1,3-difluoro-5-[4-(4-methylphenyl)butyl]-2-(3,3,3-trifluoroprop-1-enyl)benzene

C20H19F5 — CID 89134649

IUPAC1,3-difluoro-5-[4-(4-methylphenyl)butyl]-2-(3,3,3-trifluoroprop-1-enyl)benzene
SMILESCc1ccc(CCCCc2cc(F)c(C=CC(F)(F)F)c(F)c2)cc1
InChIInChI=1S/C20H19F5/c1-14-6-8-15(9-7-14)4-2-3-5-16-12-18(21)17(19(22)13-16)10-11-20(23,24)25/h6-13H,2-5H2,1H3
InChIKeyQUDDJIRVVJFAMO-UHFFFAOYSA-N
MW354.36 g/mol
LogP6.41
Rot. Bonds6

About 1,3-difluoro-5-[4-(4-methylphenyl)butyl]-2-(3,3,3-trifluoroprop-1-enyl)benzene

1,3-difluoro-5-[4-(4-methylphenyl)butyl]-2-(3,3,3-trifluoroprop-1-enyl)benzene (PubChem CID 89134649) has the molecular formula C20H19F5 and a molecular weight of 354.36 g/mol. Its IUPAC name is 1,3-difluoro-5-[4-(4-methylphenyl)butyl]-2-(3,3,3-trifluoroprop-1-enyl)benzene.

Molecular Properties

Compound Name1,3-difluoro-5-[4-(4-methylphenyl)butyl]-2-(3,3,3-trifluoroprop-1-enyl)benzene
PubChem CID89134649
Molecular FormulaC20H19F5
Molecular Weight354.36 g/mol
Exact Mass354.14
IUPAC Name1,3-difluoro-5-[4-(4-methylphenyl)butyl]-2-(3,3,3-trifluoroprop-1-enyl)benzene
SMILESCc1ccc(CCCCc2cc(F)c(C=CC(F)(F)F)c(F)c2)cc1
InChIInChI=1S/C20H19F5/c1-14-6-8-15(9-7-14)4-2-3-5-16-12-18(21)17(19(22)13-16)10-11-20(23,24)25/h6-13H,2-5H2,1H3
InChIKeyQUDDJIRVVJFAMO-UHFFFAOYSA-N
XLogP6.41
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500354.36
LogP ≤ 56.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

2-[3,5-difluoro-4-[(E)-3,3,3-trifluoroprop-1-enyl]phenyl]-1,3-difluoro-5-[2-(4-methylphenyl)ethyl]benzene
CID 162555856
2-[3,5-difluoro-4-[(E)-3,3,3-trifluoroprop-1-enyl]phenyl]-1,3-difluoro-5-(4-pentylphenyl)benzene
CID 59247083
2-[3,5-difluoro-4-[(E)-3,3,3-trifluoroprop-1-enyl]phenyl]-1,3-difluoro-5-(4-heptylphenyl)benzene
CID 59247155
1,3-difluoro-5-(4-methylphenyl)-2-(3,3,3-trifluoroprop-1-enyl)benzene;ethane
CID 143726986
1,3-difluoro-5-[[4-(4-methylphenyl)phenoxy]methyl]-2-[(E)-3,3,3-trifluoroprop-1-enyl]benzene
CID 88998785
2-[2-[3,5-difluoro-4-[(E)-3,3,3-trifluoroprop-1-enyl]phenyl]ethynyl]-1,3-difluoro-5-(4-pentylphenyl)benzene
CID 59246800
1,3-difluoro-5-[3-fluoro-4-(2-fluoro-4-methylphenyl)phenyl]-2-[(E)-3,3,3-trifluoroprop-1-enyl]benzene
CID 88999003
5-(4-ethyl-2-fluorophenyl)-1,3-difluoro-2-[(E)-3,3,3-trifluoroprop-1-enyl]benzene
CID 59247138
2-fluoro-4-[4-(4-pentylphenyl)phenyl]-1-[(E)-3,3,3-trifluoroprop-1-enyl]benzene
CID 59247457
5-[difluoro-[4-(4-methylphenyl)phenyl]methoxy]-1,3-difluoro-2-[(E)-3,3,3-trifluoroprop-1-enyl]benzene
CID 88999007
5-[4-(4-ethylphenyl)-2-fluorophenyl]-1,3-difluoro-2-[(E)-3,3,3-trifluoroprop-1-enyl]benzene
CID 59247520
1-methyl-4-[2-[4-[4-(4-methylphenyl)butyl]phenyl]ethyl]benzene
CID 4174966

Frequently Asked Questions

What is the IUPAC name of 1,3-difluoro-5-[4-(4-methylphenyl)butyl]-2-(3,3,3-trifluoroprop-1-enyl)benzene?
The IUPAC name of 1,3-difluoro-5-[4-(4-methylphenyl)butyl]-2-(3,3,3-trifluoroprop-1-enyl)benzene (CID 89134649) is 1,3-difluoro-5-[4-(4-methylphenyl)butyl]-2-(3,3,3-trifluoroprop-1-enyl)benzene.
What is the SMILES notation for 1,3-difluoro-5-[4-(4-methylphenyl)butyl]-2-(3,3,3-trifluoroprop-1-enyl)benzene?
The canonical SMILES for 1,3-difluoro-5-[4-(4-methylphenyl)butyl]-2-(3,3,3-trifluoroprop-1-enyl)benzene is Cc1ccc(CCCCc2cc(F)c(C=CC(F)(F)F)c(F)c2)cc1.
What is the InChIKey of 1,3-difluoro-5-[4-(4-methylphenyl)butyl]-2-(3,3,3-trifluoroprop-1-enyl)benzene?
The InChIKey is QUDDJIRVVJFAMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19F5/c1-14-6-8-15(9-7-14)4-2-3-5-16-12-18(21)17(19(22)13-16)10-11-20(23,24)25/h6-13H,2-5H2,1H3.
What are the key properties of 1,3-difluoro-5-[4-(4-methylphenyl)butyl]-2-(3,3,3-trifluoroprop-1-enyl)benzene?
1,3-difluoro-5-[4-(4-methylphenyl)butyl]-2-(3,3,3-trifluoroprop-1-enyl)benzene has a molecular weight of 354.36 g/mol, XLogP of 6.41, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-difluoro-5-[4-(4-methylphenyl)butyl]-2-(3,3,3-trifluoroprop-1-enyl)benzene is sourced from PubChem (CID 89134649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).