5-[2-(4-butyl-2-fluorophenyl)ethynyl]-1,3-difluoro-2-(trifluoromethyl)benzene

C19H14F6 — CID 144975580

IUPAC5-[2-(4-butyl-2-fluorophenyl)ethynyl]-1,3-difluoro-2-(trifluoromethyl)benzene
SMILESCCCCc1ccc(C#Cc2cc(F)c(C(F)(F)F)c(F)c2)c(F)c1
InChIInChI=1S/C19H14F6/c1-2-3-4-12-5-7-14(15(20)9-12)8-6-13-10-16(21)18(17(22)11-13)19(23,24)25/h5,7,9-11H,2-4H2,1H3
InChIKeyLHYOQLSJGJMYGK-UHFFFAOYSA-N
MW356.31 g/mol
LogP5.87
Rot. Bonds3

About 5-[2-(4-butyl-2-fluorophenyl)ethynyl]-1,3-difluoro-2-(trifluoromethyl)benzene

5-[2-(4-butyl-2-fluorophenyl)ethynyl]-1,3-difluoro-2-(trifluoromethyl)benzene (PubChem CID 144975580) has the molecular formula C19H14F6 and a molecular weight of 356.31 g/mol. Its IUPAC name is 5-[2-(4-butyl-2-fluorophenyl)ethynyl]-1,3-difluoro-2-(trifluoromethyl)benzene.

Molecular Properties

Compound Name5-[2-(4-butyl-2-fluorophenyl)ethynyl]-1,3-difluoro-2-(trifluoromethyl)benzene
PubChem CID144975580
Molecular FormulaC19H14F6
Molecular Weight356.31 g/mol
Exact Mass356.10
IUPAC Name5-[2-(4-butyl-2-fluorophenyl)ethynyl]-1,3-difluoro-2-(trifluoromethyl)benzene
SMILESCCCCc1ccc(C#Cc2cc(F)c(C(F)(F)F)c(F)c2)c(F)c1
InChIInChI=1S/C19H14F6/c1-2-3-4-12-5-7-14(15(20)9-12)8-6-13-10-16(21)18(17(22)11-13)19(23,24)25/h5,7,9-11H,2-4H2,1H3
InChIKeyLHYOQLSJGJMYGK-UHFFFAOYSA-N
XLogP5.87
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500356.31
LogP ≤ 55.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

1,3-difluoro-5-[2-[2-fluoro-4-(4-pentylphenyl)phenyl]ethynyl]-2-(trifluoromethyl)benzene
CID 144975667
1-chloro-5-[[2,6-difluoro-4-[2-[2-fluoro-4-[2-(2-fluoro-4-pentylphenyl)ethynyl]phenyl]ethynyl]phenyl]-difluoromethoxy]-3-fluoro-2-(trifluoromethyl)benzene
CID 129036890
1-butyl-4-[2-[4-[2-(4-butyl-2-fluorophenyl)ethynyl]phenyl]ethynyl]-2-fluorobenzene
CID 22112522
2-[2-[3,5-difluoro-4-(trifluoromethyl)phenyl]ethynyl]-1-fluoro-6-[2-(4-heptylphenyl)ethyl]naphthalene
CID 139851602
2-[2-[3,5-difluoro-4-(trifluoromethyl)phenyl]ethynyl]-1-fluoro-6-[2-(4-hexylphenyl)ethyl]naphthalene
CID 139851403
2-[[4-[2-[3,5-difluoro-4-(trifluoromethyl)phenyl]ethynyl]-3-fluorophenoxy]-difluoromethyl]-1,3-difluoro-5-(4-pentylphenyl)benzene
CID 129036736
2-[2-[4-[2-[4-[[3,5-difluoro-4-(trifluoromethyl)phenoxy]-difluoromethyl]-3,5-difluorophenyl]ethynyl]-3-fluorophenyl]ethynyl]-1,3-difluoro-5-pentylbenzene
CID 129036965
3-[4-[2-(4-butyl-2-fluorophenyl)ethynyl]-2-fluorophenyl]prop-2-ynenitrile
CID 175386316
2-fluoro-1,4-bis[2-(4-heptylphenyl)ethynyl]benzene
CID 18959969
2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-1,3-difluoro-5-[2-(2-fluoro-4-pentylphenyl)ethynyl]benzene
CID 129036603
5-[2-(4-butoxy-2-fluorophenyl)ethynyl]-2-[[4-[2-[3,5-difluoro-4-(trifluoromethyl)phenyl]ethynyl]-3-fluorophenoxy]-difluoromethyl]-1,3-difluorobenzene
CID 129036823
1-[2-(4-butylphenyl)ethynyl]-2-fluoro-4-[2-(3-fluoro-4-methylphenyl)ethynyl]benzene
CID 22112213

Frequently Asked Questions

What is the IUPAC name of 5-[2-(4-butyl-2-fluorophenyl)ethynyl]-1,3-difluoro-2-(trifluoromethyl)benzene?
The IUPAC name of 5-[2-(4-butyl-2-fluorophenyl)ethynyl]-1,3-difluoro-2-(trifluoromethyl)benzene (CID 144975580) is 5-[2-(4-butyl-2-fluorophenyl)ethynyl]-1,3-difluoro-2-(trifluoromethyl)benzene.
What is the SMILES notation for 5-[2-(4-butyl-2-fluorophenyl)ethynyl]-1,3-difluoro-2-(trifluoromethyl)benzene?
The canonical SMILES for 5-[2-(4-butyl-2-fluorophenyl)ethynyl]-1,3-difluoro-2-(trifluoromethyl)benzene is CCCCc1ccc(C#Cc2cc(F)c(C(F)(F)F)c(F)c2)c(F)c1.
What is the InChIKey of 5-[2-(4-butyl-2-fluorophenyl)ethynyl]-1,3-difluoro-2-(trifluoromethyl)benzene?
The InChIKey is LHYOQLSJGJMYGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14F6/c1-2-3-4-12-5-7-14(15(20)9-12)8-6-13-10-16(21)18(17(22)11-13)19(23,24)25/h5,7,9-11H,2-4H2,1H3.
What are the key properties of 5-[2-(4-butyl-2-fluorophenyl)ethynyl]-1,3-difluoro-2-(trifluoromethyl)benzene?
5-[2-(4-butyl-2-fluorophenyl)ethynyl]-1,3-difluoro-2-(trifluoromethyl)benzene has a molecular weight of 356.31 g/mol, XLogP of 5.87, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(4-butyl-2-fluorophenyl)ethynyl]-1,3-difluoro-2-(trifluoromethyl)benzene is sourced from PubChem (CID 144975580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).