4-methyl-2-[(E)-4,4,4-trifluorobut-2-enoxy]-6-[3-(trifluoromethyl)phenoxy]pyridine

C17H13F6NO2 — CID 22572629

IUPAC4-methyl-2-[(E)-4,4,4-trifluorobut-2-enoxy]-6-[3-(trifluoromethyl)phenoxy]pyridine
SMILESCc1cc(OC/C=C/C(F)(F)F)nc(Oc2cccc(C(F)(F)F)c2)c1
InChIInChI=1S/C17H13F6NO2/c1-11-8-14(25-7-3-6-16(18,19)20)24-15(9-11)26-13-5-2-4-12(10-13)17(21,22)23/h2-6,8-10H,7H2,1H3/b6-3+
InChIKeyBDIGTLFQNRTCCS-ZZXKWVIFSA-N
MW377.28 g/mol
LogP5.70
Rot. Bonds5

About 4-methyl-2-[(E)-4,4,4-trifluorobut-2-enoxy]-6-[3-(trifluoromethyl)phenoxy]pyridine

4-methyl-2-[(E)-4,4,4-trifluorobut-2-enoxy]-6-[3-(trifluoromethyl)phenoxy]pyridine (PubChem CID 22572629) has the molecular formula C17H13F6NO2 and a molecular weight of 377.28 g/mol. Its IUPAC name is 4-methyl-2-[(E)-4,4,4-trifluorobut-2-enoxy]-6-[3-(trifluoromethyl)phenoxy]pyridine.

Molecular Properties

Compound Name4-methyl-2-[(E)-4,4,4-trifluorobut-2-enoxy]-6-[3-(trifluoromethyl)phenoxy]pyridine
PubChem CID22572629
Molecular FormulaC17H13F6NO2
Molecular Weight377.28 g/mol
Exact Mass377.09
IUPAC Name4-methyl-2-[(E)-4,4,4-trifluorobut-2-enoxy]-6-[3-(trifluoromethyl)phenoxy]pyridine
SMILESCc1cc(OC/C=C/C(F)(F)F)nc(Oc2cccc(C(F)(F)F)c2)c1
InChIInChI=1S/C17H13F6NO2/c1-11-8-14(25-7-3-6-16(18,19)20)24-15(9-11)26-13-5-2-4-12(10-13)17(21,22)23/h2-6,8-10H,7H2,1H3/b6-3+
InChIKeyBDIGTLFQNRTCCS-ZZXKWVIFSA-N
XLogP5.70
TPSA31.35 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500377.28
LogP ≤ 55.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-methyl-2-[3-(trifluoromethyl)phenoxy]-6-[3-(trifluoromethylsulfanyl)prop-2-enoxy]pyridine
CID 73453968
2-[3-chloro-3-(trifluoromethylsulfanyl)prop-2-enoxy]-4-methyl-6-[3-(trifluoromethyl)phenoxy]pyridine
CID 91149649
4-methyl-2-[3-(trifluoromethyl)phenoxy]-6-[1-(trifluoromethylsulfanyl)prop-1-enoxy]pyridine
CID 91023650
4-methylsulfanyl-2,6-bis[3-(trifluoromethyl)phenoxy]pyridine
CID 21471060
4-methyl-6-[3-(trifluoromethyl)phenoxy]pyrimidin-2-amine
CID 14724234
4,6-bis[3-(trifluoromethyl)phenoxy]pyrimidine
CID 11516885
N-ethyl-2-methyl-6-[3-(trifluoromethyl)phenoxy]pyrimidin-4-amine
CID 80874519
6-[3-(trifluoromethyl)phenoxy]pyridine-2-carboxylic acid
CID 4271775
4-methyl-6-[3-(trifluoromethyl)phenoxy]-2-[4-(trifluoromethyl)phenoxy]pyrimidine
CID 152556619
4,6-bis[3-(trifluoromethyl)phenoxy]-1H-pyrimidin-2-one
CID 4035854
2-methyl-5-[6-[3-(trifluoromethyl)phenoxy]-2-pyridinyl]-1,3,4-oxadiazole
CID 18921384
(E)-2-methyl-3-[6-[3-(trifluoromethyl)phenoxy]-3-pyridinyl]prop-2-enoic acid
CID 170873343

Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-[(E)-4,4,4-trifluorobut-2-enoxy]-6-[3-(trifluoromethyl)phenoxy]pyridine?
The IUPAC name of 4-methyl-2-[(E)-4,4,4-trifluorobut-2-enoxy]-6-[3-(trifluoromethyl)phenoxy]pyridine (CID 22572629) is 4-methyl-2-[(E)-4,4,4-trifluorobut-2-enoxy]-6-[3-(trifluoromethyl)phenoxy]pyridine.
What is the SMILES notation for 4-methyl-2-[(E)-4,4,4-trifluorobut-2-enoxy]-6-[3-(trifluoromethyl)phenoxy]pyridine?
The canonical SMILES for 4-methyl-2-[(E)-4,4,4-trifluorobut-2-enoxy]-6-[3-(trifluoromethyl)phenoxy]pyridine is Cc1cc(OC/C=C/C(F)(F)F)nc(Oc2cccc(C(F)(F)F)c2)c1.
What is the InChIKey of 4-methyl-2-[(E)-4,4,4-trifluorobut-2-enoxy]-6-[3-(trifluoromethyl)phenoxy]pyridine?
The InChIKey is BDIGTLFQNRTCCS-ZZXKWVIFSA-N. The full InChI is InChI=1S/C17H13F6NO2/c1-11-8-14(25-7-3-6-16(18,19)20)24-15(9-11)26-13-5-2-4-12(10-13)17(21,22)23/h2-6,8-10H,7H2,1H3/b6-3+.
What are the key properties of 4-methyl-2-[(E)-4,4,4-trifluorobut-2-enoxy]-6-[3-(trifluoromethyl)phenoxy]pyridine?
4-methyl-2-[(E)-4,4,4-trifluorobut-2-enoxy]-6-[3-(trifluoromethyl)phenoxy]pyridine has a molecular weight of 377.28 g/mol, XLogP of 5.70, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-[(E)-4,4,4-trifluorobut-2-enoxy]-6-[3-(trifluoromethyl)phenoxy]pyridine is sourced from PubChem (CID 22572629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).