4-(chloromethyl)-2-(trifluoromethoxy)-6-(trifluoromethyl)pyridine-3-carbaldehyde

C9H4ClF6NO2 — CID 134676086

IUPAC4-(chloromethyl)-2-(trifluoromethoxy)-6-(trifluoromethyl)pyridine-3-carbaldehyde
SMILESO=Cc1c(CCl)cc(C(F)(F)F)nc1OC(F)(F)F
InChIInChI=1S/C9H4ClF6NO2/c10-2-4-1-6(8(11,12)13)17-7(5(4)3-18)19-9(14,15)16/h1,3H,2H2
InChIKeyXVDGOACTKVKDEX-UHFFFAOYSA-N
MW307.58 g/mol
LogP3.55
Rot. Bonds3

About 4-(chloromethyl)-2-(trifluoromethoxy)-6-(trifluoromethyl)pyridine-3-carbaldehyde

4-(chloromethyl)-2-(trifluoromethoxy)-6-(trifluoromethyl)pyridine-3-carbaldehyde (PubChem CID 134676086) has the molecular formula C9H4ClF6NO2 and a molecular weight of 307.58 g/mol. Its IUPAC name is 4-(chloromethyl)-2-(trifluoromethoxy)-6-(trifluoromethyl)pyridine-3-carbaldehyde.

Molecular Properties

Compound Name4-(chloromethyl)-2-(trifluoromethoxy)-6-(trifluoromethyl)pyridine-3-carbaldehyde
PubChem CID134676086
Molecular FormulaC9H4ClF6NO2
Molecular Weight307.58 g/mol
Exact Mass306.98
IUPAC Name4-(chloromethyl)-2-(trifluoromethoxy)-6-(trifluoromethyl)pyridine-3-carbaldehyde
SMILESO=Cc1c(CCl)cc(C(F)(F)F)nc1OC(F)(F)F
InChIInChI=1S/C9H4ClF6NO2/c10-2-4-1-6(8(11,12)13)17-7(5(4)3-18)19-9(14,15)16/h1,3H,2H2
InChIKeyXVDGOACTKVKDEX-UHFFFAOYSA-N
XLogP3.55
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.58
LogP ≤ 53.55
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-(chloromethyl)-4-iodo-2-(trifluoromethoxy)pyridine-3-carbaldehyde
CID 130113288
2-[3-fluoro-2-(trifluoromethoxy)-6-(trifluoromethyl)-4-pyridinyl]acetic acid
CID 134659573
6-(difluoromethyl)-4-fluoro-2-(trifluoromethoxy)pyridine-3-carbaldehyde
CID 134662118
ethyl 2-[3-hydroxy-2-(trifluoromethoxy)-6-(trifluoromethyl)-4-pyridinyl]acetate
CID 134666262
4-(aminomethyl)-3-(trifluoromethoxy)-6-(trifluoromethyl)pyridine-2-sulfonyl chloride
CID 134682381
5-(chloromethyl)-2-methoxy-4-(trifluoromethoxy)pyridine-3-carbaldehyde
CID 134679465
4-(bromomethyl)-3-(difluoromethyl)-2-(trifluoromethoxy)-6-(trifluoromethyl)pyridine
CID 134672595
6-(difluoromethyl)-4-iodo-2-(trifluoromethoxy)pyridine-3-carbaldehyde
CID 134679305
ethyl 2-[3-methoxy-2-(trifluoromethoxy)-6-(trifluoromethyl)-4-pyridinyl]acetate
CID 134681442
2-amino-4-methyl-6-(trifluoromethyl)pyridine-3-carbaldehyde
CID 130154054
2-[3-(aminomethyl)-2-(trifluoromethoxy)-6-(trifluoromethyl)-4-pyridinyl]acetonitrile
CID 134671444
4-(aminomethyl)-3-(trifluoromethoxy)-6-(trifluoromethyl)pyridine-2-sulfonamide
CID 118807327

Frequently Asked Questions

What is the IUPAC name of 4-(chloromethyl)-2-(trifluoromethoxy)-6-(trifluoromethyl)pyridine-3-carbaldehyde?
The IUPAC name of 4-(chloromethyl)-2-(trifluoromethoxy)-6-(trifluoromethyl)pyridine-3-carbaldehyde (CID 134676086) is 4-(chloromethyl)-2-(trifluoromethoxy)-6-(trifluoromethyl)pyridine-3-carbaldehyde.
What is the SMILES notation for 4-(chloromethyl)-2-(trifluoromethoxy)-6-(trifluoromethyl)pyridine-3-carbaldehyde?
The canonical SMILES for 4-(chloromethyl)-2-(trifluoromethoxy)-6-(trifluoromethyl)pyridine-3-carbaldehyde is O=Cc1c(CCl)cc(C(F)(F)F)nc1OC(F)(F)F.
What is the InChIKey of 4-(chloromethyl)-2-(trifluoromethoxy)-6-(trifluoromethyl)pyridine-3-carbaldehyde?
The InChIKey is XVDGOACTKVKDEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H4ClF6NO2/c10-2-4-1-6(8(11,12)13)17-7(5(4)3-18)19-9(14,15)16/h1,3H,2H2.
What are the key properties of 4-(chloromethyl)-2-(trifluoromethoxy)-6-(trifluoromethyl)pyridine-3-carbaldehyde?
4-(chloromethyl)-2-(trifluoromethoxy)-6-(trifluoromethyl)pyridine-3-carbaldehyde has a molecular weight of 307.58 g/mol, XLogP of 3.55, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(chloromethyl)-2-(trifluoromethoxy)-6-(trifluoromethyl)pyridine-3-carbaldehyde is sourced from PubChem (CID 134676086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).