1,2-difluoro-4-[3-[4-[(E)-1-fluoropent-1-enyl]phenyl]propyl]benzene

C20H21F3 — CID 70028022

IUPAC1,2-difluoro-4-[3-[4-[(E)-1-fluoropent-1-enyl]phenyl]propyl]benzene
SMILESCCC/C=C(/F)c1ccc(CCCc2ccc(F)c(F)c2)cc1
InChIInChI=1S/C20H21F3/c1-2-3-7-18(21)17-11-8-15(9-12-17)5-4-6-16-10-13-19(22)20(23)14-16/h7-14H,2-6H2,1H3/b18-7+
InChIKeyATYSJTCWWNSOBB-CNHKJKLMSA-N
MW318.38 g/mol
LogP6.25
Rot. Bonds7

About 1,2-difluoro-4-[3-[4-[(E)-1-fluoropent-1-enyl]phenyl]propyl]benzene

1,2-difluoro-4-[3-[4-[(E)-1-fluoropent-1-enyl]phenyl]propyl]benzene (PubChem CID 70028022) has the molecular formula C20H21F3 and a molecular weight of 318.38 g/mol. Its IUPAC name is 1,2-difluoro-4-[3-[4-[(E)-1-fluoropent-1-enyl]phenyl]propyl]benzene.

Molecular Properties

Compound Name1,2-difluoro-4-[3-[4-[(E)-1-fluoropent-1-enyl]phenyl]propyl]benzene
PubChem CID70028022
Molecular FormulaC20H21F3
Molecular Weight318.38 g/mol
Exact Mass318.16
IUPAC Name1,2-difluoro-4-[3-[4-[(E)-1-fluoropent-1-enyl]phenyl]propyl]benzene
SMILESCCC/C=C(/F)c1ccc(CCCc2ccc(F)c(F)c2)cc1
InChIInChI=1S/C20H21F3/c1-2-3-7-18(21)17-11-8-15(9-12-17)5-4-6-16-10-13-19(22)20(23)14-16/h7-14H,2-6H2,1H3/b18-7+
InChIKeyATYSJTCWWNSOBB-CNHKJKLMSA-N
XLogP6.25
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500318.38
LogP ≤ 56.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Related Compounds

1,2-difluoro-4-[3-[2-[(E)-1-fluoropent-1-enyl]phenyl]propyl]benzene
CID 67584919
1-(1-fluorohept-1-enyl)-4-(4-propylphenyl)benzene
CID 54306831
1,2-difluoro-4-propylbenzene;methane
CID 160697343
1-[(E)-1-fluoropent-1-enyl]-4-[2-[4-(4-propylcyclohexyl)phenyl]ethyl]benzene
CID 70030132
5-(3,4-difluorophenyl)pentanal
CID 82255703
4-(5-bromopentyl)-1,2-difluorobenzene
CID 57182682
4-[2-[2,6-difluoro-4-(1-fluoropent-1-enyl)phenyl]ethyl]-2,6-difluorobenzonitrile
CID 54364242
11-(3,4-difluorophenyl)undecanal
CID 123357909
2-fluoro-1-(1-fluorohex-1-enyl)-4-[2-(4-pentylphenyl)ethynyl]benzene
CID 54438632
1-[(E)-2-(4-ethylphenyl)-1,2-difluoroethenyl]-2-fluoro-4-pentylbenzene
CID 139790705
3-(3,4-difluorophenyl)-N,N-dipropylpropanamide
CID 86929569
2-[4-(3,4-difluorophenyl)butanoylamino]pentanoic acid
CID 82224521

Frequently Asked Questions

What is the IUPAC name of 1,2-difluoro-4-[3-[4-[(E)-1-fluoropent-1-enyl]phenyl]propyl]benzene?
The IUPAC name of 1,2-difluoro-4-[3-[4-[(E)-1-fluoropent-1-enyl]phenyl]propyl]benzene (CID 70028022) is 1,2-difluoro-4-[3-[4-[(E)-1-fluoropent-1-enyl]phenyl]propyl]benzene.
What is the SMILES notation for 1,2-difluoro-4-[3-[4-[(E)-1-fluoropent-1-enyl]phenyl]propyl]benzene?
The canonical SMILES for 1,2-difluoro-4-[3-[4-[(E)-1-fluoropent-1-enyl]phenyl]propyl]benzene is CCC/C=C(/F)c1ccc(CCCc2ccc(F)c(F)c2)cc1.
What is the InChIKey of 1,2-difluoro-4-[3-[4-[(E)-1-fluoropent-1-enyl]phenyl]propyl]benzene?
The InChIKey is ATYSJTCWWNSOBB-CNHKJKLMSA-N. The full InChI is InChI=1S/C20H21F3/c1-2-3-7-18(21)17-11-8-15(9-12-17)5-4-6-16-10-13-19(22)20(23)14-16/h7-14H,2-6H2,1H3/b18-7+.
What are the key properties of 1,2-difluoro-4-[3-[4-[(E)-1-fluoropent-1-enyl]phenyl]propyl]benzene?
1,2-difluoro-4-[3-[4-[(E)-1-fluoropent-1-enyl]phenyl]propyl]benzene has a molecular weight of 318.38 g/mol, XLogP of 6.25, 7 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-difluoro-4-[3-[4-[(E)-1-fluoropent-1-enyl]phenyl]propyl]benzene is sourced from PubChem (CID 70028022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).