1,2-difluoro-4-[2-[4-(4-prop-2-enylcyclohexyl)phenyl]ethynyl]benzene

C23H22F2 — CID 70386944

IUPAC1,2-difluoro-4-[2-[4-(4-prop-2-enylcyclohexyl)phenyl]ethynyl]benzene
SMILESC=CCC1CCC(c2ccc(C#Cc3ccc(F)c(F)c3)cc2)CC1
InChIInChI=1S/C23H22F2/c1-2-3-17-6-11-20(12-7-17)21-13-8-18(9-14-21)4-5-19-10-15-22(24)23(25)16-19/h2,8-10,13-17,20H,1,3,6-7,11-12H2
InChIKeyWDXUUEBADWWINM-UHFFFAOYSA-N
MW336.43 g/mol
LogP6.21
Rot. Bonds3

About 1,2-difluoro-4-[2-[4-(4-prop-2-enylcyclohexyl)phenyl]ethynyl]benzene

1,2-difluoro-4-[2-[4-(4-prop-2-enylcyclohexyl)phenyl]ethynyl]benzene (PubChem CID 70386944) has the molecular formula C23H22F2 and a molecular weight of 336.43 g/mol. Its IUPAC name is 1,2-difluoro-4-[2-[4-(4-prop-2-enylcyclohexyl)phenyl]ethynyl]benzene.

Molecular Properties

Compound Name1,2-difluoro-4-[2-[4-(4-prop-2-enylcyclohexyl)phenyl]ethynyl]benzene
PubChem CID70386944
Molecular FormulaC23H22F2
Molecular Weight336.43 g/mol
Exact Mass336.17
IUPAC Name1,2-difluoro-4-[2-[4-(4-prop-2-enylcyclohexyl)phenyl]ethynyl]benzene
SMILESC=CCC1CCC(c2ccc(C#Cc3ccc(F)c(F)c3)cc2)CC1
InChIInChI=1S/C23H22F2/c1-2-3-17-6-11-20(12-7-17)21-13-8-18(9-14-21)4-5-19-10-15-22(24)23(25)16-19/h2,8-10,13-17,20H,1,3,6-7,11-12H2
InChIKeyWDXUUEBADWWINM-UHFFFAOYSA-N
XLogP6.21
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500336.43
LogP ≤ 56.21
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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Related Compounds

1,2-difluoro-4-[2-[4-[4-(4-pentylcyclohexyl)phenyl]phenyl]ethynyl]benzene
CID 22089477
1,2-difluoro-6-[2-[2-fluoro-4-(4-prop-2-enylcyclohexyl)phenyl]ethynyl]naphthalene
CID 139857527
1-fluoro-6-methyl-2-[2-[4-(4-prop-2-enylcyclohexyl)phenyl]ethynyl]naphthalene
CID 139877377
4-[4-[4-(4-prop-2-enylcyclohexyl)cyclohexyl]cyclohexyl]benzonitrile
CID 70442568
2-fluoro-1-[2-[4-(6-methoxyhexoxy)phenyl]ethynyl]-4-(4-prop-2-enylcyclohexyl)benzene
CID 90049395
2-[4-[2-(3,4-difluorophenyl)ethynyl]phenyl]-6-[(E)-pent-3-enyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 139867630
1,3-difluoro-5-(4-prop-2-enylcyclohexyl)-2-(trifluoromethyl)benzene
CID 18658497
6-[2-[4-(4-but-3-enylcyclohexyl)-2,6-difluorophenyl]ethynyl]-2,3-difluoronaphthalene
CID 139858293
1,2-difluoro-4-[2-[4-[(4R,6R)-2,2,6-trideuterio-4-propylcyclohexyl]phenyl]ethynyl]benzene
CID 54185149
2-fluoro-4-[4-[4-(4-prop-2-enylcyclohexyl)butyl]cyclohexyl]benzonitrile
CID 67748222
1-[2-(4-chloro-2-fluorophenyl)ethynyl]-6-(4-prop-2-enylcyclohexyl)naphthalene
CID 139850878
4-(4-prop-2-enylcyclohexyl)benzene-1,2-dicarbonitrile
CID 70523422

Frequently Asked Questions

What is the IUPAC name of 1,2-difluoro-4-[2-[4-(4-prop-2-enylcyclohexyl)phenyl]ethynyl]benzene?
The IUPAC name of 1,2-difluoro-4-[2-[4-(4-prop-2-enylcyclohexyl)phenyl]ethynyl]benzene (CID 70386944) is 1,2-difluoro-4-[2-[4-(4-prop-2-enylcyclohexyl)phenyl]ethynyl]benzene.
What is the SMILES notation for 1,2-difluoro-4-[2-[4-(4-prop-2-enylcyclohexyl)phenyl]ethynyl]benzene?
The canonical SMILES for 1,2-difluoro-4-[2-[4-(4-prop-2-enylcyclohexyl)phenyl]ethynyl]benzene is C=CCC1CCC(c2ccc(C#Cc3ccc(F)c(F)c3)cc2)CC1.
What is the InChIKey of 1,2-difluoro-4-[2-[4-(4-prop-2-enylcyclohexyl)phenyl]ethynyl]benzene?
The InChIKey is WDXUUEBADWWINM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22F2/c1-2-3-17-6-11-20(12-7-17)21-13-8-18(9-14-21)4-5-19-10-15-22(24)23(25)16-19/h2,8-10,13-17,20H,1,3,6-7,11-12H2.
What are the key properties of 1,2-difluoro-4-[2-[4-(4-prop-2-enylcyclohexyl)phenyl]ethynyl]benzene?
1,2-difluoro-4-[2-[4-(4-prop-2-enylcyclohexyl)phenyl]ethynyl]benzene has a molecular weight of 336.43 g/mol, XLogP of 6.21, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-difluoro-4-[2-[4-(4-prop-2-enylcyclohexyl)phenyl]ethynyl]benzene is sourced from PubChem (CID 70386944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).