1-fluoro-4-[2-[4-(4-propylcyclohexyl)cyclohexen-1-yl]ethynyl]benzene

C23H29F — CID 19984601

IUPAC1-fluoro-4-[2-[4-(4-propylcyclohexyl)cyclohexen-1-yl]ethynyl]benzene
SMILESCCCC1CCC(C2CC=C(C#Cc3ccc(F)cc3)CC2)CC1
InChIInChI=1S/C23H29F/c1-2-3-18-6-12-21(13-7-18)22-14-8-19(9-15-22)4-5-20-10-16-23(24)17-11-20/h8,10-11,16-18,21-22H,2-3,6-7,9,12-15H2,1H3
InChIKeyHGMWGUZVYULXGZ-UHFFFAOYSA-N
MW324.48 g/mol
LogP6.51
Rot. Bonds3

About 1-fluoro-4-[2-[4-(4-propylcyclohexyl)cyclohexen-1-yl]ethynyl]benzene

1-fluoro-4-[2-[4-(4-propylcyclohexyl)cyclohexen-1-yl]ethynyl]benzene (PubChem CID 19984601) has the molecular formula C23H29F and a molecular weight of 324.48 g/mol. Its IUPAC name is 1-fluoro-4-[2-[4-(4-propylcyclohexyl)cyclohexen-1-yl]ethynyl]benzene.

Molecular Properties

Compound Name1-fluoro-4-[2-[4-(4-propylcyclohexyl)cyclohexen-1-yl]ethynyl]benzene
PubChem CID19984601
Molecular FormulaC23H29F
Molecular Weight324.48 g/mol
Exact Mass324.23
IUPAC Name1-fluoro-4-[2-[4-(4-propylcyclohexyl)cyclohexen-1-yl]ethynyl]benzene
SMILESCCCC1CCC(C2CC=C(C#Cc3ccc(F)cc3)CC2)CC1
InChIInChI=1S/C23H29F/c1-2-3-18-6-12-21(13-7-18)22-14-8-19(9-15-22)4-5-20-10-16-23(24)17-11-20/h8,10-11,16-18,21-22H,2-3,6-7,9,12-15H2,1H3
InChIKeyHGMWGUZVYULXGZ-UHFFFAOYSA-N
XLogP6.51
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500324.48
LogP ≤ 56.51
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-propyl-4-[2-[4-(4-propylcyclohexyl)cyclohexen-1-yl]ethynyl]benzene
CID 19985129
1-butoxy-4-[2-[4-(4-butylcyclohexyl)cyclohexen-1-yl]ethynyl]benzene;1-butoxy-4-[2-[4-(4-propylcyclohexyl)cyclohexen-1-yl]ethynyl]benzene
CID 70382598
1-fluoro-4-[4-[4-(4-propylcyclohexyl)cyclohexyl]cyclohexen-1-yl]benzene
CID 70499884
1,3-difluoro-2-isothiocyanato-5-[2-[4-(4-propylcyclohexyl)cyclohexen-1-yl]ethynyl]benzene
CID 170936795
1-[2-[4-(4-butylcyclohexyl)cyclohexen-1-yl]ethynyl]-4-(4-hexylphenyl)benzene;1-hexyl-4-[4-[2-[4-(4-propylcyclohexyl)cyclohexen-1-yl]ethynyl]phenyl]benzene
CID 159510660
1-fluoro-4-[4-[2-(4-pentylcyclohexen-1-yl)ethynyl]phenyl]benzene
CID 19984698
1-[2-(4-hexylcyclohexen-1-yl)ethynyl]-4-(4-propylcyclohexyl)benzene
CID 19984087
1,2-difluoro-4-[4-(4-propylcyclohexyl)cyclohexen-1-yl]benzene
CID 601618
4-(4-butylcyclohexyl)cyclohexene-1-carbonitrile
CID 86197713
1-[4-(4-propylcyclohexyl)cyclohexen-1-yl]-4-(trifluoromethyl)benzene
CID 126551449
1,2,3-trifluoro-5-[(4R)-4-(4-propylcyclohexyl)cyclohexen-1-yl]benzene
CID 86326322
4-ethyl-2-fluoro-1-[4-[2-(4-propylcyclohexen-1-yl)ethynyl]phenyl]benzene
CID 19985122

Frequently Asked Questions

What is the IUPAC name of 1-fluoro-4-[2-[4-(4-propylcyclohexyl)cyclohexen-1-yl]ethynyl]benzene?
The IUPAC name of 1-fluoro-4-[2-[4-(4-propylcyclohexyl)cyclohexen-1-yl]ethynyl]benzene (CID 19984601) is 1-fluoro-4-[2-[4-(4-propylcyclohexyl)cyclohexen-1-yl]ethynyl]benzene.
What is the SMILES notation for 1-fluoro-4-[2-[4-(4-propylcyclohexyl)cyclohexen-1-yl]ethynyl]benzene?
The canonical SMILES for 1-fluoro-4-[2-[4-(4-propylcyclohexyl)cyclohexen-1-yl]ethynyl]benzene is CCCC1CCC(C2CC=C(C#Cc3ccc(F)cc3)CC2)CC1.
What is the InChIKey of 1-fluoro-4-[2-[4-(4-propylcyclohexyl)cyclohexen-1-yl]ethynyl]benzene?
The InChIKey is HGMWGUZVYULXGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29F/c1-2-3-18-6-12-21(13-7-18)22-14-8-19(9-15-22)4-5-20-10-16-23(24)17-11-20/h8,10-11,16-18,21-22H,2-3,6-7,9,12-15H2,1H3.
What are the key properties of 1-fluoro-4-[2-[4-(4-propylcyclohexyl)cyclohexen-1-yl]ethynyl]benzene?
1-fluoro-4-[2-[4-(4-propylcyclohexyl)cyclohexen-1-yl]ethynyl]benzene has a molecular weight of 324.48 g/mol, XLogP of 6.51, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-fluoro-4-[2-[4-(4-propylcyclohexyl)cyclohexen-1-yl]ethynyl]benzene is sourced from PubChem (CID 19984601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).