyridine-3-sulfonyl chloride?
The InChIKey is PRLNNTXLLRUSGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H3BrClF6NO3S/c9-2-3-5(21(10,18)19)1-4(20-8(14,15)16)6(17-3)7(11,12)13/h1H,2H2.
What are the key properties of 2-(bromomethyl)-5-(trifluoromethoxy)-6-(trifluoromethyl)pyridine-3-sulfonyl chloride?
2-(bromomethyl)-5-(trifluoromethoxy)-6-(trifluoromethyl)pyridine-3-sulfonyl chloride has a molecular weight of 422.53 g/mol, XLogP of 3.82, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(bromomethyl)-5-(trifluoromethoxy)-6-(trifluoromethyl)pyridine-3-sulfonyl chloride is sourced from PubChem (CID 134659331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).