1-methyl-4-[2,2,2-trifluoro-1-(4-methylcyclohexa-1,3-dien-1-yl)ethyl]cyclohexa-1,3-diene

C16H19F3 — CID 167017564

IUPAC1-methyl-4-[2,2,2-trifluoro-1-(4-methylcyclohexa-1,3-dien-1-yl)ethyl]cyclohexa-1,3-diene
SMILESCC1=CC=C(C(C2=CC=C(C)CC2)C(F)(F)F)CC1
InChIInChI=1S/C16H19F3/c1-11-3-7-13(8-4-11)15(16(17,18)19)14-9-5-12(2)6-10-14/h3,5,7,9,15H,4,6,8,10H2,1-2H3
InChIKeyZMMYRLPIGHHDMI-UHFFFAOYSA-N
MW268.32 g/mol
LogP5.50
Rot. Bonds2

About 1-methyl-4-[2,2,2-trifluoro-1-(4-methylcyclohexa-1,3-dien-1-yl)ethyl]cyclohexa-1,3-diene

1-methyl-4-[2,2,2-trifluoro-1-(4-methylcyclohexa-1,3-dien-1-yl)ethyl]cyclohexa-1,3-diene (PubChem CID 167017564) has the molecular formula C16H19F3 and a molecular weight of 268.32 g/mol. Its IUPAC name is 1-methyl-4-[2,2,2-trifluoro-1-(4-methylcyclohexa-1,3-dien-1-yl)ethyl]cyclohexa-1,3-diene.

Molecular Properties

Compound Name1-methyl-4-[2,2,2-trifluoro-1-(4-methylcyclohexa-1,3-dien-1-yl)ethyl]cyclohexa-1,3-diene
PubChem CID167017564
Molecular FormulaC16H19F3
Molecular Weight268.32 g/mol
Exact Mass268.14
IUPAC Name1-methyl-4-[2,2,2-trifluoro-1-(4-methylcyclohexa-1,3-dien-1-yl)ethyl]cyclohexa-1,3-diene
SMILESCC1=CC=C(C(C2=CC=C(C)CC2)C(F)(F)F)CC1
InChIInChI=1S/C16H19F3/c1-11-3-7-13(8-4-11)15(16(17,18)19)14-9-5-12(2)6-10-14/h3,5,7,9,15H,4,6,8,10H2,1-2H3
InChIKeyZMMYRLPIGHHDMI-UHFFFAOYSA-N
XLogP5.50
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500268.32
LogP ≤ 55.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-[2,2,2-trifluoro-1-(4-methylcyclohexa-1,3-dien-1-yl)ethyl]cyclohexa-1,3-diene?
The IUPAC name of 1-methyl-4-[2,2,2-trifluoro-1-(4-methylcyclohexa-1,3-dien-1-yl)ethyl]cyclohexa-1,3-diene (CID 167017564) is 1-methyl-4-[2,2,2-trifluoro-1-(4-methylcyclohexa-1,3-dien-1-yl)ethyl]cyclohexa-1,3-diene.
What is the SMILES notation for 1-methyl-4-[2,2,2-trifluoro-1-(4-methylcyclohexa-1,3-dien-1-yl)ethyl]cyclohexa-1,3-diene?
The canonical SMILES for 1-methyl-4-[2,2,2-trifluoro-1-(4-methylcyclohexa-1,3-dien-1-yl)ethyl]cyclohexa-1,3-diene is CC1=CC=C(C(C2=CC=C(C)CC2)C(F)(F)F)CC1.
What is the InChIKey of 1-methyl-4-[2,2,2-trifluoro-1-(4-methylcyclohexa-1,3-dien-1-yl)ethyl]cyclohexa-1,3-diene?
The InChIKey is ZMMYRLPIGHHDMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19F3/c1-11-3-7-13(8-4-11)15(16(17,18)19)14-9-5-12(2)6-10-14/h3,5,7,9,15H,4,6,8,10H2,1-2H3.
What are the key properties of 1-methyl-4-[2,2,2-trifluoro-1-(4-methylcyclohexa-1,3-dien-1-yl)ethyl]cyclohexa-1,3-diene?
1-methyl-4-[2,2,2-trifluoro-1-(4-methylcyclohexa-1,3-dien-1-yl)ethyl]cyclohexa-1,3-diene has a molecular weight of 268.32 g/mol, XLogP of 5.50, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-[2,2,2-trifluoro-1-(4-methylcyclohexa-1,3-dien-1-yl)ethyl]cyclohexa-1,3-diene is sourced from PubChem (CID 167017564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).