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

C22H14F8 — CID 160985427

IUPAC2-[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
SMILESCc1ccc(-c2cc(F)c(C3C=C(F)C(/C=C/C(F)(F)F)=C(F)C3)c(F)c2)c(F)c1
InChIInChI=1S/C22H14F8/c1-11-2-3-14(16(23)6-11)12-7-19(26)21(20(27)8-12)13-9-17(24)15(18(25)10-13)4-5-22(28,29)30/h2-9,13H,10H2,1H3/b5-4+
InChIKeyTTXHQJDTOZFHHX-SNAWJCMRSA-N
MW430.34 g/mol
LogP7.76
Rot. Bonds3

About 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

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 (PubChem CID 160985427) has the molecular formula C22H14F8 and a molecular weight of 430.34 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[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
PubChem CID160985427
Molecular FormulaC22H14F8
Molecular Weight430.34 g/mol
Exact Mass430.10
IUPAC Name2-[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
SMILESCc1ccc(-c2cc(F)c(C3C=C(F)C(/C=C/C(F)(F)F)=C(F)C3)c(F)c2)c(F)c1
InChIInChI=1S/C22H14F8/c1-11-2-3-14(16(23)6-11)12-7-19(26)21(20(27)8-12)13-9-17(24)15(18(25)10-13)4-5-22(28,29)30/h2-9,13H,10H2,1H3/b5-4+
InChIKeyTTXHQJDTOZFHHX-SNAWJCMRSA-N
XLogP7.76
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.34
LogP ≤ 57.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1ccc(-c2cc(F)c(C3C=C(F)C(/C=C/C(F)(F)F)=C(F)C3)c(F)c2)c(F)c1.
What is the InChIKey of 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?
The InChIKey is TTXHQJDTOZFHHX-SNAWJCMRSA-N. The full InChI is InChI=1S/C22H14F8/c1-11-2-3-14(16(23)6-11)12-7-19(26)21(20(27)8-12)13-9-17(24)15(18(25)10-13)4-5-22(28,29)30/h2-9,13H,10H2,1H3/b5-4+.
What are the key properties of 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?
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 has a molecular weight of 430.34 g/mol, XLogP of 7.76, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 160985427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).