5-[4-(4-but-3-enylphenyl)-2-fluorophenyl]-2-chloro-1,3-difluorobenzene

C22H16ClF3 — CID 59207606

IUPAC5-[4-(4-but-3-enylphenyl)-2-fluorophenyl]-2-chloro-1,3-difluorobenzene
SMILESC=CCCc1ccc(-c2ccc(-c3cc(F)c(Cl)c(F)c3)c(F)c2)cc1
InChIInChI=1S/C22H16ClF3/c1-2-3-4-14-5-7-15(8-6-14)16-9-10-18(19(24)11-16)17-12-20(25)22(23)21(26)13-17/h2,5-13H,1,3-4H2
InChIKeyXOJYFHXBTOWKGT-UHFFFAOYSA-N
MW372.82 g/mol
LogP7.21
Rot. Bonds5

About 5-[4-(4-but-3-enylphenyl)-2-fluorophenyl]-2-chloro-1,3-difluorobenzene

5-[4-(4-but-3-enylphenyl)-2-fluorophenyl]-2-chloro-1,3-difluorobenzene (PubChem CID 59207606) has the molecular formula C22H16ClF3 and a molecular weight of 372.82 g/mol. Its IUPAC name is 5-[4-(4-but-3-enylphenyl)-2-fluorophenyl]-2-chloro-1,3-difluorobenzene.

Molecular Properties

Compound Name5-[4-(4-but-3-enylphenyl)-2-fluorophenyl]-2-chloro-1,3-difluorobenzene
PubChem CID59207606
Molecular FormulaC22H16ClF3
Molecular Weight372.82 g/mol
Exact Mass372.09
IUPAC Name5-[4-(4-but-3-enylphenyl)-2-fluorophenyl]-2-chloro-1,3-difluorobenzene
SMILESC=CCCc1ccc(-c2ccc(-c3cc(F)c(Cl)c(F)c3)c(F)c2)cc1
InChIInChI=1S/C22H16ClF3/c1-2-3-4-14-5-7-15(8-6-14)16-9-10-18(19(24)11-16)17-12-20(25)22(23)21(26)13-17/h2,5-13H,1,3-4H2
InChIKeyXOJYFHXBTOWKGT-UHFFFAOYSA-N
XLogP7.21
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.82
LogP ≤ 57.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

4-(4-but-3-enylphenyl)-2-fluoro-1-(4-propylphenyl)benzene
CID 118136047
1-(4-but-3-enylphenyl)-4-(4-ethylphenyl)-2-fluorobenzene;4-(4-but-3-enylphenyl)-1-(4-ethylphenyl)-2-fluorobenzene;1-(4-but-3-enylphenyl)-2-fluoro-4-(4-methylphenyl)benzene;4-(4-but-3-enylphenyl)-2-fluoro-1-(4-methylphenyl)benzene;4-(4-ethylphenyl)-2-fluoro-1-[4-[(E)-pent-3-enyl]phenyl]benzene
CID 161078313
4-(4-but-3-enylphenyl)-2-fluoro-1-(trifluoromethyl)benzene
CID 139764150
1,2,3-trifluoro-5-[2-fluoro-4-[4-(4-prop-2-enylphenyl)phenyl]phenyl]benzene
CID 69096700
4-[4-[2-(4-but-3-enylphenyl)ethynyl]phenyl]-1,2-difluorobenzene
CID 139799047
1-but-3-enyl-4-(4-fluorophenyl)benzene
CID 59812328
3-(4-but-3-enylphenyl)-1,2-difluoro-4-(2-fluorophenyl)benzene
CID 56625676
1-(4-but-3-enylphenyl)-N-[[4-(4-ethylphenyl)-3-fluorophenyl]methylideneamino]methanimine
CID 54082763
1-chloro-2-[4-(4-chloro-3,5-difluorophenyl)-3-fluorophenyl]-5-[[2,6-difluoro-4-(4-oct-7-enylphenyl)phenyl]-difluoromethoxy]-3-fluorobenzene
CID 59583233
4-(4-but-3-enylphenyl)-1-(difluoromethoxy)-2-fluorobenzene
CID 139764168
1-but-3-enyl-4-[4-[2-(4-but-3-enyl-3-fluorophenyl)ethyl]phenyl]-2-chloro-3-fluorobenzene
CID 126610259
1-(4-but-3-enylphenyl)-N-[[4-(4-butylphenyl)-3-fluorophenyl]methylideneamino]methanimine
CID 54260600

Frequently Asked Questions

What is the IUPAC name of 5-[4-(4-but-3-enylphenyl)-2-fluorophenyl]-2-chloro-1,3-difluorobenzene?
The IUPAC name of 5-[4-(4-but-3-enylphenyl)-2-fluorophenyl]-2-chloro-1,3-difluorobenzene (CID 59207606) is 5-[4-(4-but-3-enylphenyl)-2-fluorophenyl]-2-chloro-1,3-difluorobenzene.
What is the SMILES notation for 5-[4-(4-but-3-enylphenyl)-2-fluorophenyl]-2-chloro-1,3-difluorobenzene?
The canonical SMILES for 5-[4-(4-but-3-enylphenyl)-2-fluorophenyl]-2-chloro-1,3-difluorobenzene is C=CCCc1ccc(-c2ccc(-c3cc(F)c(Cl)c(F)c3)c(F)c2)cc1.
What is the InChIKey of 5-[4-(4-but-3-enylphenyl)-2-fluorophenyl]-2-chloro-1,3-difluorobenzene?
The InChIKey is XOJYFHXBTOWKGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16ClF3/c1-2-3-4-14-5-7-15(8-6-14)16-9-10-18(19(24)11-16)17-12-20(25)22(23)21(26)13-17/h2,5-13H,1,3-4H2.
What are the key properties of 5-[4-(4-but-3-enylphenyl)-2-fluorophenyl]-2-chloro-1,3-difluorobenzene?
5-[4-(4-but-3-enylphenyl)-2-fluorophenyl]-2-chloro-1,3-difluorobenzene has a molecular weight of 372.82 g/mol, XLogP of 7.21, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(4-but-3-enylphenyl)-2-fluorophenyl]-2-chloro-1,3-difluorobenzene is sourced from PubChem (CID 59207606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).