4-[4-[2-[4-(butoxymethyl)-2,6-difluorophenyl]ethynyl]-2-fluorophenyl]-2,3,6-trifluorobenzonitrile

C26H17F6NO — CID 175567270

IUPAC4-[4-[2-[4-(butoxymethyl)-2,6-difluorophenyl]ethynyl]-2-fluorophenyl]-2,3,6-trifluorobenzonitrile
SMILESCCCCOCc1cc(F)c(C#Cc2ccc(-c3cc(F)c(C#N)c(F)c3F)c(F)c2)c(F)c1
InChIInChI=1S/C26H17F6NO/c1-2-3-8-34-14-16-10-22(28)18(23(29)11-16)7-5-15-4-6-17(21(27)9-15)19-12-24(30)20(13-33)26(32)25(19)31/h4,6,9-12H,2-3,8,14H2,1H3
InChIKeyYZWIAPLEXUGZMC-UHFFFAOYSA-N
MW473.42 g/mol
LogP6.78
Rot. Bonds6

About 4-[4-[2-[4-(butoxymethyl)-2,6-difluorophenyl]ethynyl]-2-fluorophenyl]-2,3,6-trifluorobenzonitrile

4-[4-[2-[4-(butoxymethyl)-2,6-difluorophenyl]ethynyl]-2-fluorophenyl]-2,3,6-trifluorobenzonitrile (PubChem CID 175567270) has the molecular formula C26H17F6NO and a molecular weight of 473.42 g/mol. Its IUPAC name is 4-[4-[2-[4-(butoxymethyl)-2,6-difluorophenyl]ethynyl]-2-fluorophenyl]-2,3,6-trifluorobenzonitrile.

Molecular Properties

Compound Name4-[4-[2-[4-(butoxymethyl)-2,6-difluorophenyl]ethynyl]-2-fluorophenyl]-2,3,6-trifluorobenzonitrile
PubChem CID175567270
Molecular FormulaC26H17F6NO
Molecular Weight473.42 g/mol
Exact Mass473.12
IUPAC Name4-[4-[2-[4-(butoxymethyl)-2,6-difluorophenyl]ethynyl]-2-fluorophenyl]-2,3,6-trifluorobenzonitrile
SMILESCCCCOCc1cc(F)c(C#Cc2ccc(-c3cc(F)c(C#N)c(F)c3F)c(F)c2)c(F)c1
InChIInChI=1S/C26H17F6NO/c1-2-3-8-34-14-16-10-22(28)18(23(29)11-16)7-5-15-4-6-17(21(27)9-15)19-12-24(30)20(13-33)26(32)25(19)31/h4,6,9-12H,2-3,8,14H2,1H3
InChIKeyYZWIAPLEXUGZMC-UHFFFAOYSA-N
XLogP6.78
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.42
LogP ≤ 56.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[2-[4-(butoxymethyl)-2,6-difluorophenyl]ethynyl]-2-fluorophenyl]-2,3,6-trifluorobenzonitrile?
The IUPAC name of 4-[4-[2-[4-(butoxymethyl)-2,6-difluorophenyl]ethynyl]-2-fluorophenyl]-2,3,6-trifluorobenzonitrile (CID 175567270) is 4-[4-[2-[4-(butoxymethyl)-2,6-difluorophenyl]ethynyl]-2-fluorophenyl]-2,3,6-trifluorobenzonitrile.
What is the SMILES notation for 4-[4-[2-[4-(butoxymethyl)-2,6-difluorophenyl]ethynyl]-2-fluorophenyl]-2,3,6-trifluorobenzonitrile?
The canonical SMILES for 4-[4-[2-[4-(butoxymethyl)-2,6-difluorophenyl]ethynyl]-2-fluorophenyl]-2,3,6-trifluorobenzonitrile is CCCCOCc1cc(F)c(C#Cc2ccc(-c3cc(F)c(C#N)c(F)c3F)c(F)c2)c(F)c1.
What is the InChIKey of 4-[4-[2-[4-(butoxymethyl)-2,6-difluorophenyl]ethynyl]-2-fluorophenyl]-2,3,6-trifluorobenzonitrile?
The InChIKey is YZWIAPLEXUGZMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H17F6NO/c1-2-3-8-34-14-16-10-22(28)18(23(29)11-16)7-5-15-4-6-17(21(27)9-15)19-12-24(30)20(13-33)26(32)25(19)31/h4,6,9-12H,2-3,8,14H2,1H3.
What are the key properties of 4-[4-[2-[4-(butoxymethyl)-2,6-difluorophenyl]ethynyl]-2-fluorophenyl]-2,3,6-trifluorobenzonitrile?
4-[4-[2-[4-(butoxymethyl)-2,6-difluorophenyl]ethynyl]-2-fluorophenyl]-2,3,6-trifluorobenzonitrile has a molecular weight of 473.42 g/mol, XLogP of 6.78, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[2-[4-(butoxymethyl)-2,6-difluorophenyl]ethynyl]-2-fluorophenyl]-2,3,6-trifluorobenzonitrile is sourced from PubChem (CID 175567270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).