2-[2-chloro-4-(trifluoromethyl)phenyl]-3,6-diethyl-5-hexan-3-yloxypyrazine

C21H26ClF3N2O — CID 22248903

IUPAC2-[2-chloro-4-(trifluoromethyl)phenyl]-3,6-diethyl-5-hexan-3-yloxypyrazine
SMILESCCCC(CC)Oc1nc(CC)c(-c2ccc(C(F)(F)F)cc2Cl)nc1CC
InChIInChI=1S/C21H26ClF3N2O/c1-5-9-14(6-2)28-20-18(8-4)26-19(17(7-3)27-20)15-11-10-13(12-16(15)22)21(23,24)25/h10-12,14H,5-9H2,1-4H3
InChIKeyQHMXFNOPGSWWGW-UHFFFAOYSA-N
MW414.90 g/mol
LogP6.90
Rot. Bonds8

About 2-[2-chloro-4-(trifluoromethyl)phenyl]-3,6-diethyl-5-hexan-3-yloxypyrazine

2-[2-chloro-4-(trifluoromethyl)phenyl]-3,6-diethyl-5-hexan-3-yloxypyrazine (PubChem CID 22248903) has the molecular formula C21H26ClF3N2O and a molecular weight of 414.90 g/mol. Its IUPAC name is 2-[2-chloro-4-(trifluoromethyl)phenyl]-3,6-diethyl-5-hexan-3-yloxypyrazine.

Molecular Properties

Compound Name2-[2-chloro-4-(trifluoromethyl)phenyl]-3,6-diethyl-5-hexan-3-yloxypyrazine
PubChem CID22248903
Molecular FormulaC21H26ClF3N2O
Molecular Weight414.90 g/mol
Exact Mass414.17
IUPAC Name2-[2-chloro-4-(trifluoromethyl)phenyl]-3,6-diethyl-5-hexan-3-yloxypyrazine
SMILESCCCC(CC)Oc1nc(CC)c(-c2ccc(C(F)(F)F)cc2Cl)nc1CC
InChIInChI=1S/C21H26ClF3N2O/c1-5-9-14(6-2)28-20-18(8-4)26-19(17(7-3)27-20)15-11-10-13(12-16(15)22)21(23,24)25/h10-12,14H,5-9H2,1-4H3
InChIKeyQHMXFNOPGSWWGW-UHFFFAOYSA-N
XLogP6.90
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.90
LogP ≤ 56.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[2-chloro-4-(trifluoromethyl)phenyl]-3,6-diethyl-5-hexan-3-yloxypyrazine?
The IUPAC name of 2-[2-chloro-4-(trifluoromethyl)phenyl]-3,6-diethyl-5-hexan-3-yloxypyrazine (CID 22248903) is 2-[2-chloro-4-(trifluoromethyl)phenyl]-3,6-diethyl-5-hexan-3-yloxypyrazine.
What is the SMILES notation for 2-[2-chloro-4-(trifluoromethyl)phenyl]-3,6-diethyl-5-hexan-3-yloxypyrazine?
The canonical SMILES for 2-[2-chloro-4-(trifluoromethyl)phenyl]-3,6-diethyl-5-hexan-3-yloxypyrazine is CCCC(CC)Oc1nc(CC)c(-c2ccc(C(F)(F)F)cc2Cl)nc1CC.
What is the InChIKey of 2-[2-chloro-4-(trifluoromethyl)phenyl]-3,6-diethyl-5-hexan-3-yloxypyrazine?
The InChIKey is QHMXFNOPGSWWGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26ClF3N2O/c1-5-9-14(6-2)28-20-18(8-4)26-19(17(7-3)27-20)15-11-10-13(12-16(15)22)21(23,24)25/h10-12,14H,5-9H2,1-4H3.
What are the key properties of 2-[2-chloro-4-(trifluoromethyl)phenyl]-3,6-diethyl-5-hexan-3-yloxypyrazine?
2-[2-chloro-4-(trifluoromethyl)phenyl]-3,6-diethyl-5-hexan-3-yloxypyrazine has a molecular weight of 414.90 g/mol, XLogP of 6.90, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-chloro-4-(trifluoromethyl)phenyl]-3,6-diethyl-5-hexan-3-yloxypyrazine is sourced from PubChem (CID 22248903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).