5-(bromomethyl)-3-(trifluoromethoxy)-4-(trifluoromethyl)pyridine-2-carbaldehyde

C9H4BrF6NO2 — CID 134667822

IUPAC5-(bromomethyl)-3-(trifluoromethoxy)-4-(trifluoromethyl)pyridine-2-carbaldehyde
SMILESO=Cc1ncc(CBr)c(C(F)(F)F)c1OC(F)(F)F
InChIInChI=1S/C9H4BrF6NO2/c10-1-4-2-17-5(3-18)7(19-9(14,15)16)6(4)8(11,12)13/h2-3H,1H2
InChIKeyLQFFYFFUMZIJPX-UHFFFAOYSA-N
MW352.03 g/mol
LogP3.71
Rot. Bonds3

About 5-(bromomethyl)-3-(trifluoromethoxy)-4-(trifluoromethyl)pyridine-2-carbaldehyde

5-(bromomethyl)-3-(trifluoromethoxy)-4-(trifluoromethyl)pyridine-2-carbaldehyde (PubChem CID 134667822) has the molecular formula C9H4BrF6NO2 and a molecular weight of 352.03 g/mol. Its IUPAC name is 5-(bromomethyl)-3-(trifluoromethoxy)-4-(trifluoromethyl)pyridine-2-carbaldehyde.

Molecular Properties

Compound Name5-(bromomethyl)-3-(trifluoromethoxy)-4-(trifluoromethyl)pyridine-2-carbaldehyde
PubChem CID134667822
Molecular FormulaC9H4BrF6NO2
Molecular Weight352.03 g/mol
Exact Mass350.93
IUPAC Name5-(bromomethyl)-3-(trifluoromethoxy)-4-(trifluoromethyl)pyridine-2-carbaldehyde
SMILESO=Cc1ncc(CBr)c(C(F)(F)F)c1OC(F)(F)F
InChIInChI=1S/C9H4BrF6NO2/c10-1-4-2-17-5(3-18)7(19-9(14,15)16)6(4)8(11,12)13/h2-3H,1H2
InChIKeyLQFFYFFUMZIJPX-UHFFFAOYSA-N
XLogP3.71
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.03
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[5-(bromomethyl)-3-(trifluoromethoxy)-4-(trifluoromethyl)-2-pyridinyl]methanol
CID 134671563
4-(bromomethyl)-5-hydroxy-3-(trifluoromethoxy)pyridine-2-carbaldehyde
CID 130112441
methyl 5-(bromomethyl)-3-(trifluoromethoxy)-4-(trifluoromethyl)pyridine-2-carboxylate
CID 134663702
methyl 2-[5-(bromomethyl)-3-(trifluoromethoxy)-4-(trifluoromethyl)-2-pyridinyl]acetate
CID 134682906
6-(bromomethyl)-5-(trifluoromethoxy)-4-(trifluoromethyl)pyridine-3-carbaldehyde
CID 134672645
3-(bromomethyl)-5-iodo-4-(trifluoromethoxy)pyridine-2-carbaldehyde
CID 130113208
4-methoxy-3-(trifluoromethoxy)-5-(trifluoromethyl)pyridine-2-carbaldehyde
CID 134665245
5-(bromomethyl)-4-methoxy-3-(trifluoromethoxy)-2-(trifluoromethyl)pyridine
CID 134660474
2-(bromomethyl)-5-(trifluoromethoxy)-4-(trifluoromethyl)pyridine-3-carbaldehyde
CID 134671574
2-(bromomethyl)-3-(trifluoromethoxy)-5-(trifluoromethyl)pyridine-4-carbaldehyde
CID 134676064
2-[5-(bromomethyl)-2-(trifluoromethoxy)-4-(trifluoromethyl)-3-pyridinyl]acetonitrile
CID 134670808
2-(bromomethyl)-5-(difluoromethyl)-3-(trifluoromethoxy)-4-(trifluoromethyl)pyridine
CID 134667801

Frequently Asked Questions

What is the IUPAC name of 5-(bromomethyl)-3-(trifluoromethoxy)-4-(trifluoromethyl)pyridine-2-carbaldehyde?
The IUPAC name of 5-(bromomethyl)-3-(trifluoromethoxy)-4-(trifluoromethyl)pyridine-2-carbaldehyde (CID 134667822) is 5-(bromomethyl)-3-(trifluoromethoxy)-4-(trifluoromethyl)pyridine-2-carbaldehyde.
What is the SMILES notation for 5-(bromomethyl)-3-(trifluoromethoxy)-4-(trifluoromethyl)pyridine-2-carbaldehyde?
The canonical SMILES for 5-(bromomethyl)-3-(trifluoromethoxy)-4-(trifluoromethyl)pyridine-2-carbaldehyde is O=Cc1ncc(CBr)c(C(F)(F)F)c1OC(F)(F)F.
What is the InChIKey of 5-(bromomethyl)-3-(trifluoromethoxy)-4-(trifluoromethyl)pyridine-2-carbaldehyde?
The InChIKey is LQFFYFFUMZIJPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H4BrF6NO2/c10-1-4-2-17-5(3-18)7(19-9(14,15)16)6(4)8(11,12)13/h2-3H,1H2.
What are the key properties of 5-(bromomethyl)-3-(trifluoromethoxy)-4-(trifluoromethyl)pyridine-2-carbaldehyde?
5-(bromomethyl)-3-(trifluoromethoxy)-4-(trifluoromethyl)pyridine-2-carbaldehyde has a molecular weight of 352.03 g/mol, XLogP of 3.71, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(bromomethyl)-3-(trifluoromethoxy)-4-(trifluoromethyl)pyridine-2-carbaldehyde is sourced from PubChem (CID 134667822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).