1-methyl-4-[3,3,3-trifluoro-1-[3,3,3-trifluoro-1-(4-methylphenyl)prop-1-enoxy]prop-1-enyl]benzene

C20H16F6O — CID 138505728

IUPAC1-methyl-4-[3,3,3-trifluoro-1-[3,3,3-trifluoro-1-(4-methylphenyl)prop-1-enoxy]prop-1-enyl]benzene
SMILESCc1ccc(C(=CC(F)(F)F)OC(=CC(F)(F)F)c2ccc(C)cc2)cc1
InChIInChI=1S/C20H16F6O/c1-13-3-7-15(8-4-13)17(11-19(21,22)23)27-18(12-20(24,25)26)16-9-5-14(2)6-10-16/h3-12H,1-2H3
InChIKeyVJGBLOWOHNJBNB-UHFFFAOYSA-N
MW386.34 g/mol
LogP6.83
Rot. Bonds4

About 1-methyl-4-[3,3,3-trifluoro-1-[3,3,3-trifluoro-1-(4-methylphenyl)prop-1-enoxy]prop-1-enyl]benzene

1-methyl-4-[3,3,3-trifluoro-1-[3,3,3-trifluoro-1-(4-methylphenyl)prop-1-enoxy]prop-1-enyl]benzene (PubChem CID 138505728) has the molecular formula C20H16F6O and a molecular weight of 386.34 g/mol. Its IUPAC name is 1-methyl-4-[3,3,3-trifluoro-1-[3,3,3-trifluoro-1-(4-methylphenyl)prop-1-enoxy]prop-1-enyl]benzene.

Molecular Properties

Compound Name1-methyl-4-[3,3,3-trifluoro-1-[3,3,3-trifluoro-1-(4-methylphenyl)prop-1-enoxy]prop-1-enyl]benzene
PubChem CID138505728
Molecular FormulaC20H16F6O
Molecular Weight386.34 g/mol
Exact Mass386.11
IUPAC Name1-methyl-4-[3,3,3-trifluoro-1-[3,3,3-trifluoro-1-(4-methylphenyl)prop-1-enoxy]prop-1-enyl]benzene
SMILESCc1ccc(C(=CC(F)(F)F)OC(=CC(F)(F)F)c2ccc(C)cc2)cc1
InChIInChI=1S/C20H16F6O/c1-13-3-7-15(8-4-13)17(11-19(21,22)23)27-18(12-20(24,25)26)16-9-5-14(2)6-10-16/h3-12H,1-2H3
InChIKeyVJGBLOWOHNJBNB-UHFFFAOYSA-N
XLogP6.83
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.34
LogP ≤ 56.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Related Compounds

1-chloro-4-[(Z)-3,3,3-trifluoro-1-methoxyprop-1-enyl]benzene
CID 70427275
1-methyl-4-[(E)-4,4,4-trifluorobut-2-en-2-yl]sulfanylbenzene
CID 102074972
methyl (E)-3-(4-methylphenyl)-3-(trifluoromethylsulfonyloxy)prop-2-enoate
CID 24746560
1-[(Z)-4-bromo-3,3,4,4-tetrafluoro-1-phenylbut-1-enyl]-4-methylbenzene
CID 132943042
dichloro(difluoro)methane;1,4-xylene
CID 161479390
2-chloro-2,2-difluoro-1-(4-methylphenyl)ethanone
CID 13240543
carbonofluoridoyl 4-methylbenzoate
CID 143461298
1-[2,5-dimethyl-4-(4-methylphenyl)hexa-2,4-dien-3-yl]-4-methylbenzene
CID 132538169
1-methyl-4-(4,4,4-trifluorobut-1-en-2-yl)benzene
CID 122397383
1-methyl-4-[1-[4-(trifluoromethyl)phenyl]ethenyl]benzene
CID 101368482
acetaldehyde;4-methylbenzoic acid
CID 88694515
1-[(Z)-2-bromo-1-fluoroethenyl]-4-methylbenzene
CID 125477335

Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-[3,3,3-trifluoro-1-[3,3,3-trifluoro-1-(4-methylphenyl)prop-1-enoxy]prop-1-enyl]benzene?
The IUPAC name of 1-methyl-4-[3,3,3-trifluoro-1-[3,3,3-trifluoro-1-(4-methylphenyl)prop-1-enoxy]prop-1-enyl]benzene (CID 138505728) is 1-methyl-4-[3,3,3-trifluoro-1-[3,3,3-trifluoro-1-(4-methylphenyl)prop-1-enoxy]prop-1-enyl]benzene.
What is the SMILES notation for 1-methyl-4-[3,3,3-trifluoro-1-[3,3,3-trifluoro-1-(4-methylphenyl)prop-1-enoxy]prop-1-enyl]benzene?
The canonical SMILES for 1-methyl-4-[3,3,3-trifluoro-1-[3,3,3-trifluoro-1-(4-methylphenyl)prop-1-enoxy]prop-1-enyl]benzene is Cc1ccc(C(=CC(F)(F)F)OC(=CC(F)(F)F)c2ccc(C)cc2)cc1.
What is the InChIKey of 1-methyl-4-[3,3,3-trifluoro-1-[3,3,3-trifluoro-1-(4-methylphenyl)prop-1-enoxy]prop-1-enyl]benzene?
The InChIKey is VJGBLOWOHNJBNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16F6O/c1-13-3-7-15(8-4-13)17(11-19(21,22)23)27-18(12-20(24,25)26)16-9-5-14(2)6-10-16/h3-12H,1-2H3.
What are the key properties of 1-methyl-4-[3,3,3-trifluoro-1-[3,3,3-trifluoro-1-(4-methylphenyl)prop-1-enoxy]prop-1-enyl]benzene?
1-methyl-4-[3,3,3-trifluoro-1-[3,3,3-trifluoro-1-(4-methylphenyl)prop-1-enoxy]prop-1-enyl]benzene has a molecular weight of 386.34 g/mol, XLogP of 6.83, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-[3,3,3-trifluoro-1-[3,3,3-trifluoro-1-(4-methylphenyl)prop-1-enoxy]prop-1-enyl]benzene is sourced from PubChem (CID 138505728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).