methane;1,2,3-trifluoro-5-[2-[2-fluoro-4-(4-methylphenyl)phenyl]ethynyl]benzene

C22H16F4 — CID 157198263

IUPACmethane;1,2,3-trifluoro-5-[2-[2-fluoro-4-(4-methylphenyl)phenyl]ethynyl]benzene
SMILESC.Cc1ccc(-c2ccc(C#Cc3cc(F)c(F)c(F)c3)c(F)c2)cc1
InChIInChI=1S/C21H12F4.CH4/c1-13-2-5-15(6-3-13)17-9-8-16(18(22)12-17)7-4-14-10-19(23)21(25)20(24)11-14;/h2-3,5-6,8-12H,1H3;1H4
InChIKeyAQMPWJPOCMWCAW-UHFFFAOYSA-N
MW356.36 g/mol
LogP6.25
Rot. Bonds1

About methane;1,2,3-trifluoro-5-[2-[2-fluoro-4-(4-methylphenyl)phenyl]ethynyl]benzene

methane;1,2,3-trifluoro-5-[2-[2-fluoro-4-(4-methylphenyl)phenyl]ethynyl]benzene (PubChem CID 157198263) has the molecular formula C22H16F4 and a molecular weight of 356.36 g/mol. Its IUPAC name is methane;1,2,3-trifluoro-5-[2-[2-fluoro-4-(4-methylphenyl)phenyl]ethynyl]benzene.

Molecular Properties

Compound Namemethane;1,2,3-trifluoro-5-[2-[2-fluoro-4-(4-methylphenyl)phenyl]ethynyl]benzene
PubChem CID157198263
Molecular FormulaC22H16F4
Molecular Weight356.36 g/mol
Exact Mass356.12
IUPAC Namemethane;1,2,3-trifluoro-5-[2-[2-fluoro-4-(4-methylphenyl)phenyl]ethynyl]benzene
SMILESC.Cc1ccc(-c2ccc(C#Cc3cc(F)c(F)c(F)c3)c(F)c2)cc1
InChIInChI=1S/C21H12F4.CH4/c1-13-2-5-15(6-3-13)17-9-8-16(18(22)12-17)7-4-14-10-19(23)21(25)20(24)11-14;/h2-3,5-6,8-12H,1H3;1H4
InChIKeyAQMPWJPOCMWCAW-UHFFFAOYSA-N
XLogP6.25
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500356.36
LogP ≤ 56.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

1,2,3-trifluoro-6-[2-[2-fluoro-4-(4-methylphenyl)phenyl]ethynyl]naphthalene
CID 139846553
1-fluoro-2-[2-[2-fluoro-4-(4-methylphenyl)phenyl]ethynyl]-3-methyl-5-(4-methylphenyl)benzene
CID 134376452
2-fluoro-4-(4-methylphenyl)-1-(3,3,3-trifluoroprop-1-ynyl)benzene
CID 143727078
6-[2,6-difluoro-4-[2-(2-fluoro-4-methylphenyl)ethynyl]phenyl]-1,2,3-trifluoronaphthalene
CID 139846720
1,3-difluoro-5-[2-[2-fluoro-4-(4-methylphenyl)phenyl]ethynyl]-2-methylbenzene;1,3-difluoro-2-methyl-5-[2-[4-(4-methylphenyl)phenyl]ethenyl]benzene;1,3-difluoro-2-methyl-5-[2-[4-(4-methylphenyl)phenyl]ethynyl]benzene;2-fluoro-4-methyl-1-[4-[2-(4-methylphenyl)ethynyl]phenyl]benzene
CID 159569443
5-[2-(2-fluoro-4-methylphenyl)ethynyl]-1,2,3-trimethylbenzene
CID 20683361
1,2,3,8-tetrafluoro-6-[2-[2-fluoro-4-(4-propylphenyl)phenyl]ethynyl]naphthalene
CID 139846928
1,2,3-trifluoro-5-[2-[4-(2-fluoro-4-methylphenyl)phenyl]ethynyl]benzene
CID 22886253
2,3-difluoro-1-methyl-4-[2-[4-(4-methylphenyl)phenyl]ethynyl]benzene
CID 69096697
2-fluoro-1-methyl-4-[4-[2-(4-methylphenyl)ethynyl]phenyl]benzene
CID 20683308
1-[2-(4-bromophenyl)ethynyl]-2-fluoro-4-methylbenzene
CID 22922848
1-[2-(2-fluoro-4-methylphenyl)ethynyl]-2,5-dimethyl-4-[2-(4-methylphenyl)ethynyl]benzene
CID 21359625

Frequently Asked Questions

What is the IUPAC name of methane;1,2,3-trifluoro-5-[2-[2-fluoro-4-(4-methylphenyl)phenyl]ethynyl]benzene?
The IUPAC name of methane;1,2,3-trifluoro-5-[2-[2-fluoro-4-(4-methylphenyl)phenyl]ethynyl]benzene (CID 157198263) is methane;1,2,3-trifluoro-5-[2-[2-fluoro-4-(4-methylphenyl)phenyl]ethynyl]benzene.
What is the SMILES notation for methane;1,2,3-trifluoro-5-[2-[2-fluoro-4-(4-methylphenyl)phenyl]ethynyl]benzene?
The canonical SMILES for methane;1,2,3-trifluoro-5-[2-[2-fluoro-4-(4-methylphenyl)phenyl]ethynyl]benzene is C.Cc1ccc(-c2ccc(C#Cc3cc(F)c(F)c(F)c3)c(F)c2)cc1.
What is the InChIKey of methane;1,2,3-trifluoro-5-[2-[2-fluoro-4-(4-methylphenyl)phenyl]ethynyl]benzene?
The InChIKey is AQMPWJPOCMWCAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H12F4.CH4/c1-13-2-5-15(6-3-13)17-9-8-16(18(22)12-17)7-4-14-10-19(23)21(25)20(24)11-14;/h2-3,5-6,8-12H,1H3;1H4.
What are the key properties of methane;1,2,3-trifluoro-5-[2-[2-fluoro-4-(4-methylphenyl)phenyl]ethynyl]benzene?
methane;1,2,3-trifluoro-5-[2-[2-fluoro-4-(4-methylphenyl)phenyl]ethynyl]benzene has a molecular weight of 356.36 g/mol, XLogP of 6.25, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for methane;1,2,3-trifluoro-5-[2-[2-fluoro-4-(4-methylphenyl)phenyl]ethynyl]benzene is sourced from PubChem (CID 157198263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).