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

C17H18F4O — CID 67799085

IUPAC1-[4-butyl-4-(trifluoromethoxy)cyclohexa-2,5-dien-1-yl]-2-fluorobenzene
SMILESCCCCC1(OC(F)(F)F)C=CC(c2ccccc2F)C=C1
InChIInChI=1S/C17H18F4O/c1-2-3-10-16(22-17(19,20)21)11-8-13(9-12-16)14-6-4-5-7-15(14)18/h4-9,11-13H,2-3,10H2,1H3
InChIKeyJPXHPZRFMXUIQN-UHFFFAOYSA-N
MW314.32 g/mol
LogP5.50
Rot. Bonds5

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

1-[4-butyl-4-(trifluoromethoxy)cyclohexa-2,5-dien-1-yl]-2-fluorobenzene (PubChem CID 67799085) has the molecular formula C17H18F4O and a molecular weight of 314.32 g/mol. Its IUPAC name is 1-[4-butyl-4-(trifluoromethoxy)cyclohexa-2,5-dien-1-yl]-2-fluorobenzene.

Molecular Properties

Compound Name1-[4-butyl-4-(trifluoromethoxy)cyclohexa-2,5-dien-1-yl]-2-fluorobenzene
PubChem CID67799085
Molecular FormulaC17H18F4O
Molecular Weight314.32 g/mol
Exact Mass314.13
IUPAC Name1-[4-butyl-4-(trifluoromethoxy)cyclohexa-2,5-dien-1-yl]-2-fluorobenzene
SMILESCCCCC1(OC(F)(F)F)C=CC(c2ccccc2F)C=C1
InChIInChI=1S/C17H18F4O/c1-2-3-10-16(22-17(19,20)21)11-8-13(9-12-16)14-6-4-5-7-15(14)18/h4-9,11-13H,2-3,10H2,1H3
InChIKeyJPXHPZRFMXUIQN-UHFFFAOYSA-N
XLogP5.50
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500314.32
LogP ≤ 55.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-[4-decyl-4-(trifluoromethoxy)cyclohexa-2,5-dien-1-yl]-2-fluorobenzene
CID 67799009
1-fluoro-2-[4-propoxy-4-(trifluoromethoxy)cyclohexa-2,5-dien-1-yl]benzene
CID 67798417
1-[4-butyl-4-(trifluoromethoxy)cyclohexa-1,5-dien-1-yl]-2-fluorobenzene
CID 67799089
1,2-difluoro-3-[4-[2-(4-heptylphenyl)ethyl]-4-pentylcyclohexa-2,5-dien-1-yl]benzene
CID 19767210
1-(4-phenyl-1-propylcyclohexa-2,5-dien-1-yl)-4-(trifluoromethoxy)benzene
CID 67763524
3-butyl-3-(difluoromethyl)-6-phenylcyclohexa-1,4-diene
CID 23205703
4-(1-butyl-4-phenylcyclohexa-2,4-dien-1-yl)-2-fluoro-1-(trifluoromethoxy)benzene
CID 174275169
1-(3-butoxypropyl)-3-[2-(2-fluorophenyl)cyclopropyl]-2-methylguanidine
CID 111238889
3-ethyl-3-methoxy-6-phenylcyclohexa-1,4-diene
CID 173009151
2-(2-fluorophenyl)-6-(4-pentylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 139837197
methoxymethyl 4-(2-fluorophenyl)-2,6-dimethyl-5-propyl-1,4-dihydropyridine-3-carboxylate
CID 21364284
9,9-dibutyl-10H-acridine
CID 22754314

Frequently Asked Questions

What is the IUPAC name of 1-[4-butyl-4-(trifluoromethoxy)cyclohexa-2,5-dien-1-yl]-2-fluorobenzene?
The IUPAC name of 1-[4-butyl-4-(trifluoromethoxy)cyclohexa-2,5-dien-1-yl]-2-fluorobenzene (CID 67799085) is 1-[4-butyl-4-(trifluoromethoxy)cyclohexa-2,5-dien-1-yl]-2-fluorobenzene.
What is the SMILES notation for 1-[4-butyl-4-(trifluoromethoxy)cyclohexa-2,5-dien-1-yl]-2-fluorobenzene?
The canonical SMILES for 1-[4-butyl-4-(trifluoromethoxy)cyclohexa-2,5-dien-1-yl]-2-fluorobenzene is CCCCC1(OC(F)(F)F)C=CC(c2ccccc2F)C=C1.
What is the InChIKey of 1-[4-butyl-4-(trifluoromethoxy)cyclohexa-2,5-dien-1-yl]-2-fluorobenzene?
The InChIKey is JPXHPZRFMXUIQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18F4O/c1-2-3-10-16(22-17(19,20)21)11-8-13(9-12-16)14-6-4-5-7-15(14)18/h4-9,11-13H,2-3,10H2,1H3.
What are the key properties of 1-[4-butyl-4-(trifluoromethoxy)cyclohexa-2,5-dien-1-yl]-2-fluorobenzene?
1-[4-butyl-4-(trifluoromethoxy)cyclohexa-2,5-dien-1-yl]-2-fluorobenzene has a molecular weight of 314.32 g/mol, XLogP of 5.50, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-butyl-4-(trifluoromethoxy)cyclohexa-2,5-dien-1-yl]-2-fluorobenzene is sourced from PubChem (CID 67799085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).