2-fluoro-1-[2-[3-fluoro-4-(1,1,2,3,3,3-hexafluoropropoxy)phenyl]ethynyl]-4-propylbenzene

C20H14F8O — CID 22080321

IUPAC2-fluoro-1-[2-[3-fluoro-4-(1,1,2,3,3,3-hexafluoropropoxy)phenyl]ethynyl]-4-propylbenzene
SMILESCCCc1ccc(C#Cc2ccc(OC(F)(F)C(F)C(F)(F)F)c(F)c2)c(F)c1
InChIInChI=1S/C20H14F8O/c1-2-3-12-4-7-14(15(21)10-12)8-5-13-6-9-17(16(22)11-13)29-20(27,28)18(23)19(24,25)26/h4,6-7,9-11,18H,2-3H2,1H3
InChIKeyMDPRBBVTSUGEIK-UHFFFAOYSA-N
MW422.32 g/mol
LogP6.19
Rot. Bonds5

About 2-fluoro-1-[2-[3-fluoro-4-(1,1,2,3,3,3-hexafluoropropoxy)phenyl]ethynyl]-4-propylbenzene

2-fluoro-1-[2-[3-fluoro-4-(1,1,2,3,3,3-hexafluoropropoxy)phenyl]ethynyl]-4-propylbenzene (PubChem CID 22080321) has the molecular formula C20H14F8O and a molecular weight of 422.32 g/mol. Its IUPAC name is 2-fluoro-1-[2-[3-fluoro-4-(1,1,2,3,3,3-hexafluoropropoxy)phenyl]ethynyl]-4-propylbenzene.

Molecular Properties

Compound Name2-fluoro-1-[2-[3-fluoro-4-(1,1,2,3,3,3-hexafluoropropoxy)phenyl]ethynyl]-4-propylbenzene
PubChem CID22080321
Molecular FormulaC20H14F8O
Molecular Weight422.32 g/mol
Exact Mass422.09
IUPAC Name2-fluoro-1-[2-[3-fluoro-4-(1,1,2,3,3,3-hexafluoropropoxy)phenyl]ethynyl]-4-propylbenzene
SMILESCCCc1ccc(C#Cc2ccc(OC(F)(F)C(F)C(F)(F)F)c(F)c2)c(F)c1
InChIInChI=1S/C20H14F8O/c1-2-3-12-4-7-14(15(21)10-12)8-5-13-6-9-17(16(22)11-13)29-20(27,28)18(23)19(24,25)26/h4,6-7,9-11,18H,2-3H2,1H3
InChIKeyMDPRBBVTSUGEIK-UHFFFAOYSA-N
XLogP6.19
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.32
LogP ≤ 56.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-fluoro-1-[2-[4-(4-methylphenyl)phenyl]ethynyl]-4-propylbenzene
CID 163541849
2,3-difluoro-6-[2-(2-fluoro-4-propylphenyl)ethynyl]naphthalene
CID 139846949
2-fluoro-1-[2-(3-fluoro-4-methylphenyl)ethynyl]-4-[2-(4-propylphenyl)ethynyl]benzene
CID 22112209
4-[2-[2-fluoro-4-[2-(4-propylphenyl)ethynyl]phenyl]ethynyl]benzonitrile
CID 54294239
2,3-difluoro-6-[2-fluoro-4-[2-(2-fluoro-4-propylphenyl)ethynyl]phenyl]naphthalene
CID 139846966
3-[4-[2-(4-butyl-2-fluorophenyl)ethynyl]-2-fluorophenyl]prop-2-ynenitrile
CID 175386316
5-[[4-[2-[4-[2-(4-butyl-2-fluorophenyl)ethynyl]-2-fluorophenyl]ethynyl]-2-fluorophenyl]-difluoromethoxy]-1,2,3-trifluorobenzene
CID 129037507
2-fluoro-1,4-bis[2-(3-fluoro-4-propylphenyl)ethynyl]benzene
CID 22112477
5-[2-(4-butyl-2-fluorophenyl)ethynyl]-1,3-difluoro-2-(trifluoromethyl)benzene
CID 144975580
2-[2-(4-ethyl-3,5-difluorophenyl)ethynyl]-1,3-difluoro-5-[2-(2-fluoro-4-propylphenyl)ethynyl]benzene
CID 139757194
1-butyl-4-[2-[4-[2-(4-butyl-2-fluorophenyl)ethynyl]phenyl]ethynyl]-2-fluorobenzene
CID 22112522
2-[2-(4-ethoxy-3,5-difluorophenyl)ethynyl]-1,3-difluoro-5-[2-(2-fluoro-4-propylphenyl)ethynyl]benzene
CID 139757212

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-1-[2-[3-fluoro-4-(1,1,2,3,3,3-hexafluoropropoxy)phenyl]ethynyl]-4-propylbenzene?
The IUPAC name of 2-fluoro-1-[2-[3-fluoro-4-(1,1,2,3,3,3-hexafluoropropoxy)phenyl]ethynyl]-4-propylbenzene (CID 22080321) is 2-fluoro-1-[2-[3-fluoro-4-(1,1,2,3,3,3-hexafluoropropoxy)phenyl]ethynyl]-4-propylbenzene.
What is the SMILES notation for 2-fluoro-1-[2-[3-fluoro-4-(1,1,2,3,3,3-hexafluoropropoxy)phenyl]ethynyl]-4-propylbenzene?
The canonical SMILES for 2-fluoro-1-[2-[3-fluoro-4-(1,1,2,3,3,3-hexafluoropropoxy)phenyl]ethynyl]-4-propylbenzene is CCCc1ccc(C#Cc2ccc(OC(F)(F)C(F)C(F)(F)F)c(F)c2)c(F)c1.
What is the InChIKey of 2-fluoro-1-[2-[3-fluoro-4-(1,1,2,3,3,3-hexafluoropropoxy)phenyl]ethynyl]-4-propylbenzene?
The InChIKey is MDPRBBVTSUGEIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14F8O/c1-2-3-12-4-7-14(15(21)10-12)8-5-13-6-9-17(16(22)11-13)29-20(27,28)18(23)19(24,25)26/h4,6-7,9-11,18H,2-3H2,1H3.
What are the key properties of 2-fluoro-1-[2-[3-fluoro-4-(1,1,2,3,3,3-hexafluoropropoxy)phenyl]ethynyl]-4-propylbenzene?
2-fluoro-1-[2-[3-fluoro-4-(1,1,2,3,3,3-hexafluoropropoxy)phenyl]ethynyl]-4-propylbenzene has a molecular weight of 422.32 g/mol, XLogP of 6.19, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-1-[2-[3-fluoro-4-(1,1,2,3,3,3-hexafluoropropoxy)phenyl]ethynyl]-4-propylbenzene is sourced from PubChem (CID 22080321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).