4-(4-but-3-enylphenyl)-1-(difluoromethoxy)-2-fluorobenzene

C17H15F3O — CID 139764168

IUPAC4-(4-but-3-enylphenyl)-1-(difluoromethoxy)-2-fluorobenzene
SMILESC=CCCc1ccc(-c2ccc(OC(F)F)c(F)c2)cc1
InChIInChI=1S/C17H15F3O/c1-2-3-4-12-5-7-13(8-6-12)14-9-10-16(15(18)11-14)21-17(19)20/h2,5-11,17H,1,3-4H2
InChIKeyVALMTMZVUYAFIS-UHFFFAOYSA-N
MW292.30 g/mol
LogP5.21
Rot. Bonds6

About 4-(4-but-3-enylphenyl)-1-(difluoromethoxy)-2-fluorobenzene

4-(4-but-3-enylphenyl)-1-(difluoromethoxy)-2-fluorobenzene (PubChem CID 139764168) has the molecular formula C17H15F3O and a molecular weight of 292.30 g/mol. Its IUPAC name is 4-(4-but-3-enylphenyl)-1-(difluoromethoxy)-2-fluorobenzene.

Molecular Properties

Compound Name4-(4-but-3-enylphenyl)-1-(difluoromethoxy)-2-fluorobenzene
PubChem CID139764168
Molecular FormulaC17H15F3O
Molecular Weight292.30 g/mol
Exact Mass292.11
IUPAC Name4-(4-but-3-enylphenyl)-1-(difluoromethoxy)-2-fluorobenzene
SMILESC=CCCc1ccc(-c2ccc(OC(F)F)c(F)c2)cc1
InChIInChI=1S/C17H15F3O/c1-2-3-4-12-5-7-13(8-6-12)14-9-10-16(15(18)11-14)21-17(19)20/h2,5-11,17H,1,3-4H2
InChIKeyVALMTMZVUYAFIS-UHFFFAOYSA-N
XLogP5.21
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500292.30
LogP ≤ 55.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-but-3-enyl-4-[4-(difluoromethoxy)phenyl]benzene
CID 139764185
2-but-3-enyl-6-[4-(difluoromethoxy)phenyl]naphthalene;2-[4-(difluoromethoxy)-3-fluorophenyl]-6-ethylnaphthalene;2-[4-(difluoromethoxy)phenyl]-6-heptylnaphthalene
CID 161476362
6-(4-but-3-enylphenyl)-3-(difluoromethoxy)-1-fluoro-2-prop-2-enoxynaphthalene
CID 139861394
1-(difluoromethoxy)-4-[4-(4-ethylphenyl)-2-fluorophenyl]-2-fluorobenzene
CID 67798587
4-(4-but-3-enylphenyl)-2-fluoro-1-(trifluoromethyl)benzene
CID 139764150
4-[4-[2-(4-but-3-enylphenyl)ethynyl]phenyl]-1,2-difluorobenzene
CID 139799047
2-but-3-enyl-3-(difluoromethoxy)-1-fluoro-6-(4-propylphenyl)naphthalene
CID 139860531
1-but-3-enyl-4-(4-fluorophenyl)benzene
CID 59812328
4-(4-but-3-enylphenyl)-1-[4-[difluoro-[3-fluoro-4-(1,1,2,2-tetrafluoroethoxy)phenoxy]methyl]-3-fluorophenyl]-2-fluorobenzene
CID 126626790
5-but-3-enyl-2-[6-[2-[4-(difluoromethoxy)-3-fluorophenyl]ethyl]-5-fluoronaphthalen-2-yl]pyridine
CID 139874232
2-(4-but-3-enylphenyl)-3-(difluoromethoxy)-1-fluoro-6-propylnaphthalene
CID 139863755
4-(4-but-3-enylphenyl)-2-fluoro-1-(4-propylphenyl)benzene
CID 118136047

Frequently Asked Questions

What is the IUPAC name of 4-(4-but-3-enylphenyl)-1-(difluoromethoxy)-2-fluorobenzene?
The IUPAC name of 4-(4-but-3-enylphenyl)-1-(difluoromethoxy)-2-fluorobenzene (CID 139764168) is 4-(4-but-3-enylphenyl)-1-(difluoromethoxy)-2-fluorobenzene.
What is the SMILES notation for 4-(4-but-3-enylphenyl)-1-(difluoromethoxy)-2-fluorobenzene?
The canonical SMILES for 4-(4-but-3-enylphenyl)-1-(difluoromethoxy)-2-fluorobenzene is C=CCCc1ccc(-c2ccc(OC(F)F)c(F)c2)cc1.
What is the InChIKey of 4-(4-but-3-enylphenyl)-1-(difluoromethoxy)-2-fluorobenzene?
The InChIKey is VALMTMZVUYAFIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15F3O/c1-2-3-4-12-5-7-13(8-6-12)14-9-10-16(15(18)11-14)21-17(19)20/h2,5-11,17H,1,3-4H2.
What are the key properties of 4-(4-but-3-enylphenyl)-1-(difluoromethoxy)-2-fluorobenzene?
4-(4-but-3-enylphenyl)-1-(difluoromethoxy)-2-fluorobenzene has a molecular weight of 292.30 g/mol, XLogP of 5.21, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-but-3-enylphenyl)-1-(difluoromethoxy)-2-fluorobenzene is sourced from PubChem (CID 139764168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).