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

C21H18F4 — CID 162303349

IUPAC1,2,3-trifluoro-5-[2-[4-(2-fluoro-4-methylcyclohexyl)phenyl]ethynyl]benzene
SMILESCC1CCC(c2ccc(C#Cc3cc(F)c(F)c(F)c3)cc2)C(F)C1
InChIInChI=1S/C21H18F4/c1-13-2-9-17(18(22)10-13)16-7-5-14(6-8-16)3-4-15-11-19(23)21(25)20(24)12-15/h5-8,11-13,17-18H,2,9-10H2,1H3
InChIKeyCJCMJZIJPCFRBS-UHFFFAOYSA-N
MW346.37 g/mol
LogP5.75
Rot. Bonds1

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

1,2,3-trifluoro-5-[2-[4-(2-fluoro-4-methylcyclohexyl)phenyl]ethynyl]benzene (PubChem CID 162303349) has the molecular formula C21H18F4 and a molecular weight of 346.37 g/mol. Its IUPAC name is 1,2,3-trifluoro-5-[2-[4-(2-fluoro-4-methylcyclohexyl)phenyl]ethynyl]benzene.

Molecular Properties

Compound Name1,2,3-trifluoro-5-[2-[4-(2-fluoro-4-methylcyclohexyl)phenyl]ethynyl]benzene
PubChem CID162303349
Molecular FormulaC21H18F4
Molecular Weight346.37 g/mol
Exact Mass346.13
IUPAC Name1,2,3-trifluoro-5-[2-[4-(2-fluoro-4-methylcyclohexyl)phenyl]ethynyl]benzene
SMILESCC1CCC(c2ccc(C#Cc3cc(F)c(F)c(F)c3)cc2)C(F)C1
InChIInChI=1S/C21H18F4/c1-13-2-9-17(18(22)10-13)16-7-5-14(6-8-16)3-4-15-11-19(23)21(25)20(24)12-15/h5-8,11-13,17-18H,2,9-10H2,1H3
InChIKeyCJCMJZIJPCFRBS-UHFFFAOYSA-N
XLogP5.75
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500346.37
LogP ≤ 55.75
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-5-[2-fluoro-4-(4-methylcyclohexyl)cyclohexyl]benzene
CID 163858188
1,2,3-trifluoro-5-[2-fluoro-4-(4-methylphenyl)cyclohexyl]benzene
CID 143091545
[2,6-difluoro-4-[2-[4-(4-methylcyclohexyl)phenyl]ethynyl]phenyl] thiocyanate
CID 146262167
2-pentyl-6-[4-[2-(3,4,5-trifluorophenyl)ethynyl]phenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 22385306
1,2,3-trifluoro-5-[2-[4-(2,2,6-trideuterio-4-propylcyclohexyl)phenyl]ethynyl]benzene
CID 59967324
(2R,4aR,8aR)-2-[3-fluoro-4-[2-(4-methylphenyl)ethynyl]phenyl]-6-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 20809824
1-[(4S)-2-fluoro-4-(4-methylcyclohexyl)cyclohexyl]-4-methylbenzene
CID 137384106
1,2,3-trimethyl-5-[2-[4-(2-methylcyclopropyl)phenyl]ethynyl]benzene
CID 21359657
1-chloro-4-(4-ethyl-2-fluorocyclohexyl)benzene
CID 57222573
1,2-dimethyl-4-[2-[4-(2-methylcyclopropyl)phenyl]ethynyl]benzene
CID 21359701
1,3-difluoro-5-(4-methylcyclohexyl)-2-[2-(4-methylphenyl)ethynyl]benzene
CID 20683257
1-[4-[3-fluoro-4-(4-methylphenyl)cyclohexyl]phenyl]-4-methylcycloheptane
CID 167263673

Frequently Asked Questions

What is the IUPAC name of 1,2,3-trifluoro-5-[2-[4-(2-fluoro-4-methylcyclohexyl)phenyl]ethynyl]benzene?
The IUPAC name of 1,2,3-trifluoro-5-[2-[4-(2-fluoro-4-methylcyclohexyl)phenyl]ethynyl]benzene (CID 162303349) is 1,2,3-trifluoro-5-[2-[4-(2-fluoro-4-methylcyclohexyl)phenyl]ethynyl]benzene.
What is the SMILES notation for 1,2,3-trifluoro-5-[2-[4-(2-fluoro-4-methylcyclohexyl)phenyl]ethynyl]benzene?
The canonical SMILES for 1,2,3-trifluoro-5-[2-[4-(2-fluoro-4-methylcyclohexyl)phenyl]ethynyl]benzene is CC1CCC(c2ccc(C#Cc3cc(F)c(F)c(F)c3)cc2)C(F)C1.
What is the InChIKey of 1,2,3-trifluoro-5-[2-[4-(2-fluoro-4-methylcyclohexyl)phenyl]ethynyl]benzene?
The InChIKey is CJCMJZIJPCFRBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F4/c1-13-2-9-17(18(22)10-13)16-7-5-14(6-8-16)3-4-15-11-19(23)21(25)20(24)12-15/h5-8,11-13,17-18H,2,9-10H2,1H3.
What are the key properties of 1,2,3-trifluoro-5-[2-[4-(2-fluoro-4-methylcyclohexyl)phenyl]ethynyl]benzene?
1,2,3-trifluoro-5-[2-[4-(2-fluoro-4-methylcyclohexyl)phenyl]ethynyl]benzene has a molecular weight of 346.37 g/mol, XLogP of 5.75, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,3-trifluoro-5-[2-[4-(2-fluoro-4-methylcyclohexyl)phenyl]ethynyl]benzene is sourced from PubChem (CID 162303349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).