1-[4-decyl-4-(trifluoromethoxy)cyclohexa-2,5-dien-1-yl]-2-fluorobenzene

C23H30F4O — CID 67799009

IUPAC1-[4-decyl-4-(trifluoromethoxy)cyclohexa-2,5-dien-1-yl]-2-fluorobenzene
SMILESCCCCCCCCCCC1(OC(F)(F)F)C=CC(c2ccccc2F)C=C1
InChIInChI=1S/C23H30F4O/c1-2-3-4-5-6-7-8-11-16-22(28-23(25,26)27)17-14-19(15-18-22)20-12-9-10-13-21(20)24/h9-10,12-15,17-19H,2-8,11,16H2,1H3
InChIKeyNRUHPLFVUYUKCK-UHFFFAOYSA-N
MW398.48 g/mol
LogP7.84
Rot. Bonds11

About 1-[4-decyl-4-(trifluoromethoxy)cyclohexa-2,5-dien-1-yl]-2-fluorobenzene

1-[4-decyl-4-(trifluoromethoxy)cyclohexa-2,5-dien-1-yl]-2-fluorobenzene (PubChem CID 67799009) has the molecular formula C23H30F4O and a molecular weight of 398.48 g/mol. Its IUPAC name is 1-[4-decyl-4-(trifluoromethoxy)cyclohexa-2,5-dien-1-yl]-2-fluorobenzene.

Molecular Properties

Compound Name1-[4-decyl-4-(trifluoromethoxy)cyclohexa-2,5-dien-1-yl]-2-fluorobenzene
PubChem CID67799009
Molecular FormulaC23H30F4O
Molecular Weight398.48 g/mol
Exact Mass398.22
IUPAC Name1-[4-decyl-4-(trifluoromethoxy)cyclohexa-2,5-dien-1-yl]-2-fluorobenzene
SMILESCCCCCCCCCCC1(OC(F)(F)F)C=CC(c2ccccc2F)C=C1
InChIInChI=1S/C23H30F4O/c1-2-3-4-5-6-7-8-11-16-22(28-23(25,26)27)17-14-19(15-18-22)20-12-9-10-13-21(20)24/h9-10,12-15,17-19H,2-8,11,16H2,1H3
InChIKeyNRUHPLFVUYUKCK-UHFFFAOYSA-N
XLogP7.84
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.48
LogP ≤ 57.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

1-[4-butyl-4-(trifluoromethoxy)cyclohexa-2,5-dien-1-yl]-2-fluorobenzene
CID 67799085
1-fluoro-2-[4-propoxy-4-(trifluoromethoxy)cyclohexa-2,5-dien-1-yl]benzene
CID 67798417
1,2-difluoro-3-[4-[2-(4-heptylphenyl)ethyl]-4-pentylcyclohexa-2,5-dien-1-yl]benzene
CID 19767210
1-[4-butyl-4-(trifluoromethoxy)cyclohexa-1,5-dien-1-yl]-2-fluorobenzene
CID 67799089
3-decyl-3-(2-fluorophenyl)azetidine
CID 79459999
3-(3,3-difluoroprop-2-enyl)-3-heptyl-6-phenylcyclohexa-1,4-diene
CID 70397011
5-bromo-1,6-difluoro-2-(2-fluorophenyl)-5-heptylcyclohexa-1,3-diene
CID 70189476
(1R,8S)-1-dodecyl-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6,9-tetraene
CID 102580917
1-(4-phenyl-1-propylcyclohexa-2,5-dien-1-yl)-4-(trifluoromethoxy)benzene
CID 67763524
1-fluoro-2-heptylbenzene
CID 20721019
N-[(1R)-1-(2-fluorophenyl)ethyl]heptan-1-amine
CID 81380794
1-fluoro-2-(2-methyloctan-2-yl)benzene
CID 155122993

Frequently Asked Questions

What is the IUPAC name of 1-[4-decyl-4-(trifluoromethoxy)cyclohexa-2,5-dien-1-yl]-2-fluorobenzene?
The IUPAC name of 1-[4-decyl-4-(trifluoromethoxy)cyclohexa-2,5-dien-1-yl]-2-fluorobenzene (CID 67799009) is 1-[4-decyl-4-(trifluoromethoxy)cyclohexa-2,5-dien-1-yl]-2-fluorobenzene.
What is the SMILES notation for 1-[4-decyl-4-(trifluoromethoxy)cyclohexa-2,5-dien-1-yl]-2-fluorobenzene?
The canonical SMILES for 1-[4-decyl-4-(trifluoromethoxy)cyclohexa-2,5-dien-1-yl]-2-fluorobenzene is CCCCCCCCCCC1(OC(F)(F)F)C=CC(c2ccccc2F)C=C1.
What is the InChIKey of 1-[4-decyl-4-(trifluoromethoxy)cyclohexa-2,5-dien-1-yl]-2-fluorobenzene?
The InChIKey is NRUHPLFVUYUKCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30F4O/c1-2-3-4-5-6-7-8-11-16-22(28-23(25,26)27)17-14-19(15-18-22)20-12-9-10-13-21(20)24/h9-10,12-15,17-19H,2-8,11,16H2,1H3.
What are the key properties of 1-[4-decyl-4-(trifluoromethoxy)cyclohexa-2,5-dien-1-yl]-2-fluorobenzene?
1-[4-decyl-4-(trifluoromethoxy)cyclohexa-2,5-dien-1-yl]-2-fluorobenzene has a molecular weight of 398.48 g/mol, XLogP of 7.84, 11 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-decyl-4-(trifluoromethoxy)cyclohexa-2,5-dien-1-yl]-2-fluorobenzene is sourced from PubChem (CID 67799009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).