5-nonyl-2-[4-[[4-(trifluoromethoxy)phenyl]methoxy]phenyl]pyrimidine

C27H31F3N2O2 — CID 14438448

IUPAC5-nonyl-2-[4-[[4-(trifluoromethoxy)phenyl]methoxy]phenyl]pyrimidine
SMILESCCCCCCCCCc1cnc(-c2ccc(OCc3ccc(OC(F)(F)F)cc3)cc2)nc1
InChIInChI=1S/C27H31F3N2O2/c1-2-3-4-5-6-7-8-9-22-18-31-26(32-19-22)23-12-16-24(17-13-23)33-20-21-10-14-25(15-11-21)34-27(28,29)30/h10-19H,2-9,20H2,1H3
InChIKeyNYTPYFLKEJMNFF-UHFFFAOYSA-N
MW472.55 g/mol
LogP7.91
Rot. Bonds13

About 5-nonyl-2-[4-[[4-(trifluoromethoxy)phenyl]methoxy]phenyl]pyrimidine

5-nonyl-2-[4-[[4-(trifluoromethoxy)phenyl]methoxy]phenyl]pyrimidine (PubChem CID 14438448) has the molecular formula C27H31F3N2O2 and a molecular weight of 472.55 g/mol. Its IUPAC name is 5-nonyl-2-[4-[[4-(trifluoromethoxy)phenyl]methoxy]phenyl]pyrimidine.

Molecular Properties

Compound Name5-nonyl-2-[4-[[4-(trifluoromethoxy)phenyl]methoxy]phenyl]pyrimidine
PubChem CID14438448
Molecular FormulaC27H31F3N2O2
Molecular Weight472.55 g/mol
Exact Mass472.23
IUPAC Name5-nonyl-2-[4-[[4-(trifluoromethoxy)phenyl]methoxy]phenyl]pyrimidine
SMILESCCCCCCCCCc1cnc(-c2ccc(OCc3ccc(OC(F)(F)F)cc3)cc2)nc1
InChIInChI=1S/C27H31F3N2O2/c1-2-3-4-5-6-7-8-9-22-18-31-26(32-19-22)23-12-16-24(17-13-23)33-20-21-10-14-25(15-11-21)34-27(28,29)30/h10-19H,2-9,20H2,1H3
InChIKeyNYTPYFLKEJMNFF-UHFFFAOYSA-N
XLogP7.91
TPSA44.24 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.55
LogP ≤ 57.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 5-nonyl-2-[4-[[4-(trifluoromethoxy)phenyl]methoxy]phenyl]pyrimidine?
The IUPAC name of 5-nonyl-2-[4-[[4-(trifluoromethoxy)phenyl]methoxy]phenyl]pyrimidine (CID 14438448) is 5-nonyl-2-[4-[[4-(trifluoromethoxy)phenyl]methoxy]phenyl]pyrimidine.
What is the SMILES notation for 5-nonyl-2-[4-[[4-(trifluoromethoxy)phenyl]methoxy]phenyl]pyrimidine?
The canonical SMILES for 5-nonyl-2-[4-[[4-(trifluoromethoxy)phenyl]methoxy]phenyl]pyrimidine is CCCCCCCCCc1cnc(-c2ccc(OCc3ccc(OC(F)(F)F)cc3)cc2)nc1.
What is the InChIKey of 5-nonyl-2-[4-[[4-(trifluoromethoxy)phenyl]methoxy]phenyl]pyrimidine?
The InChIKey is NYTPYFLKEJMNFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31F3N2O2/c1-2-3-4-5-6-7-8-9-22-18-31-26(32-19-22)23-12-16-24(17-13-23)33-20-21-10-14-25(15-11-21)34-27(28,29)30/h10-19H,2-9,20H2,1H3.
What are the key properties of 5-nonyl-2-[4-[[4-(trifluoromethoxy)phenyl]methoxy]phenyl]pyrimidine?
5-nonyl-2-[4-[[4-(trifluoromethoxy)phenyl]methoxy]phenyl]pyrimidine has a molecular weight of 472.55 g/mol, XLogP of 7.91, 13 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-nonyl-2-[4-[[4-(trifluoromethoxy)phenyl]methoxy]phenyl]pyrimidine is sourced from PubChem (CID 14438448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).