2-fluoro-1-[3-fluoro-4-[3-fluoro-4-[(E)-3,3,3-trifluoroprop-1-enyl]phenyl]phenyl]-4-methylbenzene

C22H14F6 — CID 143726949

IUPAC2-fluoro-1-[3-fluoro-4-[3-fluoro-4-[(E)-3,3,3-trifluoroprop-1-enyl]phenyl]phenyl]-4-methylbenzene
SMILESCc1ccc(-c2ccc(-c3ccc(/C=C/C(F)(F)F)c(F)c3)c(F)c2)c(F)c1
InChIInChI=1S/C22H14F6/c1-13-2-6-17(20(24)10-13)16-5-7-18(21(25)12-16)15-4-3-14(19(23)11-15)8-9-22(26,27)28/h2-12H,1H3/b9-8+
InChIKeyRKSYVBGYKFKICM-CMDGGOBGSA-N
MW392.34 g/mol
LogP7.32
Rot. Bonds3

About 2-fluoro-1-[3-fluoro-4-[3-fluoro-4-[(E)-3,3,3-trifluoroprop-1-enyl]phenyl]phenyl]-4-methylbenzene

2-fluoro-1-[3-fluoro-4-[3-fluoro-4-[(E)-3,3,3-trifluoroprop-1-enyl]phenyl]phenyl]-4-methylbenzene (PubChem CID 143726949) has the molecular formula C22H14F6 and a molecular weight of 392.34 g/mol. Its IUPAC name is 2-fluoro-1-[3-fluoro-4-[3-fluoro-4-[(E)-3,3,3-trifluoroprop-1-enyl]phenyl]phenyl]-4-methylbenzene.

Molecular Properties

Compound Name2-fluoro-1-[3-fluoro-4-[3-fluoro-4-[(E)-3,3,3-trifluoroprop-1-enyl]phenyl]phenyl]-4-methylbenzene
PubChem CID143726949
Molecular FormulaC22H14F6
Molecular Weight392.34 g/mol
Exact Mass392.10
IUPAC Name2-fluoro-1-[3-fluoro-4-[3-fluoro-4-[(E)-3,3,3-trifluoroprop-1-enyl]phenyl]phenyl]-4-methylbenzene
SMILESCc1ccc(-c2ccc(-c3ccc(/C=C/C(F)(F)F)c(F)c3)c(F)c2)c(F)c1
InChIInChI=1S/C22H14F6/c1-13-2-6-17(20(24)10-13)16-5-7-18(21(25)12-16)15-4-3-14(19(23)11-15)8-9-22(26,27)28/h2-12H,1H3/b9-8+
InChIKeyRKSYVBGYKFKICM-CMDGGOBGSA-N
XLogP7.32
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.34
LogP ≤ 57.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Related Compounds

1,3-difluoro-5-[3-fluoro-4-(2-fluoro-4-methylphenyl)phenyl]-2-[(E)-3,3,3-trifluoroprop-1-enyl]benzene
CID 88999003
2-[3,5-difluoro-4-[(E)-3,3,3-trifluoroprop-1-enyl]cyclohexa-2,4-dien-1-yl]-1,3-difluoro-5-(2-fluoro-4-methylphenyl)benzene
CID 160985427
1,3-difluoro-5-(4-methylphenyl)-2-(3,3,3-trifluoroprop-1-enyl)benzene;ethane
CID 143726986
2-fluoro-4-(2-fluoro-4-methylphenyl)phenol
CID 53219309
1,3-difluoro-2-[3-fluoro-4-(2-fluoro-4-methylphenyl)phenyl]-5-methylbenzene
CID 137449218
2-fluoro-1-[3-fluoro-4-(4-methylphenyl)phenyl]-4-(4-methylphenyl)benzene;methane
CID 161341950
2-[3,5-difluoro-4-(trifluoromethyl)phenyl]-1,3-difluoro-5-[2-fluoro-4-(4-methylphenyl)phenyl]benzene
CID 145464175
1-(4-ethylphenyl)-2-fluoro-4-(2-fluoro-4-methylphenyl)benzene
CID 169027138
1,3-difluoro-5-[2-fluoro-4-(4-methylphenyl)phenyl]-2-(trifluoromethyl)benzene;methane
CID 159994488
2-fluoro-4-[4-(4-pentylphenyl)phenyl]-1-[(E)-3,3,3-trifluoroprop-1-enyl]benzene
CID 59247457
2,3-difluoro-1-[3-fluoro-4-(4-methylphenyl)phenyl]-4-(4-prop-1-enylphenyl)benzene
CID 59547448
2-fluoro-1-[3-fluoro-4-(1,2,2,2-tetrafluoroethoxy)phenyl]-4-methylbenzene
CID 21026873

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-1-[3-fluoro-4-[3-fluoro-4-[(E)-3,3,3-trifluoroprop-1-enyl]phenyl]phenyl]-4-methylbenzene?
The IUPAC name of 2-fluoro-1-[3-fluoro-4-[3-fluoro-4-[(E)-3,3,3-trifluoroprop-1-enyl]phenyl]phenyl]-4-methylbenzene (CID 143726949) is 2-fluoro-1-[3-fluoro-4-[3-fluoro-4-[(E)-3,3,3-trifluoroprop-1-enyl]phenyl]phenyl]-4-methylbenzene.
What is the SMILES notation for 2-fluoro-1-[3-fluoro-4-[3-fluoro-4-[(E)-3,3,3-trifluoroprop-1-enyl]phenyl]phenyl]-4-methylbenzene?
The canonical SMILES for 2-fluoro-1-[3-fluoro-4-[3-fluoro-4-[(E)-3,3,3-trifluoroprop-1-enyl]phenyl]phenyl]-4-methylbenzene is Cc1ccc(-c2ccc(-c3ccc(/C=C/C(F)(F)F)c(F)c3)c(F)c2)c(F)c1.
What is the InChIKey of 2-fluoro-1-[3-fluoro-4-[3-fluoro-4-[(E)-3,3,3-trifluoroprop-1-enyl]phenyl]phenyl]-4-methylbenzene?
The InChIKey is RKSYVBGYKFKICM-CMDGGOBGSA-N. The full InChI is InChI=1S/C22H14F6/c1-13-2-6-17(20(24)10-13)16-5-7-18(21(25)12-16)15-4-3-14(19(23)11-15)8-9-22(26,27)28/h2-12H,1H3/b9-8+.
What are the key properties of 2-fluoro-1-[3-fluoro-4-[3-fluoro-4-[(E)-3,3,3-trifluoroprop-1-enyl]phenyl]phenyl]-4-methylbenzene?
2-fluoro-1-[3-fluoro-4-[3-fluoro-4-[(E)-3,3,3-trifluoroprop-1-enyl]phenyl]phenyl]-4-methylbenzene has a molecular weight of 392.34 g/mol, XLogP of 7.32, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-1-[3-fluoro-4-[3-fluoro-4-[(E)-3,3,3-trifluoroprop-1-enyl]phenyl]phenyl]-4-methylbenzene is sourced from PubChem (CID 143726949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).