5-hexyl-2-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]pyrimidine;5-octyl-2-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]pyrimidine

C38H44F8N4O2 — CID 88635473

IUPAC5-hexyl-2-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]pyrimidine;5-octyl-2-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]pyrimidine
SMILESCCCCCCCCc1cnc(-c2ccc(OC(F)(F)C(F)F)cc2)nc1.CCCCCCc1cnc(-c2ccc(OC(F)(F)C(F)F)cc2)nc1
InChIInChI=1S/C20H24F4N2O.C18H20F4N2O/c1-2-3-4-5-6-7-8-15-13-25-18(26-14-15)16-9-11-17(12-10-16)27-20(23,24)19(21)22;1-2-3-4-5-6-13-11-23-16(24-12-13)14-7-9-15(10-8-14)25-18(21,22)17(19)20/h9-14,19H,2-8H2,1H3;7-12,17H,2-6H2,1H3
InChIKeyAWDTZOHFURPAGE-UHFFFAOYSA-N
MW740.78 g/mol
LogP11.79
Rot. Bonds20

About 5-hexyl-2-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]pyrimidine;5-octyl-2-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]pyrimidine

5-hexyl-2-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]pyrimidine;5-octyl-2-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]pyrimidine (PubChem CID 88635473) has the molecular formula C38H44F8N4O2 and a molecular weight of 740.78 g/mol. Its IUPAC name is 5-hexyl-2-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]pyrimidine;5-octyl-2-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]pyrimidine.

Molecular Properties

Compound Name5-hexyl-2-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]pyrimidine;5-octyl-2-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]pyrimidine
PubChem CID88635473
Molecular FormulaC38H44F8N4O2
Molecular Weight740.78 g/mol
Exact Mass740.33
IUPAC Name5-hexyl-2-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]pyrimidine;5-octyl-2-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]pyrimidine
SMILESCCCCCCCCc1cnc(-c2ccc(OC(F)(F)C(F)F)cc2)nc1.CCCCCCc1cnc(-c2ccc(OC(F)(F)C(F)F)cc2)nc1
InChIInChI=1S/C20H24F4N2O.C18H20F4N2O/c1-2-3-4-5-6-7-8-15-13-25-18(26-14-15)16-9-11-17(12-10-16)27-20(23,24)19(21)22;1-2-3-4-5-6-13-11-23-16(24-12-13)14-7-9-15(10-8-14)25-18(21,22)17(19)20/h9-14,19H,2-8H2,1H3;7-12,17H,2-6H2,1H3
InChIKeyAWDTZOHFURPAGE-UHFFFAOYSA-N
XLogP11.79
TPSA70.02 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds20
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500740.78
LogP ≤ 511.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

5-octyl-2-[4-[4-(trifluoromethoxy)phenyl]phenyl]pyrimidine
CID 19436226
5-decyl-2-[4-[4-(difluoromethoxy)phenyl]phenyl]pyrimidine
CID 19436440
butane;1-hexyl-4-(1,1,2,2-tetrafluoroethoxy)benzene
CID 143474263
2-(4-butoxyphenyl)-5-octylpyrimidine;hexane;propane
CID 159870433
5-hexyl-2-(4-octoxyphenyl)pyrimidine
CID 3126246
2-[4-(3-fluorobutoxy)phenyl]-5-hexylpyrimidine
CID 19380613
2-[4-[(2S)-2-fluorooctoxy]phenyl]-5-octylpyrimidine
CID 22844431
2-(4-decoxyphenyl)-5-(5-fluorohexyl)pyrimidine
CID 139691650
2-[4-(2-butoxy-3,3,3-trifluoropropoxy)phenyl]-5-hexylpyrimidine
CID 22913188
5-octyl-2-[4-[3-[4-[4-[3-[4-(5-octylpyrimidin-2-yl)phenoxy]propoxy]phenyl]phenoxy]propoxy]phenyl]pyrimidine
CID 177473133
O-[4-(5-decylpyrimidin-2-yl)phenyl]hydroxylamine
CID 90429249
2-[4-(3-fluorohexoxy)phenyl]-5-undecylpyrimidine
CID 19380659

Frequently Asked Questions

What is the IUPAC name of 5-hexyl-2-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]pyrimidine;5-octyl-2-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]pyrimidine?
The IUPAC name of 5-hexyl-2-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]pyrimidine;5-octyl-2-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]pyrimidine (CID 88635473) is 5-hexyl-2-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]pyrimidine;5-octyl-2-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]pyrimidine.
What is the SMILES notation for 5-hexyl-2-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]pyrimidine;5-octyl-2-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]pyrimidine?
The canonical SMILES for 5-hexyl-2-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]pyrimidine;5-octyl-2-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]pyrimidine is CCCCCCCCc1cnc(-c2ccc(OC(F)(F)C(F)F)cc2)nc1.CCCCCCc1cnc(-c2ccc(OC(F)(F)C(F)F)cc2)nc1.
What is the InChIKey of 5-hexyl-2-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]pyrimidine;5-octyl-2-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]pyrimidine?
The InChIKey is AWDTZOHFURPAGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24F4N2O.C18H20F4N2O/c1-2-3-4-5-6-7-8-15-13-25-18(26-14-15)16-9-11-17(12-10-16)27-20(23,24)19(21)22;1-2-3-4-5-6-13-11-23-16(24-12-13)14-7-9-15(10-8-14)25-18(21,22)17(19)20/h9-14,19H,2-8H2,1H3;7-12,17H,2-6H2,1H3.
What are the key properties of 5-hexyl-2-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]pyrimidine;5-octyl-2-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]pyrimidine?
5-hexyl-2-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]pyrimidine;5-octyl-2-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]pyrimidine has a molecular weight of 740.78 g/mol, XLogP of 11.79, 20 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-hexyl-2-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]pyrimidine;5-octyl-2-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]pyrimidine is sourced from PubChem (CID 88635473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).