1-[(E)-2-(4-ethylphenyl)-1,2-difluoroethenyl]-2-fluoro-4-pentylbenzene

C21H23F3 — CID 139790705

IUPAC1-[(E)-2-(4-ethylphenyl)-1,2-difluoroethenyl]-2-fluoro-4-pentylbenzene
SMILESCCCCCc1ccc(/C(F)=C(\F)c2ccc(CC)cc2)c(F)c1
InChIInChI=1S/C21H23F3/c1-3-5-6-7-16-10-13-18(19(22)14-16)21(24)20(23)17-11-8-15(4-2)9-12-17/h8-14H,3-7H2,1-2H3/b21-20+
InChIKeyDBFUAXSZOHHYQA-QZQOTICOSA-N
MW332.41 g/mol
LogP6.89
Rot. Bonds7

About 1-[(E)-2-(4-ethylphenyl)-1,2-difluoroethenyl]-2-fluoro-4-pentylbenzene

1-[(E)-2-(4-ethylphenyl)-1,2-difluoroethenyl]-2-fluoro-4-pentylbenzene (PubChem CID 139790705) has the molecular formula C21H23F3 and a molecular weight of 332.41 g/mol. Its IUPAC name is 1-[(E)-2-(4-ethylphenyl)-1,2-difluoroethenyl]-2-fluoro-4-pentylbenzene.

Molecular Properties

Compound Name1-[(E)-2-(4-ethylphenyl)-1,2-difluoroethenyl]-2-fluoro-4-pentylbenzene
PubChem CID139790705
Molecular FormulaC21H23F3
Molecular Weight332.41 g/mol
Exact Mass332.18
IUPAC Name1-[(E)-2-(4-ethylphenyl)-1,2-difluoroethenyl]-2-fluoro-4-pentylbenzene
SMILESCCCCCc1ccc(/C(F)=C(\F)c2ccc(CC)cc2)c(F)c1
InChIInChI=1S/C21H23F3/c1-3-5-6-7-16-10-13-18(19(22)14-16)21(24)20(23)17-11-8-15(4-2)9-12-17/h8-14H,3-7H2,1-2H3/b21-20+
InChIKeyDBFUAXSZOHHYQA-QZQOTICOSA-N
XLogP6.89
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500332.41
LogP ≤ 56.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

1-[(E)-2-(4-ethylphenyl)-1,2-difluoroethenyl]-2-fluoro-4-propylbenzene
CID 139790762
2-fluoro-4-nonylbenzoic acid
CID 57292315
1-[(E)-1,2-difluoro-2-(4-heptylphenyl)ethenyl]-4-(4-nonylphenyl)benzene
CID 101164574
2-[1,2-difluoro-2-(4-propylphenyl)ethenyl]-6-pentylnaphthalene
CID 139862213
1,4-bis[2-(4-butylphenyl)-1,2-difluoroethenyl]naphthalene
CID 77486558
2-[2-(4-but-2-enoxyphenyl)-1,2-difluoroethenyl]-1-fluoro-6-pentylnaphthalene
CID 139864068
2-fluoro-4-pentylaniline
CID 146198864
4-butoxy-1-[(E)-1,2-difluoro-2-(4-methoxyphenyl)ethenyl]-2-fluorobenzene
CID 139790669
(2-fluoro-4-pentylphenyl)boronic acid
CID 54278063
1-ethyl-4-octacosylbenzene
CID 175218304
1-decyl-4-[2-[4-[(E)-1,2-difluoronon-1-enyl]phenyl]ethyl]benzene
CID 70029827
5-[1,2-difluoro-2-[2-fluoro-4-(4-propylphenyl)phenyl]ethenyl]-1,2,3-trifluorobenzene
CID 123280656

Frequently Asked Questions

What is the IUPAC name of 1-[(E)-2-(4-ethylphenyl)-1,2-difluoroethenyl]-2-fluoro-4-pentylbenzene?
The IUPAC name of 1-[(E)-2-(4-ethylphenyl)-1,2-difluoroethenyl]-2-fluoro-4-pentylbenzene (CID 139790705) is 1-[(E)-2-(4-ethylphenyl)-1,2-difluoroethenyl]-2-fluoro-4-pentylbenzene.
What is the SMILES notation for 1-[(E)-2-(4-ethylphenyl)-1,2-difluoroethenyl]-2-fluoro-4-pentylbenzene?
The canonical SMILES for 1-[(E)-2-(4-ethylphenyl)-1,2-difluoroethenyl]-2-fluoro-4-pentylbenzene is CCCCCc1ccc(/C(F)=C(\F)c2ccc(CC)cc2)c(F)c1.
What is the InChIKey of 1-[(E)-2-(4-ethylphenyl)-1,2-difluoroethenyl]-2-fluoro-4-pentylbenzene?
The InChIKey is DBFUAXSZOHHYQA-QZQOTICOSA-N. The full InChI is InChI=1S/C21H23F3/c1-3-5-6-7-16-10-13-18(19(22)14-16)21(24)20(23)17-11-8-15(4-2)9-12-17/h8-14H,3-7H2,1-2H3/b21-20+.
What are the key properties of 1-[(E)-2-(4-ethylphenyl)-1,2-difluoroethenyl]-2-fluoro-4-pentylbenzene?
1-[(E)-2-(4-ethylphenyl)-1,2-difluoroethenyl]-2-fluoro-4-pentylbenzene has a molecular weight of 332.41 g/mol, XLogP of 6.89, 7 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-2-(4-ethylphenyl)-1,2-difluoroethenyl]-2-fluoro-4-pentylbenzene is sourced from PubChem (CID 139790705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).