2-decoxy-5-[4-(trifluoromethyl)phenyl]pyrazine

C21H27F3N2O — CID 139625408

IUPAC2-decoxy-5-[4-(trifluoromethyl)phenyl]pyrazine
SMILESCCCCCCCCCCOc1cnc(-c2ccc(C(F)(F)F)cc2)cn1
InChIInChI=1S/C21H27F3N2O/c1-2-3-4-5-6-7-8-9-14-27-20-16-25-19(15-26-20)17-10-12-18(13-11-17)21(22,23)24/h10-13,15-16H,2-9,14H2,1H3
InChIKeyYXEMIFKMYQOFPD-UHFFFAOYSA-N
MW380.45 g/mol
LogP6.68
Rot. Bonds11

About 2-decoxy-5-[4-(trifluoromethyl)phenyl]pyrazine

2-decoxy-5-[4-(trifluoromethyl)phenyl]pyrazine (PubChem CID 139625408) has the molecular formula C21H27F3N2O and a molecular weight of 380.45 g/mol. Its IUPAC name is 2-decoxy-5-[4-(trifluoromethyl)phenyl]pyrazine.

Molecular Properties

Compound Name2-decoxy-5-[4-(trifluoromethyl)phenyl]pyrazine
PubChem CID139625408
Molecular FormulaC21H27F3N2O
Molecular Weight380.45 g/mol
Exact Mass380.21
IUPAC Name2-decoxy-5-[4-(trifluoromethyl)phenyl]pyrazine
SMILESCCCCCCCCCCOc1cnc(-c2ccc(C(F)(F)F)cc2)cn1
InChIInChI=1S/C21H27F3N2O/c1-2-3-4-5-6-7-8-9-14-27-20-16-25-19(15-26-20)17-10-12-18(13-11-17)21(22,23)24/h10-13,15-16H,2-9,14H2,1H3
InChIKeyYXEMIFKMYQOFPD-UHFFFAOYSA-N
XLogP6.68
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.45
LogP ≤ 56.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-heptoxy-5-(4-heptoxyphenyl)pyrazine
CID 19103384
2,5-bis(4-hexoxyphenyl)pyrazine
CID 86183417
2-(4-butoxybutoxy)-5-[6-(4-butoxybutoxy)-3-pyridinyl]pyrazine
CID 22412891
4-(5-butoxypyrazin-2-yl)benzonitrile
CID 71330453
2-(4-heptylphenyl)-5-[(4-heptylphenyl)methoxy]pyrazine
CID 57061929
(1S)-1-[6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]heptan-1-ol
CID 67344061
2-(4-hexylphenyl)-5-[(4-propylphenyl)methoxy]pyrazine
CID 57317122
2-(4-dodecoxyphenyl)-5-[(2S)-octan-2-yl]oxypyrazine
CID 14365796
[5-(4-hexoxyphenyl)pyrazin-2-yl] (4-octoxyphenyl) carbonate
CID 70426320
2-(6-octoxy-3-pyridinyl)-5-(4-phenylmethoxyphenyl)pyrazine
CID 22412778
1-butoxy-4-(trifluoromethyl)benzene
CID 16731800
2-[(4-pentylphenyl)methoxy]-5-(4-propoxyphenyl)pyrazine
CID 19859086

Frequently Asked Questions

What is the IUPAC name of 2-decoxy-5-[4-(trifluoromethyl)phenyl]pyrazine?
The IUPAC name of 2-decoxy-5-[4-(trifluoromethyl)phenyl]pyrazine (CID 139625408) is 2-decoxy-5-[4-(trifluoromethyl)phenyl]pyrazine.
What is the SMILES notation for 2-decoxy-5-[4-(trifluoromethyl)phenyl]pyrazine?
The canonical SMILES for 2-decoxy-5-[4-(trifluoromethyl)phenyl]pyrazine is CCCCCCCCCCOc1cnc(-c2ccc(C(F)(F)F)cc2)cn1.
What is the InChIKey of 2-decoxy-5-[4-(trifluoromethyl)phenyl]pyrazine?
The InChIKey is YXEMIFKMYQOFPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27F3N2O/c1-2-3-4-5-6-7-8-9-14-27-20-16-25-19(15-26-20)17-10-12-18(13-11-17)21(22,23)24/h10-13,15-16H,2-9,14H2,1H3.
What are the key properties of 2-decoxy-5-[4-(trifluoromethyl)phenyl]pyrazine?
2-decoxy-5-[4-(trifluoromethyl)phenyl]pyrazine has a molecular weight of 380.45 g/mol, XLogP of 6.68, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-decoxy-5-[4-(trifluoromethyl)phenyl]pyrazine is sourced from PubChem (CID 139625408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).