2-(bromomethyl)-6-methoxy-5-(trifluoromethoxy)pyridine-3-carbaldehyde

C9H7BrF3NO3 — CID 118821393

IUPAC2-(bromomethyl)-6-methoxy-5-(trifluoromethoxy)pyridine-3-carbaldehyde
SMILESCOc1nc(CBr)c(C=O)cc1OC(F)(F)F
InChIInChI=1S/C9H7BrF3NO3/c1-16-8-7(17-9(11,12)13)2-5(4-15)6(3-10)14-8/h2,4H,3H2,1H3
InChIKeySNJCIBUUKLHHFT-UHFFFAOYSA-N
MW314.06 g/mol
LogP2.70
Rot. Bonds4

About 2-(bromomethyl)-6-methoxy-5-(trifluoromethoxy)pyridine-3-carbaldehyde

2-(bromomethyl)-6-methoxy-5-(trifluoromethoxy)pyridine-3-carbaldehyde (PubChem CID 118821393) has the molecular formula C9H7BrF3NO3 and a molecular weight of 314.06 g/mol. Its IUPAC name is 2-(bromomethyl)-6-methoxy-5-(trifluoromethoxy)pyridine-3-carbaldehyde.

Molecular Properties

Compound Name2-(bromomethyl)-6-methoxy-5-(trifluoromethoxy)pyridine-3-carbaldehyde
PubChem CID118821393
Molecular FormulaC9H7BrF3NO3
Molecular Weight314.06 g/mol
Exact Mass312.96
IUPAC Name2-(bromomethyl)-6-methoxy-5-(trifluoromethoxy)pyridine-3-carbaldehyde
SMILESCOc1nc(CBr)c(C=O)cc1OC(F)(F)F
InChIInChI=1S/C9H7BrF3NO3/c1-16-8-7(17-9(11,12)13)2-5(4-15)6(3-10)14-8/h2,4H,3H2,1H3
InChIKeySNJCIBUUKLHHFT-UHFFFAOYSA-N
XLogP2.70
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.06
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(bromomethyl)-6-methoxy-5-(trifluoromethoxy)pyridin-3-ol
CID 118826966
2-(difluoromethyl)-6-methoxy-5-(trifluoromethoxy)pyridine-3-carbaldehyde
CID 118815182
6-(bromomethyl)-5-hydroxy-2-(trifluoromethoxy)pyridine-3-carbaldehyde
CID 130112405
2-(bromomethyl)-6-methoxy-5-nitro-3-(trifluoromethoxy)pyridine
CID 118827165
2-[6-methoxy-3-methyl-5-(trifluoromethoxy)-2-pyridinyl]acetic acid
CID 134667952
5-(bromomethyl)-6-methoxy-4-(trifluoromethoxy)pyridine-3-carbaldehyde
CID 134672122
ethyl 2-(aminomethyl)-6-methoxy-5-(trifluoromethoxy)pyridine-3-carboxylate
CID 134668134
2-(bromomethyl)-6-iodo-3-methoxy-4-(trifluoromethoxy)pyridine
CID 118826924
6-methoxy-2-(trifluoromethoxy)-3-(trifluoromethyl)pyridine-4-carbaldehyde
CID 134680043
6-bromo-2-methoxy-3-(trifluoromethoxy)pyridine
CID 130089390
[2-iodo-6-methoxy-5-(trifluoromethoxy)-3-pyridinyl]methanamine
CID 134666898
6-(bromomethyl)-2-fluoro-4-(trifluoromethoxy)pyridine-3-carbaldehyde
CID 130110872

Frequently Asked Questions

What is the IUPAC name of 2-(bromomethyl)-6-methoxy-5-(trifluoromethoxy)pyridine-3-carbaldehyde?
The IUPAC name of 2-(bromomethyl)-6-methoxy-5-(trifluoromethoxy)pyridine-3-carbaldehyde (CID 118821393) is 2-(bromomethyl)-6-methoxy-5-(trifluoromethoxy)pyridine-3-carbaldehyde.
What is the SMILES notation for 2-(bromomethyl)-6-methoxy-5-(trifluoromethoxy)pyridine-3-carbaldehyde?
The canonical SMILES for 2-(bromomethyl)-6-methoxy-5-(trifluoromethoxy)pyridine-3-carbaldehyde is COc1nc(CBr)c(C=O)cc1OC(F)(F)F.
What is the InChIKey of 2-(bromomethyl)-6-methoxy-5-(trifluoromethoxy)pyridine-3-carbaldehyde?
The InChIKey is SNJCIBUUKLHHFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7BrF3NO3/c1-16-8-7(17-9(11,12)13)2-5(4-15)6(3-10)14-8/h2,4H,3H2,1H3.
What are the key properties of 2-(bromomethyl)-6-methoxy-5-(trifluoromethoxy)pyridine-3-carbaldehyde?
2-(bromomethyl)-6-methoxy-5-(trifluoromethoxy)pyridine-3-carbaldehyde has a molecular weight of 314.06 g/mol, XLogP of 2.70, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(bromomethyl)-6-methoxy-5-(trifluoromethoxy)pyridine-3-carbaldehyde is sourced from PubChem (CID 118821393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).