1-[2-[3,5-difluoro-4-[(E)-pent-1-enyl]phenyl]ethynyl]-2,3-difluoro-4-(4-fluorocyclohexyl)benzene

C25H23F5 — CID 139729992

IUPAC1-[2-[3,5-difluoro-4-[(E)-pent-1-enyl]phenyl]ethynyl]-2,3-difluoro-4-(4-fluorocyclohexyl)benzene
SMILESCCC/C=C/c1c(F)cc(C#Cc2ccc(C3CCC(F)CC3)c(F)c2F)cc1F
InChIInChI=1S/C25H23F5/c1-2-3-4-5-21-22(27)14-16(15-23(21)28)6-7-18-10-13-20(25(30)24(18)29)17-8-11-19(26)12-9-17/h4-5,10,13-15,17,19H,2-3,8-9,11-12H2,1H3/b5-4+
InChIKeyKNPIAYPGCPLDHK-SNAWJCMRSA-N
MW418.45 g/mol
LogP7.45
Rot. Bonds4

About 1-[2-[3,5-difluoro-4-[(E)-pent-1-enyl]phenyl]ethynyl]-2,3-difluoro-4-(4-fluorocyclohexyl)benzene

1-[2-[3,5-difluoro-4-[(E)-pent-1-enyl]phenyl]ethynyl]-2,3-difluoro-4-(4-fluorocyclohexyl)benzene (PubChem CID 139729992) has the molecular formula C25H23F5 and a molecular weight of 418.45 g/mol. Its IUPAC name is 1-[2-[3,5-difluoro-4-[(E)-pent-1-enyl]phenyl]ethynyl]-2,3-difluoro-4-(4-fluorocyclohexyl)benzene.

Molecular Properties

Compound Name1-[2-[3,5-difluoro-4-[(E)-pent-1-enyl]phenyl]ethynyl]-2,3-difluoro-4-(4-fluorocyclohexyl)benzene
PubChem CID139729992
Molecular FormulaC25H23F5
Molecular Weight418.45 g/mol
Exact Mass418.17
IUPAC Name1-[2-[3,5-difluoro-4-[(E)-pent-1-enyl]phenyl]ethynyl]-2,3-difluoro-4-(4-fluorocyclohexyl)benzene
SMILESCCC/C=C/c1c(F)cc(C#Cc2ccc(C3CCC(F)CC3)c(F)c2F)cc1F
InChIInChI=1S/C25H23F5/c1-2-3-4-5-21-22(27)14-16(15-23(21)28)6-7-18-10-13-20(25(30)24(18)29)17-8-11-19(26)12-9-17/h4-5,10,13-15,17,19H,2-3,8-9,11-12H2,1H3/b5-4+
InChIKeyKNPIAYPGCPLDHK-SNAWJCMRSA-N
XLogP7.45
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 ≤ 57.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

1-[2-[3,5-difluoro-4-[(E)-prop-1-enyl]phenyl]ethynyl]-2,3-difluoro-4-(4-fluorocyclohexyl)benzene
CID 139730056
2-fluoro-1-[2-[4-(4-fluorocyclohexyl)phenyl]ethynyl]-4-[(E)-undec-1-enyl]benzene
CID 139730064
2-(4-butyl-2,3-difluorophenyl)-6-[2-(3,4-difluorophenyl)ethynyl]-5-fluoro-1,2,3,4-tetrahydronaphthalene
CID 139852453
1-[4-[2,3-difluoro-4-[(E)-pent-1-enyl]phenyl]buta-1,3-diynyl]-2,3-difluoro-4-[(E)-pent-1-enyl]benzene
CID 139688480
1-(4-fluorocyclohexyl)-4-[4-[(E)-pent-1-enyl]phenyl]benzene
CID 22123950
2-[2,3-difluoro-4-[2-(3-fluoro-4-methylphenyl)ethynyl]phenyl]-6-ethenyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 139868679
2-[2,3-difluoro-4-[2-(3-fluoro-4-prop-2-enoxyphenyl)ethynyl]phenyl]-6-ethoxy-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 139868332
4-chloro-2-fluoro-1-[2-[4-(4-hex-2-enoxycyclohexyl)phenyl]ethynyl]benzene
CID 139730148
2,6-difluoro-4-[2-(4-pent-1-enylphenyl)ethynyl]benzonitrile
CID 54027574
2-[4-[2-(2,3-difluoro-4-methoxyphenyl)ethynyl]-2-fluorophenyl]-6-ethoxy-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 139866895
2-[4-[2-[2,3-difluoro-4-[(E)-pent-3-enyl]phenyl]ethynyl]-2,3-difluorophenyl]-6-[(E)-prop-1-enyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 139870278
1-[(E)-pent-1-enyl]-4-[2-[2-(4-propylcyclohexyl)phenyl]ethynyl]benzene
CID 22922851

Frequently Asked Questions

What is the IUPAC name of 1-[2-[3,5-difluoro-4-[(E)-pent-1-enyl]phenyl]ethynyl]-2,3-difluoro-4-(4-fluorocyclohexyl)benzene?
The IUPAC name of 1-[2-[3,5-difluoro-4-[(E)-pent-1-enyl]phenyl]ethynyl]-2,3-difluoro-4-(4-fluorocyclohexyl)benzene (CID 139729992) is 1-[2-[3,5-difluoro-4-[(E)-pent-1-enyl]phenyl]ethynyl]-2,3-difluoro-4-(4-fluorocyclohexyl)benzene.
What is the SMILES notation for 1-[2-[3,5-difluoro-4-[(E)-pent-1-enyl]phenyl]ethynyl]-2,3-difluoro-4-(4-fluorocyclohexyl)benzene?
The canonical SMILES for 1-[2-[3,5-difluoro-4-[(E)-pent-1-enyl]phenyl]ethynyl]-2,3-difluoro-4-(4-fluorocyclohexyl)benzene is CCC/C=C/c1c(F)cc(C#Cc2ccc(C3CCC(F)CC3)c(F)c2F)cc1F.
What is the InChIKey of 1-[2-[3,5-difluoro-4-[(E)-pent-1-enyl]phenyl]ethynyl]-2,3-difluoro-4-(4-fluorocyclohexyl)benzene?
The InChIKey is KNPIAYPGCPLDHK-SNAWJCMRSA-N. The full InChI is InChI=1S/C25H23F5/c1-2-3-4-5-21-22(27)14-16(15-23(21)28)6-7-18-10-13-20(25(30)24(18)29)17-8-11-19(26)12-9-17/h4-5,10,13-15,17,19H,2-3,8-9,11-12H2,1H3/b5-4+.
What are the key properties of 1-[2-[3,5-difluoro-4-[(E)-pent-1-enyl]phenyl]ethynyl]-2,3-difluoro-4-(4-fluorocyclohexyl)benzene?
1-[2-[3,5-difluoro-4-[(E)-pent-1-enyl]phenyl]ethynyl]-2,3-difluoro-4-(4-fluorocyclohexyl)benzene has a molecular weight of 418.45 g/mol, XLogP of 7.45, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[3,5-difluoro-4-[(E)-pent-1-enyl]phenyl]ethynyl]-2,3-difluoro-4-(4-fluorocyclohexyl)benzene is sourced from PubChem (CID 139729992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).