5-(bromomethyl)-6-methoxy-4-(trifluoromethoxy)pyridine-3-carbaldehyde

C9H7BrF3NO3 — CID 134672122

IUPAC5-(bromomethyl)-6-methoxy-4-(trifluoromethoxy)pyridine-3-carbaldehyde
SMILESCOc1ncc(C=O)c(OC(F)(F)F)c1CBr
InChIInChI=1S/C9H7BrF3NO3/c1-16-8-6(2-10)7(17-9(11,12)13)5(4-15)3-14-8/h3-4H,2H2,1H3
InChIKeyQQRFTPFQYKCJAM-UHFFFAOYSA-N
MW314.06 g/mol
LogP2.70
Rot. Bonds4

About 5-(bromomethyl)-6-methoxy-4-(trifluoromethoxy)pyridine-3-carbaldehyde

5-(bromomethyl)-6-methoxy-4-(trifluoromethoxy)pyridine-3-carbaldehyde (PubChem CID 134672122) has the molecular formula C9H7BrF3NO3 and a molecular weight of 314.06 g/mol. Its IUPAC name is 5-(bromomethyl)-6-methoxy-4-(trifluoromethoxy)pyridine-3-carbaldehyde.

Molecular Properties

Compound Name5-(bromomethyl)-6-methoxy-4-(trifluoromethoxy)pyridine-3-carbaldehyde
PubChem CID134672122
Molecular FormulaC9H7BrF3NO3
Molecular Weight314.06 g/mol
Exact Mass312.96
IUPAC Name5-(bromomethyl)-6-methoxy-4-(trifluoromethoxy)pyridine-3-carbaldehyde
SMILESCOc1ncc(C=O)c(OC(F)(F)F)c1CBr
InChIInChI=1S/C9H7BrF3NO3/c1-16-8-6(2-10)7(17-9(11,12)13)5(4-15)3-14-8/h3-4H,2H2,1H3
InChIKeyQQRFTPFQYKCJAM-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-[5-(bromomethyl)-6-methoxy-4-(trifluoromethoxy)-3-pyridinyl]acetonitrile
CID 134672104
4-(bromomethyl)-2-methoxy-3-(trifluoromethoxy)-5-(trifluoromethyl)pyridine
CID 134665360
4-(bromomethyl)-6-methoxy-5-(trifluoromethoxy)pyridin-3-ol
CID 130111744
4-methoxy-6-methyl-5-(trifluoromethoxy)pyridine-3-carbaldehyde
CID 134666348
4-(bromomethyl)-5-(difluoromethyl)-2-methoxy-3-(trifluoromethoxy)pyridine
CID 134675551
6-(bromomethyl)-5-iodo-4-(trifluoromethoxy)pyridine-3-carbaldehyde
CID 130113178
4-(bromomethyl)-5-(difluoromethyl)-6-methoxypyridine-3-carbaldehyde
CID 118807298
6-(bromomethyl)-5-(trifluoromethoxy)-4-(trifluoromethyl)pyridine-3-carbaldehyde
CID 134672645
5-(aminomethyl)-6-iodo-4-(trifluoromethoxy)pyridine-3-carbaldehyde
CID 134661449
4-(bromomethyl)-5-methoxy-6-(trifluoromethoxy)pyridin-3-ol
CID 130111742
5-(chloromethyl)-2-methoxy-4-(trifluoromethoxy)pyridine-3-carbaldehyde
CID 134679465
2-(bromomethyl)-6-methoxy-5-(trifluoromethoxy)pyridine-3-carbaldehyde
CID 118821393

Frequently Asked Questions

What is the IUPAC name of 5-(bromomethyl)-6-methoxy-4-(trifluoromethoxy)pyridine-3-carbaldehyde?
The IUPAC name of 5-(bromomethyl)-6-methoxy-4-(trifluoromethoxy)pyridine-3-carbaldehyde (CID 134672122) is 5-(bromomethyl)-6-methoxy-4-(trifluoromethoxy)pyridine-3-carbaldehyde.
What is the SMILES notation for 5-(bromomethyl)-6-methoxy-4-(trifluoromethoxy)pyridine-3-carbaldehyde?
The canonical SMILES for 5-(bromomethyl)-6-methoxy-4-(trifluoromethoxy)pyridine-3-carbaldehyde is COc1ncc(C=O)c(OC(F)(F)F)c1CBr.
What is the InChIKey of 5-(bromomethyl)-6-methoxy-4-(trifluoromethoxy)pyridine-3-carbaldehyde?
The InChIKey is QQRFTPFQYKCJAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7BrF3NO3/c1-16-8-6(2-10)7(17-9(11,12)13)5(4-15)3-14-8/h3-4H,2H2,1H3.
What are the key properties of 5-(bromomethyl)-6-methoxy-4-(trifluoromethoxy)pyridine-3-carbaldehyde?
5-(bromomethyl)-6-methoxy-4-(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 5-(bromomethyl)-6-methoxy-4-(trifluoromethoxy)pyridine-3-carbaldehyde is sourced from PubChem (CID 134672122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).