2-[4-[6-[2,2-difluoro-2-[1,1,2,2-tetrafluoro-2-(1,1,2,2,3,3,4,4,4-nonafluorobutoxy)ethoxy]ethoxy]hexyl]phenyl]-5-hexylpyrimidine

C30H33F15N2O3 — CID 54333541

IUPAC2-[4-[6-[2,2-difluoro-2-[1,1,2,2-tetrafluoro-2-(1,1,2,2,3,3,4,4,4-nonafluorobutoxy)ethoxy]ethoxy]hexyl]phenyl]-5-hexylpyrimidine
SMILESCCCCCCc1cnc(-c2ccc(CCCCCCOCC(F)(F)OC(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc2)nc1
InChIInChI=1S/C30H33F15N2O3/c1-2-3-4-7-11-21-17-46-23(47-18-21)22-14-12-20(13-15-22)10-8-5-6-9-16-48-19-24(31,32)49-29(42,43)30(44,45)50-28(40,41)26(35,36)25(33,34)27(37,38)39/h12-15,17-18H,2-11,16,19H2,1H3
InChIKeySZZZISJLQFRAQX-UHFFFAOYSA-N
MW754.58 g/mol
LogP10.62
Rot. Bonds22

About 2-[4-[6-[2,2-difluoro-2-[1,1,2,2-tetrafluoro-2-(1,1,2,2,3,3,4,4,4-nonafluorobutoxy)ethoxy]ethoxy]hexyl]phenyl]-5-hexylpyrimidine

2-[4-[6-[2,2-difluoro-2-[1,1,2,2-tetrafluoro-2-(1,1,2,2,3,3,4,4,4-nonafluorobutoxy)ethoxy]ethoxy]hexyl]phenyl]-5-hexylpyrimidine (PubChem CID 54333541) has the molecular formula C30H33F15N2O3 and a molecular weight of 754.58 g/mol. Its IUPAC name is 2-[4-[6-[2,2-difluoro-2-[1,1,2,2-tetrafluoro-2-(1,1,2,2,3,3,4,4,4-nonafluorobutoxy)ethoxy]ethoxy]hexyl]phenyl]-5-hexylpyrimidine.

Molecular Properties

Compound Name2-[4-[6-[2,2-difluoro-2-[1,1,2,2-tetrafluoro-2-(1,1,2,2,3,3,4,4,4-nonafluorobutoxy)ethoxy]ethoxy]hexyl]phenyl]-5-hexylpyrimidine
PubChem CID54333541
Molecular FormulaC30H33F15N2O3
Molecular Weight754.58 g/mol
Exact Mass754.23
IUPAC Name2-[4-[6-[2,2-difluoro-2-[1,1,2,2-tetrafluoro-2-(1,1,2,2,3,3,4,4,4-nonafluorobutoxy)ethoxy]ethoxy]hexyl]phenyl]-5-hexylpyrimidine
SMILESCCCCCCc1cnc(-c2ccc(CCCCCCOCC(F)(F)OC(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc2)nc1
InChIInChI=1S/C30H33F15N2O3/c1-2-3-4-7-11-21-17-46-23(47-18-21)22-14-12-20(13-15-22)10-8-5-6-9-16-48-19-24(31,32)49-29(42,43)30(44,45)50-28(40,41)26(35,36)25(33,34)27(37,38)39/h12-15,17-18H,2-11,16,19H2,1H3
InChIKeySZZZISJLQFRAQX-UHFFFAOYSA-N
XLogP10.62
TPSA53.47 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds22
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500754.58
LogP ≤ 510.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-[4-[6-[2,2-difluoro-2-[1,1,2,2-tetrafluoro-2-(1,1,2,2,3,3,4,4,4-nonafluorobutoxy)ethoxy]ethoxy]hexyl]phenyl]-5-hexylpyrimidine with MolForge

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Related Compounds

5-[(6R)-6-fluoroheptoxy]-2-[4-[6-[2,2,3,3-tetrafluoro-3-(1,1,2,2,3,3,4,4,4-nonafluorobutoxy)propoxy]hexyl]phenyl]pyrimidine
CID 54107611
2-(4-decylphenyl)-5-[5-(2-ethoxyethoxy)pentyl]pyrimidine
CID 139657583
(2S)-1-[2,2,3,3,4,4-hexafluoro-4-[1,1,2,2-tetrafluoro-2-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexoxy)ethoxy]butoxy]-3-[4-(5-octylpyrimidin-2-yl)phenoxy]propan-2-ol
CID 54452192
5-nonyl-2-[4-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctoxy)phenyl]pyrimidine
CID 15869790
2-[4-[(2R)-3-[2,2-difluoro-2-[1,1,2,2-tetrafluoro-2-[1,1,2,2-tetrafluoro-2-(trifluoromethoxy)ethoxy]ethoxy]ethoxy]-2-fluoropropoxy]phenyl]-5-octylpyrimidine
CID 22880426
5-heptyl-2-(4-tridecylphenyl)pyrimidine
CID 139803426
2-(4-dodecylphenyl)-5-pentadecylpyrimidine
CID 139803541
5-hexyl-2-(4-nonylphenyl)pyrimidine
CID 14227569
5-tetradecyl-2-(4-tridecylphenyl)pyrimidine
CID 139803490
5-dodecyl-2-(4-hexylphenyl)pyrimidine
CID 139803450
2-(4-decylphenyl)-5-pentadecylpyrimidine
CID 139803474
5-octyl-2-(4-octylphenyl)pyrimidine
CID 18544772

Frequently Asked Questions

What is the IUPAC name of 2-[4-[6-[2,2-difluoro-2-[1,1,2,2-tetrafluoro-2-(1,1,2,2,3,3,4,4,4-nonafluorobutoxy)ethoxy]ethoxy]hexyl]phenyl]-5-hexylpyrimidine?
The IUPAC name of 2-[4-[6-[2,2-difluoro-2-[1,1,2,2-tetrafluoro-2-(1,1,2,2,3,3,4,4,4-nonafluorobutoxy)ethoxy]ethoxy]hexyl]phenyl]-5-hexylpyrimidine (CID 54333541) is 2-[4-[6-[2,2-difluoro-2-[1,1,2,2-tetrafluoro-2-(1,1,2,2,3,3,4,4,4-nonafluorobutoxy)ethoxy]ethoxy]hexyl]phenyl]-5-hexylpyrimidine.
What is the SMILES notation for 2-[4-[6-[2,2-difluoro-2-[1,1,2,2-tetrafluoro-2-(1,1,2,2,3,3,4,4,4-nonafluorobutoxy)ethoxy]ethoxy]hexyl]phenyl]-5-hexylpyrimidine?
The canonical SMILES for 2-[4-[6-[2,2-difluoro-2-[1,1,2,2-tetrafluoro-2-(1,1,2,2,3,3,4,4,4-nonafluorobutoxy)ethoxy]ethoxy]hexyl]phenyl]-5-hexylpyrimidine is CCCCCCc1cnc(-c2ccc(CCCCCCOCC(F)(F)OC(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc2)nc1.
What is the InChIKey of 2-[4-[6-[2,2-difluoro-2-[1,1,2,2-tetrafluoro-2-(1,1,2,2,3,3,4,4,4-nonafluorobutoxy)ethoxy]ethoxy]hexyl]phenyl]-5-hexylpyrimidine?
The InChIKey is SZZZISJLQFRAQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33F15N2O3/c1-2-3-4-7-11-21-17-46-23(47-18-21)22-14-12-20(13-15-22)10-8-5-6-9-16-48-19-24(31,32)49-29(42,43)30(44,45)50-28(40,41)26(35,36)25(33,34)27(37,38)39/h12-15,17-18H,2-11,16,19H2,1H3.
What are the key properties of 2-[4-[6-[2,2-difluoro-2-[1,1,2,2-tetrafluoro-2-(1,1,2,2,3,3,4,4,4-nonafluorobutoxy)ethoxy]ethoxy]hexyl]phenyl]-5-hexylpyrimidine?
2-[4-[6-[2,2-difluoro-2-[1,1,2,2-tetrafluoro-2-(1,1,2,2,3,3,4,4,4-nonafluorobutoxy)ethoxy]ethoxy]hexyl]phenyl]-5-hexylpyrimidine has a molecular weight of 754.58 g/mol, XLogP of 10.62, 22 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[6-[2,2-difluoro-2-[1,1,2,2-tetrafluoro-2-(1,1,2,2,3,3,4,4,4-nonafluorobutoxy)ethoxy]ethoxy]hexyl]phenyl]-5-hexylpyrimidine is sourced from PubChem (CID 54333541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).