2-[2,4-bis(trifluoromethyl)phenyl]-4-hexoxypyrimidine

C18H18F6N2O — CID 141373832

IUPAC2-[2,4-bis(trifluoromethyl)phenyl]-4-hexoxypyrimidine
SMILESCCCCCCOc1ccnc(-c2ccc(C(F)(F)F)cc2C(F)(F)F)n1
InChIInChI=1S/C18H18F6N2O/c1-2-3-4-5-10-27-15-8-9-25-16(26-15)13-7-6-12(17(19,20)21)11-14(13)18(22,23)24/h6-9,11H,2-5,10H2,1H3
InChIKeyFZMIRKZRFSMEPM-UHFFFAOYSA-N
MW392.34 g/mol
LogP6.14
Rot. Bonds7

About 2-[2,4-bis(trifluoromethyl)phenyl]-4-hexoxypyrimidine

2-[2,4-bis(trifluoromethyl)phenyl]-4-hexoxypyrimidine (PubChem CID 141373832) has the molecular formula C18H18F6N2O and a molecular weight of 392.34 g/mol. Its IUPAC name is 2-[2,4-bis(trifluoromethyl)phenyl]-4-hexoxypyrimidine.

Molecular Properties

Compound Name2-[2,4-bis(trifluoromethyl)phenyl]-4-hexoxypyrimidine
PubChem CID141373832
Molecular FormulaC18H18F6N2O
Molecular Weight392.34 g/mol
Exact Mass392.13
IUPAC Name2-[2,4-bis(trifluoromethyl)phenyl]-4-hexoxypyrimidine
SMILESCCCCCCOc1ccnc(-c2ccc(C(F)(F)F)cc2C(F)(F)F)n1
InChIInChI=1S/C18H18F6N2O/c1-2-3-4-5-10-27-15-8-9-25-16(26-15)13-7-6-12(17(19,20)21)11-14(13)18(22,23)24/h6-9,11H,2-5,10H2,1H3
InChIKeyFZMIRKZRFSMEPM-UHFFFAOYSA-N
XLogP6.14
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.34
LogP ≤ 56.14
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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Frequently Asked Questions

What is the IUPAC name of 2-[2,4-bis(trifluoromethyl)phenyl]-4-hexoxypyrimidine?
The IUPAC name of 2-[2,4-bis(trifluoromethyl)phenyl]-4-hexoxypyrimidine (CID 141373832) is 2-[2,4-bis(trifluoromethyl)phenyl]-4-hexoxypyrimidine.
What is the SMILES notation for 2-[2,4-bis(trifluoromethyl)phenyl]-4-hexoxypyrimidine?
The canonical SMILES for 2-[2,4-bis(trifluoromethyl)phenyl]-4-hexoxypyrimidine is CCCCCCOc1ccnc(-c2ccc(C(F)(F)F)cc2C(F)(F)F)n1.
What is the InChIKey of 2-[2,4-bis(trifluoromethyl)phenyl]-4-hexoxypyrimidine?
The InChIKey is FZMIRKZRFSMEPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18F6N2O/c1-2-3-4-5-10-27-15-8-9-25-16(26-15)13-7-6-12(17(19,20)21)11-14(13)18(22,23)24/h6-9,11H,2-5,10H2,1H3.
What are the key properties of 2-[2,4-bis(trifluoromethyl)phenyl]-4-hexoxypyrimidine?
2-[2,4-bis(trifluoromethyl)phenyl]-4-hexoxypyrimidine has a molecular weight of 392.34 g/mol, XLogP of 6.14, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,4-bis(trifluoromethyl)phenyl]-4-hexoxypyrimidine is sourced from PubChem (CID 141373832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).