1-[2-[4-(4-but-3-enyl-2-fluorophenyl)-3,3-difluorocyclohexyl]ethynyl]-2,3-difluoro-4-methylbenzene

C25H23F5 — CID 130261573

IUPAC1-[2-[4-(4-but-3-enyl-2-fluorophenyl)-3,3-difluorocyclohexyl]ethynyl]-2,3-difluoro-4-methylbenzene
SMILESC=CCCc1ccc(C2CCC(C#Cc3ccc(C)c(F)c3F)CC2(F)F)c(F)c1
InChIInChI=1S/C25H23F5/c1-3-4-5-17-8-12-20(22(26)14-17)21-13-9-18(15-25(21,29)30)7-11-19-10-6-16(2)23(27)24(19)28/h3,6,8,10,12,14,18,21H,1,4-5,9,13,15H2,2H3
InChIKeyBSRNTMSELREKND-UHFFFAOYSA-N
MW418.45 g/mol
LogP7.10
Rot. Bonds4

About 1-[2-[4-(4-but-3-enyl-2-fluorophenyl)-3,3-difluorocyclohexyl]ethynyl]-2,3-difluoro-4-methylbenzene

1-[2-[4-(4-but-3-enyl-2-fluorophenyl)-3,3-difluorocyclohexyl]ethynyl]-2,3-difluoro-4-methylbenzene (PubChem CID 130261573) has the molecular formula C25H23F5 and a molecular weight of 418.45 g/mol. Its IUPAC name is 1-[2-[4-(4-but-3-enyl-2-fluorophenyl)-3,3-difluorocyclohexyl]ethynyl]-2,3-difluoro-4-methylbenzene.

Molecular Properties

Compound Name1-[2-[4-(4-but-3-enyl-2-fluorophenyl)-3,3-difluorocyclohexyl]ethynyl]-2,3-difluoro-4-methylbenzene
PubChem CID130261573
Molecular FormulaC25H23F5
Molecular Weight418.45 g/mol
Exact Mass418.17
IUPAC Name1-[2-[4-(4-but-3-enyl-2-fluorophenyl)-3,3-difluorocyclohexyl]ethynyl]-2,3-difluoro-4-methylbenzene
SMILESC=CCCc1ccc(C2CCC(C#Cc3ccc(C)c(F)c3F)CC2(F)F)c(F)c1
InChIInChI=1S/C25H23F5/c1-3-4-5-17-8-12-20(22(26)14-17)21-13-9-18(15-25(21,29)30)7-11-19-10-6-16(2)23(27)24(19)28/h3,6,8,10,12,14,18,21H,1,4-5,9,13,15H2,2H3
InChIKeyBSRNTMSELREKND-UHFFFAOYSA-N
XLogP7.10
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.45
LogP ≤ 57.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[4-(4-but-3-enyl-2-fluorophenyl)-3,3-difluorocyclohexyl]ethynyl]-2,3-difluoro-4-methylbenzene?
The IUPAC name of 1-[2-[4-(4-but-3-enyl-2-fluorophenyl)-3,3-difluorocyclohexyl]ethynyl]-2,3-difluoro-4-methylbenzene (CID 130261573) is 1-[2-[4-(4-but-3-enyl-2-fluorophenyl)-3,3-difluorocyclohexyl]ethynyl]-2,3-difluoro-4-methylbenzene.
What is the SMILES notation for 1-[2-[4-(4-but-3-enyl-2-fluorophenyl)-3,3-difluorocyclohexyl]ethynyl]-2,3-difluoro-4-methylbenzene?
The canonical SMILES for 1-[2-[4-(4-but-3-enyl-2-fluorophenyl)-3,3-difluorocyclohexyl]ethynyl]-2,3-difluoro-4-methylbenzene is C=CCCc1ccc(C2CCC(C#Cc3ccc(C)c(F)c3F)CC2(F)F)c(F)c1.
What is the InChIKey of 1-[2-[4-(4-but-3-enyl-2-fluorophenyl)-3,3-difluorocyclohexyl]ethynyl]-2,3-difluoro-4-methylbenzene?
The InChIKey is BSRNTMSELREKND-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23F5/c1-3-4-5-17-8-12-20(22(26)14-17)21-13-9-18(15-25(21,29)30)7-11-19-10-6-16(2)23(27)24(19)28/h3,6,8,10,12,14,18,21H,1,4-5,9,13,15H2,2H3.
What are the key properties of 1-[2-[4-(4-but-3-enyl-2-fluorophenyl)-3,3-difluorocyclohexyl]ethynyl]-2,3-difluoro-4-methylbenzene?
1-[2-[4-(4-but-3-enyl-2-fluorophenyl)-3,3-difluorocyclohexyl]ethynyl]-2,3-difluoro-4-methylbenzene has a molecular weight of 418.45 g/mol, XLogP of 7.10, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[4-(4-but-3-enyl-2-fluorophenyl)-3,3-difluorocyclohexyl]ethynyl]-2,3-difluoro-4-methylbenzene is sourced from PubChem (CID 130261573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).