4-butyl-1-[4-[(Z)-1,2-difluoro-2-[4-(2,2,2-trifluoroethoxymethyl)phenyl]ethenyl]phenyl]-2-fluorobenzene

C27H24F6O — CID 139813436

IUPAC4-butyl-1-[4-[(Z)-1,2-difluoro-2-[4-(2,2,2-trifluoroethoxymethyl)phenyl]ethenyl]phenyl]-2-fluorobenzene
SMILESCCCCc1ccc(-c2ccc(/C(F)=C(/F)c3ccc(COCC(F)(F)F)cc3)cc2)c(F)c1
InChIInChI=1S/C27H24F6O/c1-2-3-4-18-7-14-23(24(28)15-18)20-10-12-22(13-11-20)26(30)25(29)21-8-5-19(6-9-21)16-34-17-27(31,32)33/h5-15H,2-4,16-17H2,1H3/b26-25-
InChIKeyQVKUKOKYMKBMBK-QPLCGJKRSA-N
MW478.48 g/mol
LogP8.68
Rot. Bonds9

About 4-butyl-1-[4-[(Z)-1,2-difluoro-2-[4-(2,2,2-trifluoroethoxymethyl)phenyl]ethenyl]phenyl]-2-fluorobenzene

4-butyl-1-[4-[(Z)-1,2-difluoro-2-[4-(2,2,2-trifluoroethoxymethyl)phenyl]ethenyl]phenyl]-2-fluorobenzene (PubChem CID 139813436) has the molecular formula C27H24F6O and a molecular weight of 478.48 g/mol. Its IUPAC name is 4-butyl-1-[4-[(Z)-1,2-difluoro-2-[4-(2,2,2-trifluoroethoxymethyl)phenyl]ethenyl]phenyl]-2-fluorobenzene.

Molecular Properties

Compound Name4-butyl-1-[4-[(Z)-1,2-difluoro-2-[4-(2,2,2-trifluoroethoxymethyl)phenyl]ethenyl]phenyl]-2-fluorobenzene
PubChem CID139813436
Molecular FormulaC27H24F6O
Molecular Weight478.48 g/mol
Exact Mass478.17
IUPAC Name4-butyl-1-[4-[(Z)-1,2-difluoro-2-[4-(2,2,2-trifluoroethoxymethyl)phenyl]ethenyl]phenyl]-2-fluorobenzene
SMILESCCCCc1ccc(-c2ccc(/C(F)=C(/F)c3ccc(COCC(F)(F)F)cc3)cc2)c(F)c1
InChIInChI=1S/C27H24F6O/c1-2-3-4-18-7-14-23(24(28)15-18)20-10-12-22(13-11-20)26(30)25(29)21-8-5-19(6-9-21)16-34-17-27(31,32)33/h5-15H,2-4,16-17H2,1H3/b26-25-
InChIKeyQVKUKOKYMKBMBK-QPLCGJKRSA-N
XLogP8.68
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.48
LogP ≤ 58.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 4-butyl-1-[4-[(Z)-1,2-difluoro-2-[4-(2,2,2-trifluoroethoxymethyl)phenyl]ethenyl]phenyl]-2-fluorobenzene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-butyl-2-fluoro-1-[4-[2-(4-pentylphenyl)ethyl]phenyl]benzene
CID 19906913
2-fluoro-1-(4-heptylphenyl)-4-[2-(4-pentylphenyl)ethyl]benzene
CID 19906944
5-[4-(4-butyl-2-fluorophenyl)phenyl]-2-fluoropyridine
CID 19765754
4-(2-fluoro-4-propylphenyl)phenol
CID 139457311
1-(4-butoxyphenyl)-2-fluoro-4-pentylbenzene
CID 67842431
4-[2-(2-fluoro-4-pentylphenyl)-4-octylphenyl]benzoic acid
CID 67897290
2-[4-(4-butyl-2-fluorophenyl)phenyl]-5-heptylpyrimidine
CID 21270877
1-[4-[(Z)-1,2-difluoro-2-[4-[3,3,3-trifluoro-2-(methoxymethyl)propyl]phenyl]ethenyl]phenyl]-4-ethyl-2-fluorobenzene
CID 139813492
4-(4-butyl-2-fluorophenyl)-2-fluorobenzonitrile
CID 58840233
2-fluoro-5-(2-fluoro-4-heptylphenyl)pyridine
CID 19765344
1-fluoro-6-(2-fluoro-4-pentylphenyl)-2-(2,2,2-trifluoroethoxy)naphthalene
CID 139855410
1-(4-butylphenyl)-4-[4-[(E)-1,2-difluoro-2-(4-methylphenyl)ethenyl]phenyl]-2-ethylbenzene
CID 67950330

Frequently Asked Questions

What is the IUPAC name of 4-butyl-1-[4-[(Z)-1,2-difluoro-2-[4-(2,2,2-trifluoroethoxymethyl)phenyl]ethenyl]phenyl]-2-fluorobenzene?
The IUPAC name of 4-butyl-1-[4-[(Z)-1,2-difluoro-2-[4-(2,2,2-trifluoroethoxymethyl)phenyl]ethenyl]phenyl]-2-fluorobenzene (CID 139813436) is 4-butyl-1-[4-[(Z)-1,2-difluoro-2-[4-(2,2,2-trifluoroethoxymethyl)phenyl]ethenyl]phenyl]-2-fluorobenzene.
What is the SMILES notation for 4-butyl-1-[4-[(Z)-1,2-difluoro-2-[4-(2,2,2-trifluoroethoxymethyl)phenyl]ethenyl]phenyl]-2-fluorobenzene?
The canonical SMILES for 4-butyl-1-[4-[(Z)-1,2-difluoro-2-[4-(2,2,2-trifluoroethoxymethyl)phenyl]ethenyl]phenyl]-2-fluorobenzene is CCCCc1ccc(-c2ccc(/C(F)=C(/F)c3ccc(COCC(F)(F)F)cc3)cc2)c(F)c1.
What is the InChIKey of 4-butyl-1-[4-[(Z)-1,2-difluoro-2-[4-(2,2,2-trifluoroethoxymethyl)phenyl]ethenyl]phenyl]-2-fluorobenzene?
The InChIKey is QVKUKOKYMKBMBK-QPLCGJKRSA-N. The full InChI is InChI=1S/C27H24F6O/c1-2-3-4-18-7-14-23(24(28)15-18)20-10-12-22(13-11-20)26(30)25(29)21-8-5-19(6-9-21)16-34-17-27(31,32)33/h5-15H,2-4,16-17H2,1H3/b26-25-.
What are the key properties of 4-butyl-1-[4-[(Z)-1,2-difluoro-2-[4-(2,2,2-trifluoroethoxymethyl)phenyl]ethenyl]phenyl]-2-fluorobenzene?
4-butyl-1-[4-[(Z)-1,2-difluoro-2-[4-(2,2,2-trifluoroethoxymethyl)phenyl]ethenyl]phenyl]-2-fluorobenzene has a molecular weight of 478.48 g/mol, XLogP of 8.68, 9 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butyl-1-[4-[(Z)-1,2-difluoro-2-[4-(2,2,2-trifluoroethoxymethyl)phenyl]ethenyl]phenyl]-2-fluorobenzene is sourced from PubChem (CID 139813436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).