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

C23H19F5 — CID 139730056

IUPAC1-[2-[3,5-difluoro-4-[(E)-prop-1-enyl]phenyl]ethynyl]-2,3-difluoro-4-(4-fluorocyclohexyl)benzene
SMILESC/C=C/c1c(F)cc(C#Cc2ccc(C3CCC(F)CC3)c(F)c2F)cc1F
InChIInChI=1S/C23H19F5/c1-2-3-19-20(25)12-14(13-21(19)26)4-5-16-8-11-18(23(28)22(16)27)15-6-9-17(24)10-7-15/h2-3,8,11-13,15,17H,6-7,9-10H2,1H3/b3-2+
InChIKeyWDLSJDPSVVRGLD-NSCUHMNNSA-N
MW390.40 g/mol
LogP6.67
Rot. Bonds2

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

1-[2-[3,5-difluoro-4-[(E)-prop-1-enyl]phenyl]ethynyl]-2,3-difluoro-4-(4-fluorocyclohexyl)benzene (PubChem CID 139730056) has the molecular formula C23H19F5 and a molecular weight of 390.40 g/mol. Its IUPAC name is 1-[2-[3,5-difluoro-4-[(E)-prop-1-enyl]phenyl]ethynyl]-2,3-difluoro-4-(4-fluorocyclohexyl)benzene.

Molecular Properties

Compound Name1-[2-[3,5-difluoro-4-[(E)-prop-1-enyl]phenyl]ethynyl]-2,3-difluoro-4-(4-fluorocyclohexyl)benzene
PubChem CID139730056
Molecular FormulaC23H19F5
Molecular Weight390.40 g/mol
Exact Mass390.14
IUPAC Name1-[2-[3,5-difluoro-4-[(E)-prop-1-enyl]phenyl]ethynyl]-2,3-difluoro-4-(4-fluorocyclohexyl)benzene
SMILESC/C=C/c1c(F)cc(C#Cc2ccc(C3CCC(F)CC3)c(F)c2F)cc1F
InChIInChI=1S/C23H19F5/c1-2-3-19-20(25)12-14(13-21(19)26)4-5-16-8-11-18(23(28)22(16)27)15-6-9-17(24)10-7-15/h2-3,8,11-13,15,17H,6-7,9-10H2,1H3/b3-2+
InChIKeyWDLSJDPSVVRGLD-NSCUHMNNSA-N
XLogP6.67
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.40
LogP ≤ 56.67
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)-pent-1-enyl]phenyl]ethynyl]-2,3-difluoro-4-(4-fluorocyclohexyl)benzene
CID 139729992
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
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-ethoxy-2,3-difluoro-4-[4-(3-fluoro-4-prop-1-enylphenyl)cyclohexyl]benzene
CID 76658371
6-[2-[4-(difluoromethoxy)-3,5-difluorophenyl]ethynyl]-5-fluoro-2-[(E)-prop-1-enyl]-1,2,3,4-tetrahydronaphthalene
CID 58840082
2-[4-[2-(4-but-3-enyl-2-fluorophenyl)ethynyl]-2,3-difluorophenyl]-6-[(E)-pent-3-enyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 139867894
2-fluoro-1-[2-[4-(4-fluorocyclohexyl)phenyl]ethynyl]-4-[(E)-undec-1-enyl]benzene
CID 139730064
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-butyl-2,3-difluorophenyl)-6-[2-(3,4-difluorophenyl)ethynyl]-5-fluoro-1,2,3,4-tetrahydronaphthalene
CID 139852453
1-[2-[4-(4,4-difluorocyclohexyl)phenyl]ethynyl]-2-fluoro-4-[(E)-prop-1-enyl]benzene
CID 139730083
2-[4-[2-[4-[(E)-but-2-enoxy]-2,3-difluorophenyl]ethynyl]-2,3-difluorophenyl]-6-[(E)-prop-1-enyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 139869329

Frequently Asked Questions

What is the IUPAC name of 1-[2-[3,5-difluoro-4-[(E)-prop-1-enyl]phenyl]ethynyl]-2,3-difluoro-4-(4-fluorocyclohexyl)benzene?
The IUPAC name of 1-[2-[3,5-difluoro-4-[(E)-prop-1-enyl]phenyl]ethynyl]-2,3-difluoro-4-(4-fluorocyclohexyl)benzene (CID 139730056) is 1-[2-[3,5-difluoro-4-[(E)-prop-1-enyl]phenyl]ethynyl]-2,3-difluoro-4-(4-fluorocyclohexyl)benzene.
What is the SMILES notation for 1-[2-[3,5-difluoro-4-[(E)-prop-1-enyl]phenyl]ethynyl]-2,3-difluoro-4-(4-fluorocyclohexyl)benzene?
The canonical SMILES for 1-[2-[3,5-difluoro-4-[(E)-prop-1-enyl]phenyl]ethynyl]-2,3-difluoro-4-(4-fluorocyclohexyl)benzene is C/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)-prop-1-enyl]phenyl]ethynyl]-2,3-difluoro-4-(4-fluorocyclohexyl)benzene?
The InChIKey is WDLSJDPSVVRGLD-NSCUHMNNSA-N. The full InChI is InChI=1S/C23H19F5/c1-2-3-19-20(25)12-14(13-21(19)26)4-5-16-8-11-18(23(28)22(16)27)15-6-9-17(24)10-7-15/h2-3,8,11-13,15,17H,6-7,9-10H2,1H3/b3-2+.
What are the key properties of 1-[2-[3,5-difluoro-4-[(E)-prop-1-enyl]phenyl]ethynyl]-2,3-difluoro-4-(4-fluorocyclohexyl)benzene?
1-[2-[3,5-difluoro-4-[(E)-prop-1-enyl]phenyl]ethynyl]-2,3-difluoro-4-(4-fluorocyclohexyl)benzene has a molecular weight of 390.40 g/mol, XLogP of 6.67, 2 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)-prop-1-enyl]phenyl]ethynyl]-2,3-difluoro-4-(4-fluorocyclohexyl)benzene is sourced from PubChem (CID 139730056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).