1-(2-cyclohexa-1,3-dien-1-yl-1,1-difluoroethyl)-3-propan-2-ylbenzene

C17H20F2 — CID 167455911

IUPAC1-(2-cyclohexa-1,3-dien-1-yl-1,1-difluoroethyl)-3-propan-2-ylbenzene
SMILESCC(C)c1cccc(C(F)(F)CC2=CC=CCC2)c1
InChIInChI=1S/C17H20F2/c1-13(2)15-9-6-10-16(11-15)17(18,19)12-14-7-4-3-5-8-14/h3-4,6-7,9-11,13H,5,8,12H2,1-2H3
InChIKeyQCYNYYFGPKJUBF-UHFFFAOYSA-N
MW262.34 g/mol
LogP5.57
Rot. Bonds4

About 1-(2-cyclohexa-1,3-dien-1-yl-1,1-difluoroethyl)-3-propan-2-ylbenzene

1-(2-cyclohexa-1,3-dien-1-yl-1,1-difluoroethyl)-3-propan-2-ylbenzene (PubChem CID 167455911) has the molecular formula C17H20F2 and a molecular weight of 262.34 g/mol. Its IUPAC name is 1-(2-cyclohexa-1,3-dien-1-yl-1,1-difluoroethyl)-3-propan-2-ylbenzene.

Molecular Properties

Compound Name1-(2-cyclohexa-1,3-dien-1-yl-1,1-difluoroethyl)-3-propan-2-ylbenzene
PubChem CID167455911
Molecular FormulaC17H20F2
Molecular Weight262.34 g/mol
Exact Mass262.15
IUPAC Name1-(2-cyclohexa-1,3-dien-1-yl-1,1-difluoroethyl)-3-propan-2-ylbenzene
SMILESCC(C)c1cccc(C(F)(F)CC2=CC=CCC2)c1
InChIInChI=1S/C17H20F2/c1-13(2)15-9-6-10-16(11-15)17(18,19)12-14-7-4-3-5-8-14/h3-4,6-7,9-11,13H,5,8,12H2,1-2H3
InChIKeyQCYNYYFGPKJUBF-UHFFFAOYSA-N
XLogP5.57
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500262.34
LogP ≤ 55.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Related Compounds

(Z)-1-cyclohexa-1,3-dien-1-yl-2-(3-propan-2-ylphenyl)ethene-1,2-dithiol
CID 153336613
1,1-difluoro-2-methyl-1-(3-propan-2-ylphenyl)propan-2-ol
CID 164919043
1-chloro-4-propan-2-ylbenzene;ethane;1-fluoro-3-propan-2-ylbenzene;1-propan-2-ylcyclohexa-1,3-diene
CID 164524633
2-amino-1-[3-(1,1-difluoro-3-methylbutyl)phenyl]ethanol
CID 116993040
1-cyclohexa-1,3-dien-1-ylpropan-2-ol
CID 14937169
1-[2,3-dimethyl-3-(3-propan-2-ylphenyl)butan-2-yl]-4-propan-2-ylbenzene
CID 56993717
(5S)-5-[hydroxy-bis(3-propan-2-ylphenyl)methyl]pyrrolidin-2-one
CID 24765128
1-(2-methyl-2-phenylpropyl)-3-propan-2-ylbenzene
CID 145484957
1-(4-methylpentyl)cyclohexa-1,3-diene
CID 19795456
1,1,1,4,4,5,5,6,6,7,7,8,8,9,9,9-hexadecafluoro-2-(3-propan-2-ylphenyl)nonan-2-ol
CID 162347393
[2-[difluoro-(3-propan-2-ylphenyl)methyl]-4,5-dimethylphenyl]methanol
CID 139592643
2-[3-(1,1-difluoro-2-methylpropyl)phenyl]butan-1-ol
CID 116992734

Frequently Asked Questions

What is the IUPAC name of 1-(2-cyclohexa-1,3-dien-1-yl-1,1-difluoroethyl)-3-propan-2-ylbenzene?
The IUPAC name of 1-(2-cyclohexa-1,3-dien-1-yl-1,1-difluoroethyl)-3-propan-2-ylbenzene (CID 167455911) is 1-(2-cyclohexa-1,3-dien-1-yl-1,1-difluoroethyl)-3-propan-2-ylbenzene.
What is the SMILES notation for 1-(2-cyclohexa-1,3-dien-1-yl-1,1-difluoroethyl)-3-propan-2-ylbenzene?
The canonical SMILES for 1-(2-cyclohexa-1,3-dien-1-yl-1,1-difluoroethyl)-3-propan-2-ylbenzene is CC(C)c1cccc(C(F)(F)CC2=CC=CCC2)c1.
What is the InChIKey of 1-(2-cyclohexa-1,3-dien-1-yl-1,1-difluoroethyl)-3-propan-2-ylbenzene?
The InChIKey is QCYNYYFGPKJUBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20F2/c1-13(2)15-9-6-10-16(11-15)17(18,19)12-14-7-4-3-5-8-14/h3-4,6-7,9-11,13H,5,8,12H2,1-2H3.
What are the key properties of 1-(2-cyclohexa-1,3-dien-1-yl-1,1-difluoroethyl)-3-propan-2-ylbenzene?
1-(2-cyclohexa-1,3-dien-1-yl-1,1-difluoroethyl)-3-propan-2-ylbenzene has a molecular weight of 262.34 g/mol, XLogP of 5.57, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-cyclohexa-1,3-dien-1-yl-1,1-difluoroethyl)-3-propan-2-ylbenzene is sourced from PubChem (CID 167455911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).