2-(difluoromethyl)-1,3-difluoro-5-[2-[4-[4-(4-fluorobut-1-enyl)cyclohexyl]cyclohexyl]ethyl]benzene

About 2-(difluoromethyl)-1,3-difluoro-5-[2-[4-[4-(4-fluorobut-1-enyl)cyclohexyl]cyclohexyl]ethyl]benzene

2-(difluoromethyl)-1,3-difluoro-5-[2-[4-[4-(4-fluorobut-1-enyl)cyclohexyl]cyclohexyl]ethyl]benzene (PubChem CID 54406260) has the molecular formula C25H33F5 and a molecular weight of 428.53 g/mol. Its IUPAC name is 2-(difluoromethyl)-1,3-difluoro-5-[2-[4-[4-(4-fluorobut-1-enyl)cyclohexyl]cyclohexyl]ethyl]benzene.

Molecular Properties

Compound Name	2-(difluoromethyl)-1,3-difluoro-5-[2-[4-[4-(4-fluorobut-1-enyl)cyclohexyl]cyclohexyl]ethyl]benzene
PubChem CID	54406260
Molecular Formula	C25H33F5
Molecular Weight	428.53 g/mol
Exact Mass	428.25
IUPAC Name	2-(difluoromethyl)-1,3-difluoro-5-[2-[4-[4-(4-fluorobut-1-enyl)cyclohexyl]cyclohexyl]ethyl]benzene
SMILES	FCCC=CC1CCC(C2CCC(CCc3cc(F)c(C(F)F)c(F)c3)CC2)CC1
InChI	InChI=1S/C25H33F5/c26-14-2-1-3-17-6-10-20(11-7-17)21-12-8-18(9-13-21)4-5-19-15-22(27)24(25(29)30)23(28)16-19/h1,3,15-18,20-21,25H,2,4-14H2
InChIKey	VQWYBYJLXNTCDF-UHFFFAOYSA-N
XLogP	8.36
TPSA	0.00 Å²
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds	8
Heavy Atoms	30
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	428.53
LogP ≤ 5	8.36
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	0

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 2-(difluoromethyl)-1,3-difluoro-5-[2-[4-[4-(4-fluorobut-1-enyl)cyclohexyl]cyclohexyl]ethyl]benzene?

The IUPAC name of 2-(difluoromethyl)-1,3-difluoro-5-[2-[4-[4-(4-fluorobut-1-enyl)cyclohexyl]cyclohexyl]ethyl]benzene (CID 54406260) is 2-(difluoromethyl)-1,3-difluoro-5-[2-[4-[4-(4-fluorobut-1-enyl)cyclohexyl]cyclohexyl]ethyl]benzene.

What is the SMILES notation for 2-(difluoromethyl)-1,3-difluoro-5-[2-[4-[4-(4-fluorobut-1-enyl)cyclohexyl]cyclohexyl]ethyl]benzene?

The canonical SMILES for 2-(difluoromethyl)-1,3-difluoro-5-[2-[4-[4-(4-fluorobut-1-enyl)cyclohexyl]cyclohexyl]ethyl]benzene is FCCC=CC1CCC(C2CCC(CCc3cc(F)c(C(F)F)c(F)c3)CC2)CC1.

What is the InChIKey of 2-(difluoromethyl)-1,3-difluoro-5-[2-[4-[4-(4-fluorobut-1-enyl)cyclohexyl]cyclohexyl]ethyl]benzene?

The InChIKey is VQWYBYJLXNTCDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33F5/c26-14-2-1-3-17-6-10-20(11-7-17)21-12-8-18(9-13-21)4-5-19-15-22(27)24(25(29)30)23(28)16-19/h1,3,15-18,20-21,25H,2,4-14H2.

What are the key properties of 2-(difluoromethyl)-1,3-difluoro-5-[2-[4-[4-(4-fluorobut-1-enyl)cyclohexyl]cyclohexyl]ethyl]benzene?

2-(difluoromethyl)-1,3-difluoro-5-[2-[4-[4-(4-fluorobut-1-enyl)cyclohexyl]cyclohexyl]ethyl]benzene has a molecular weight of 428.53 g/mol, XLogP of 8.36, 8 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(difluoromethyl)-1,3-difluoro-5-[2-[4-[4-(4-fluorobut-1-enyl)cyclohexyl]cyclohexyl]ethyl]benzene is sourced from PubChem (CID 54406260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).