2-[2-[4-(3,4-difluorophenyl)-2-fluorophenyl]ethynyl]-5-methylthiophene

C19H11F3S — CID 142413524

IUPAC2-[2-[4-(3,4-difluorophenyl)-2-fluorophenyl]ethynyl]-5-methylthiophene
SMILESCc1ccc(C#Cc2ccc(-c3ccc(F)c(F)c3)cc2F)s1
InChIInChI=1S/C19H11F3S/c1-12-2-7-16(23-12)8-5-13-3-4-14(10-18(13)21)15-6-9-17(20)19(22)11-15/h2-4,6-7,9-11H,1H3
InChIKeyRCRCUKKHDKPMLS-UHFFFAOYSA-N
MW328.36 g/mol
LogP5.54
Rot. Bonds1

About 2-[2-[4-(3,4-difluorophenyl)-2-fluorophenyl]ethynyl]-5-methylthiophene

2-[2-[4-(3,4-difluorophenyl)-2-fluorophenyl]ethynyl]-5-methylthiophene (PubChem CID 142413524) has the molecular formula C19H11F3S and a molecular weight of 328.36 g/mol. Its IUPAC name is 2-[2-[4-(3,4-difluorophenyl)-2-fluorophenyl]ethynyl]-5-methylthiophene.

Molecular Properties

Compound Name2-[2-[4-(3,4-difluorophenyl)-2-fluorophenyl]ethynyl]-5-methylthiophene
PubChem CID142413524
Molecular FormulaC19H11F3S
Molecular Weight328.36 g/mol
Exact Mass328.05
IUPAC Name2-[2-[4-(3,4-difluorophenyl)-2-fluorophenyl]ethynyl]-5-methylthiophene
SMILESCc1ccc(C#Cc2ccc(-c3ccc(F)c(F)c3)cc2F)s1
InChIInChI=1S/C19H11F3S/c1-12-2-7-16(23-12)8-5-13-3-4-14(10-18(13)21)15-6-9-17(20)19(22)11-15/h2-4,6-7,9-11H,1H3
InChIKeyRCRCUKKHDKPMLS-UHFFFAOYSA-N
XLogP5.54
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500328.36
LogP ≤ 55.54
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-[2-[4-(3,4-difluorophenyl)-2-fluorophenyl]ethynyl]-5-methyl-1,3-thiazole
CID 142413525
6,7,18-trifluoro-17-[2-(5-methylthiophen-2-yl)ethynyl]-12-thiapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaene
CID 145268315
3,5-difluoro-4-[2-(5-methylthiophen-2-yl)ethynyl]aniline
CID 178054513
4-[4-(3,4-difluorophenyl)-2-fluorophenyl]-2-methylbut-3-yn-2-ol
CID 135307691
1-fluoro-2-[2-[2-fluoro-4-(4-methylphenyl)phenyl]ethynyl]-3-methyl-5-(4-methylphenyl)benzene
CID 134376452
1-[2-(4-butyl-2-methylphenyl)ethynyl]-4-(3,4-difluorophenyl)-2-fluorobenzene;ethane
CID 142320887
methane;1,2,3-trifluoro-5-[2-[2-fluoro-4-(4-methylphenyl)phenyl]ethynyl]benzene
CID 157198263
2-methyl-5-[2-[6-[2-(5-methylthiophen-2-yl)ethynyl]naphthalen-2-yl]ethynyl]thiophene
CID 58131936
2-fluoro-4-(4-methylphenyl)-1-(3,3,3-trifluoroprop-1-ynyl)benzene
CID 143727078
2-bromo-5-butyl-1,3,4-thiadiazole;2-butyl-5-[2-[4-(3,4-difluorophenyl)-2-fluorophenyl]ethynyl]-1,3,4-thiadiazole;4-(3,4-difluorophenyl)-1-ethynyl-2-fluorobenzene
CID 158406360
1-bromo-2-methyl-4-propylbenzene;1,2-difluoro-4-[3-fluoro-4-[2-(2-methyl-4-propylphenyl)ethynyl]phenyl]benzene;2-[4-(3,4-difluorophenyl)-2-fluorophenyl]ethynyl-tri(propan-2-yl)silane
CID 160899368
1,2,3-trifluoro-6-[2-[2-fluoro-4-(4-methylphenyl)phenyl]ethynyl]naphthalene
CID 139846553

Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-(3,4-difluorophenyl)-2-fluorophenyl]ethynyl]-5-methylthiophene?
The IUPAC name of 2-[2-[4-(3,4-difluorophenyl)-2-fluorophenyl]ethynyl]-5-methylthiophene (CID 142413524) is 2-[2-[4-(3,4-difluorophenyl)-2-fluorophenyl]ethynyl]-5-methylthiophene.
What is the SMILES notation for 2-[2-[4-(3,4-difluorophenyl)-2-fluorophenyl]ethynyl]-5-methylthiophene?
The canonical SMILES for 2-[2-[4-(3,4-difluorophenyl)-2-fluorophenyl]ethynyl]-5-methylthiophene is Cc1ccc(C#Cc2ccc(-c3ccc(F)c(F)c3)cc2F)s1.
What is the InChIKey of 2-[2-[4-(3,4-difluorophenyl)-2-fluorophenyl]ethynyl]-5-methylthiophene?
The InChIKey is RCRCUKKHDKPMLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H11F3S/c1-12-2-7-16(23-12)8-5-13-3-4-14(10-18(13)21)15-6-9-17(20)19(22)11-15/h2-4,6-7,9-11H,1H3.
What are the key properties of 2-[2-[4-(3,4-difluorophenyl)-2-fluorophenyl]ethynyl]-5-methylthiophene?
2-[2-[4-(3,4-difluorophenyl)-2-fluorophenyl]ethynyl]-5-methylthiophene has a molecular weight of 328.36 g/mol, XLogP of 5.54, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-(3,4-difluorophenyl)-2-fluorophenyl]ethynyl]-5-methylthiophene is sourced from PubChem (CID 142413524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).