3-cyclopropyl-1-methoxy-5-[2-methoxy-4-(trifluoromethoxy)phenoxy]-2-(trifluoromethyl)pyridin-1-ium

C18H16F6NO4+ — CID 154990244

IUPAC3-cyclopropyl-1-methoxy-5-[2-methoxy-4-(trifluoromethoxy)phenoxy]-2-(trifluoromethyl)pyridin-1-ium
SMILESCOc1cc(OC(F)(F)F)ccc1Oc1cc(C2CC2)c(C(F)(F)F)[n+](OC)c1
InChIInChI=1S/C18H16F6NO4/c1-26-15-8-11(29-18(22,23)24)5-6-14(15)28-12-7-13(10-3-4-10)16(17(19,20)21)25(9-12)27-2/h5-10H,3-4H2,1-2H3/q+1
InChIKeyWFIWIRPGDDQDRM-UHFFFAOYSA-N
MW424.32 g/mol
LogP4.63
Rot. Bonds6

About 3-cyclopropyl-1-methoxy-5-[2-methoxy-4-(trifluoromethoxy)phenoxy]-2-(trifluoromethyl)pyridin-1-ium

3-cyclopropyl-1-methoxy-5-[2-methoxy-4-(trifluoromethoxy)phenoxy]-2-(trifluoromethyl)pyridin-1-ium (PubChem CID 154990244) has the molecular formula C18H16F6NO4+ and a molecular weight of 424.32 g/mol. Its IUPAC name is 3-cyclopropyl-1-methoxy-5-[2-methoxy-4-(trifluoromethoxy)phenoxy]-2-(trifluoromethyl)pyridin-1-ium.

Molecular Properties

Compound Name3-cyclopropyl-1-methoxy-5-[2-methoxy-4-(trifluoromethoxy)phenoxy]-2-(trifluoromethyl)pyridin-1-ium
PubChem CID154990244
Molecular FormulaC18H16F6NO4+
Molecular Weight424.32 g/mol
Exact Mass424.10
IUPAC Name3-cyclopropyl-1-methoxy-5-[2-methoxy-4-(trifluoromethoxy)phenoxy]-2-(trifluoromethyl)pyridin-1-ium
SMILESCOc1cc(OC(F)(F)F)ccc1Oc1cc(C2CC2)c(C(F)(F)F)[n+](OC)c1
InChIInChI=1S/C18H16F6NO4/c1-26-15-8-11(29-18(22,23)24)5-6-14(15)28-12-7-13(10-3-4-10)16(17(19,20)21)25(9-12)27-2/h5-10H,3-4H2,1-2H3/q+1
InChIKeyWFIWIRPGDDQDRM-UHFFFAOYSA-N
XLogP4.63
TPSA40.80 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.32
LogP ≤ 54.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

5-cyclopropyl-3-[2-methoxy-4-(trifluoromethoxy)phenoxy]-2-methyl-6-(trifluoromethyl)pyridine
CID 154644952
4-cyclopropyl-2-[2-methoxy-4-(trifluoromethoxy)phenoxy]-5-(trifluoromethyl)benzaldehyde
CID 137406486
1,2-dimethoxy-4-(trifluoromethoxy)benzene
CID 58342037
5-[2-methoxy-4-(trifluoromethoxy)phenoxy]-3-methyl-2-(trifluoromethyl)pyridine
CID 170311859
4-cyclopropyl-2-[2-methoxy-4-(trifluoromethoxy)phenoxy]-6-methylbenzamide
CID 154645531
[2-methoxy-5-(trifluoromethoxy)phenyl]azanide
CID 158966007
4-cyclopropyl-5-fluoro-2-[2-methoxy-4-(trifluoromethoxy)phenoxy]-N-pyridin-4-ylbenzamide
CID 137408801
(2R)-2-[2-methoxy-5-(trifluoromethoxy)phenyl]pyrrolidine;hydrochloride
CID 171196000
(2R)-2-[2-methoxy-4-(trifluoromethoxy)phenyl]pyrrolidine
CID 171196183
1-iodo-2-methoxy-4-(trifluoromethoxy)benzene
CID 53415972
N-(2-acetyl-4-pyridinyl)-4-cyclopropyl-5-fluoro-2-[2-methoxy-4-(trifluoromethoxy)phenoxy]benzamide
CID 159986391
3-[2-methoxy-4-(trifluoromethoxy)phenoxy]-5-(trifluoromethyl)pyridine-2-carbonyl chloride
CID 137406655

Frequently Asked Questions

What is the IUPAC name of 3-cyclopropyl-1-methoxy-5-[2-methoxy-4-(trifluoromethoxy)phenoxy]-2-(trifluoromethyl)pyridin-1-ium?
The IUPAC name of 3-cyclopropyl-1-methoxy-5-[2-methoxy-4-(trifluoromethoxy)phenoxy]-2-(trifluoromethyl)pyridin-1-ium (CID 154990244) is 3-cyclopropyl-1-methoxy-5-[2-methoxy-4-(trifluoromethoxy)phenoxy]-2-(trifluoromethyl)pyridin-1-ium.
What is the SMILES notation for 3-cyclopropyl-1-methoxy-5-[2-methoxy-4-(trifluoromethoxy)phenoxy]-2-(trifluoromethyl)pyridin-1-ium?
The canonical SMILES for 3-cyclopropyl-1-methoxy-5-[2-methoxy-4-(trifluoromethoxy)phenoxy]-2-(trifluoromethyl)pyridin-1-ium is COc1cc(OC(F)(F)F)ccc1Oc1cc(C2CC2)c(C(F)(F)F)[n+](OC)c1.
What is the InChIKey of 3-cyclopropyl-1-methoxy-5-[2-methoxy-4-(trifluoromethoxy)phenoxy]-2-(trifluoromethyl)pyridin-1-ium?
The InChIKey is WFIWIRPGDDQDRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16F6NO4/c1-26-15-8-11(29-18(22,23)24)5-6-14(15)28-12-7-13(10-3-4-10)16(17(19,20)21)25(9-12)27-2/h5-10H,3-4H2,1-2H3/q+1.
What are the key properties of 3-cyclopropyl-1-methoxy-5-[2-methoxy-4-(trifluoromethoxy)phenoxy]-2-(trifluoromethyl)pyridin-1-ium?
3-cyclopropyl-1-methoxy-5-[2-methoxy-4-(trifluoromethoxy)phenoxy]-2-(trifluoromethyl)pyridin-1-ium has a molecular weight of 424.32 g/mol, XLogP of 4.63, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclopropyl-1-methoxy-5-[2-methoxy-4-(trifluoromethoxy)phenoxy]-2-(trifluoromethyl)pyridin-1-ium is sourced from PubChem (CID 154990244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).