5-[4-(1,2-difluorohex-1-enyl)-2-fluorophenyl]-2-[4-(3,5-difluoro-4-isothiocyanatophenyl)butyl]pyrimidine

C27H24F5N3S — CID 123369570

IUPAC5-[4-(1,2-difluorohex-1-enyl)-2-fluorophenyl]-2-[4-(3,5-difluoro-4-isothiocyanatophenyl)butyl]pyrimidine
SMILESCCCCC(F)=C(F)c1ccc(-c2cnc(CCCCc3cc(F)c(N=C=S)c(F)c3)nc2)c(F)c1
InChIInChI=1S/C27H24F5N3S/c1-2-3-7-21(28)26(32)18-9-10-20(22(29)13-18)19-14-33-25(34-15-19)8-5-4-6-17-11-23(30)27(35-16-36)24(31)12-17/h9-15H,2-8H2,1H3
InChIKeyRFUNUDMNLVZCHG-UHFFFAOYSA-N
MW517.57 g/mol
LogP8.66
Rot. Bonds11

About 5-[4-(1,2-difluorohex-1-enyl)-2-fluorophenyl]-2-[4-(3,5-difluoro-4-isothiocyanatophenyl)butyl]pyrimidine

5-[4-(1,2-difluorohex-1-enyl)-2-fluorophenyl]-2-[4-(3,5-difluoro-4-isothiocyanatophenyl)butyl]pyrimidine (PubChem CID 123369570) has the molecular formula C27H24F5N3S and a molecular weight of 517.57 g/mol. Its IUPAC name is 5-[4-(1,2-difluorohex-1-enyl)-2-fluorophenyl]-2-[4-(3,5-difluoro-4-isothiocyanatophenyl)butyl]pyrimidine.

Molecular Properties

Compound Name5-[4-(1,2-difluorohex-1-enyl)-2-fluorophenyl]-2-[4-(3,5-difluoro-4-isothiocyanatophenyl)butyl]pyrimidine
PubChem CID123369570
Molecular FormulaC27H24F5N3S
Molecular Weight517.57 g/mol
Exact Mass517.16
IUPAC Name5-[4-(1,2-difluorohex-1-enyl)-2-fluorophenyl]-2-[4-(3,5-difluoro-4-isothiocyanatophenyl)butyl]pyrimidine
SMILESCCCCC(F)=C(F)c1ccc(-c2cnc(CCCCc3cc(F)c(N=C=S)c(F)c3)nc2)c(F)c1
InChIInChI=1S/C27H24F5N3S/c1-2-3-7-21(28)26(32)18-9-10-20(22(29)13-18)19-14-33-25(34-15-19)8-5-4-6-17-11-23(30)27(35-16-36)24(31)12-17/h9-15H,2-8H2,1H3
InChIKeyRFUNUDMNLVZCHG-UHFFFAOYSA-N
XLogP8.66
TPSA38.14 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.57
LogP ≤ 58.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

5-(2-fluoro-4-propylphenyl)-2-propylpyrimidine
CID 19008485
2-fluoro-5-(2-fluoro-4-heptylphenyl)pyridine
CID 19765344
5-[4-(1,2-difluoropent-1-enyl)phenyl]-2-[2-[4-[3,5-difluoro-4-(trifluoromethyl)phenyl]-3-fluorophenyl]ethyl]pyrimidine
CID 123619779
4-[(Z)-1,2-difluorohex-1-enyl]-2-fluoro-1-[2-(4-propylphenyl)ethyl]benzene
CID 70028319
1-fluoro-2-isothiocyanato-3-methyl-5-pentylbenzene
CID 21304347
2-but-3-enyl-5-[4-[2-[4-[4-(1,2-difluorohex-1-enyl)-2-fluorophenyl]-2-fluorophenyl]ethyl]-2-fluorophenyl]-1,3-difluorobenzene
CID 123708542
5-butyl-2-[2-[4-(3,5-difluoro-4-isothiocyanatophenyl)-3-methylphenyl]ethynyl]-1,3-difluorobenzene
CID 171752246
1,3-difluoro-5-[4-[4-(4-hexylphenyl)-2-methylphenyl]phenyl]-2-isothiocyanatobenzene
CID 126611194
5-[4-(4-butyl-2-fluorophenyl)phenyl]-2-fluoropyridine
CID 19765754
2-[4-(2-fluoro-4-heptylphenyl)phenyl]-5-hexylpyrimidine
CID 21270896
4-(4-butylphenyl)-2-fluoro-1-(3-fluoro-4-isothiocyanatophenyl)benzene
CID 132552752
5-[4-[4-(1,2-difluorobut-1-enyl)-2-fluorophenyl]-2-fluorophenyl]-2-(3,4,5-trifluorophenyl)pyridine
CID 123532911

Frequently Asked Questions

What is the IUPAC name of 5-[4-(1,2-difluorohex-1-enyl)-2-fluorophenyl]-2-[4-(3,5-difluoro-4-isothiocyanatophenyl)butyl]pyrimidine?
The IUPAC name of 5-[4-(1,2-difluorohex-1-enyl)-2-fluorophenyl]-2-[4-(3,5-difluoro-4-isothiocyanatophenyl)butyl]pyrimidine (CID 123369570) is 5-[4-(1,2-difluorohex-1-enyl)-2-fluorophenyl]-2-[4-(3,5-difluoro-4-isothiocyanatophenyl)butyl]pyrimidine.
What is the SMILES notation for 5-[4-(1,2-difluorohex-1-enyl)-2-fluorophenyl]-2-[4-(3,5-difluoro-4-isothiocyanatophenyl)butyl]pyrimidine?
The canonical SMILES for 5-[4-(1,2-difluorohex-1-enyl)-2-fluorophenyl]-2-[4-(3,5-difluoro-4-isothiocyanatophenyl)butyl]pyrimidine is CCCCC(F)=C(F)c1ccc(-c2cnc(CCCCc3cc(F)c(N=C=S)c(F)c3)nc2)c(F)c1.
What is the InChIKey of 5-[4-(1,2-difluorohex-1-enyl)-2-fluorophenyl]-2-[4-(3,5-difluoro-4-isothiocyanatophenyl)butyl]pyrimidine?
The InChIKey is RFUNUDMNLVZCHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24F5N3S/c1-2-3-7-21(28)26(32)18-9-10-20(22(29)13-18)19-14-33-25(34-15-19)8-5-4-6-17-11-23(30)27(35-16-36)24(31)12-17/h9-15H,2-8H2,1H3.
What are the key properties of 5-[4-(1,2-difluorohex-1-enyl)-2-fluorophenyl]-2-[4-(3,5-difluoro-4-isothiocyanatophenyl)butyl]pyrimidine?
5-[4-(1,2-difluorohex-1-enyl)-2-fluorophenyl]-2-[4-(3,5-difluoro-4-isothiocyanatophenyl)butyl]pyrimidine has a molecular weight of 517.57 g/mol, XLogP of 8.66, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(1,2-difluorohex-1-enyl)-2-fluorophenyl]-2-[4-(3,5-difluoro-4-isothiocyanatophenyl)butyl]pyrimidine is sourced from PubChem (CID 123369570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).