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

C9H4BrF6NO2 — CID 134671574

IUPAC2-(bromomethyl)-5-(trifluoromethoxy)-4-(trifluoromethyl)pyridine-3-carbaldehyde
SMILESO=Cc1c(CBr)ncc(OC(F)(F)F)c1C(F)(F)F
InChIInChI=1S/C9H4BrF6NO2/c10-1-5-4(3-18)7(8(11,12)13)6(2-17-5)19-9(14,15)16/h2-3H,1H2
InChIKeyOYOUGJJAFGOWOV-UHFFFAOYSA-N
MW352.03 g/mol
LogP3.71
Rot. Bonds3

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

2-(bromomethyl)-5-(trifluoromethoxy)-4-(trifluoromethyl)pyridine-3-carbaldehyde (PubChem CID 134671574) has the molecular formula C9H4BrF6NO2 and a molecular weight of 352.03 g/mol. Its IUPAC name is 2-(bromomethyl)-5-(trifluoromethoxy)-4-(trifluoromethyl)pyridine-3-carbaldehyde.

Molecular Properties

Compound Name2-(bromomethyl)-5-(trifluoromethoxy)-4-(trifluoromethyl)pyridine-3-carbaldehyde
PubChem CID134671574
Molecular FormulaC9H4BrF6NO2
Molecular Weight352.03 g/mol
Exact Mass350.93
IUPAC Name2-(bromomethyl)-5-(trifluoromethoxy)-4-(trifluoromethyl)pyridine-3-carbaldehyde
SMILESO=Cc1c(CBr)ncc(OC(F)(F)F)c1C(F)(F)F
InChIInChI=1S/C9H4BrF6NO2/c10-1-5-4(3-18)7(8(11,12)13)6(2-17-5)19-9(14,15)16/h2-3H,1H2
InChIKeyOYOUGJJAFGOWOV-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

6-(bromomethyl)-5-(trifluoromethoxy)-4-(trifluoromethyl)pyridine-3-carbaldehyde
CID 134672645
2-(bromomethyl)-3-(trifluoromethoxy)-5-(trifluoromethyl)pyridine-4-carbaldehyde
CID 134676064
[2-(bromomethyl)-5-(trifluoromethoxy)-3-(trifluoromethyl)-4-pyridinyl]methanol
CID 134672615
3-(bromomethyl)-2-iodo-5-(trifluoromethoxy)-4-(trifluoromethyl)pyridine
CID 134667272
2-(chloromethyl)-3-iodo-5-(trifluoromethoxy)-4-(trifluoromethyl)pyridine
CID 118810105
6-(bromomethyl)-5-iodo-4-(trifluoromethoxy)pyridine-3-carbaldehyde
CID 130113178
2-[3-hydroxy-5-(trifluoromethoxy)-4-(trifluoromethyl)-2-pyridinyl]acetic acid
CID 134678704
5-(bromomethyl)-3-(trifluoromethoxy)-4-(trifluoromethyl)pyridine-2-carbaldehyde
CID 134667822
2-[2-(bromomethyl)-4-methyl-5-(trifluoromethoxy)-3-pyridinyl]acetonitrile
CID 118804434
2-(bromomethyl)-5-methoxy-3-methyl-4-(trifluoromethoxy)pyridine
CID 130113320
2-(bromomethyl)-5-(difluoromethyl)-3-(trifluoromethoxy)-4-(trifluoromethyl)pyridine
CID 134667801
2-(bromomethyl)-4-nitro-5-(trifluoromethoxy)pyridin-3-ol
CID 134678331

Frequently Asked Questions

What is the IUPAC name of 2-(bromomethyl)-5-(trifluoromethoxy)-4-(trifluoromethyl)pyridine-3-carbaldehyde?
The IUPAC name of 2-(bromomethyl)-5-(trifluoromethoxy)-4-(trifluoromethyl)pyridine-3-carbaldehyde (CID 134671574) is 2-(bromomethyl)-5-(trifluoromethoxy)-4-(trifluoromethyl)pyridine-3-carbaldehyde.
What is the SMILES notation for 2-(bromomethyl)-5-(trifluoromethoxy)-4-(trifluoromethyl)pyridine-3-carbaldehyde?
The canonical SMILES for 2-(bromomethyl)-5-(trifluoromethoxy)-4-(trifluoromethyl)pyridine-3-carbaldehyde is O=Cc1c(CBr)ncc(OC(F)(F)F)c1C(F)(F)F.
What is the InChIKey of 2-(bromomethyl)-5-(trifluoromethoxy)-4-(trifluoromethyl)pyridine-3-carbaldehyde?
The InChIKey is OYOUGJJAFGOWOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H4BrF6NO2/c10-1-5-4(3-18)7(8(11,12)13)6(2-17-5)19-9(14,15)16/h2-3H,1H2.
What are the key properties of 2-(bromomethyl)-5-(trifluoromethoxy)-4-(trifluoromethyl)pyridine-3-carbaldehyde?
2-(bromomethyl)-5-(trifluoromethoxy)-4-(trifluoromethyl)pyridine-3-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 2-(bromomethyl)-5-(trifluoromethoxy)-4-(trifluoromethyl)pyridine-3-carbaldehyde is sourced from PubChem (CID 134671574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).