1,2,3-trifluoro-5-[2-[4-(2,2,6-trideuterio-4-propylcyclohexyl)phenyl]ethynyl]benzene

C23H23F3 — CID 59967324

IUPAC1,2,3-trifluoro-5-[2-[4-(2,2,6-trideuterio-4-propylcyclohexyl)phenyl]ethynyl]benzene
SMILES[2H]C1CC(CCC)CC([2H])([2H])C1c1ccc(C#Cc2cc(F)c(F)c(F)c2)cc1
InChIInChI=1S/C23H23F3/c1-2-3-16-6-10-19(11-7-16)20-12-8-17(9-13-20)4-5-18-14-21(24)23(26)22(25)15-18/h8-9,12-16,19H,2-3,6-7,10-11H2,1H3/i10D,11D2
InChIKeyYYCNTUUQUSWFHS-RFZSEEEWSA-N
MW359.45 g/mol
LogP6.58
Rot. Bonds3

About 1,2,3-trifluoro-5-[2-[4-(2,2,6-trideuterio-4-propylcyclohexyl)phenyl]ethynyl]benzene

1,2,3-trifluoro-5-[2-[4-(2,2,6-trideuterio-4-propylcyclohexyl)phenyl]ethynyl]benzene (PubChem CID 59967324) has the molecular formula C23H23F3 and a molecular weight of 359.45 g/mol. Its IUPAC name is 1,2,3-trifluoro-5-[2-[4-(2,2,6-trideuterio-4-propylcyclohexyl)phenyl]ethynyl]benzene.

Molecular Properties

Compound Name1,2,3-trifluoro-5-[2-[4-(2,2,6-trideuterio-4-propylcyclohexyl)phenyl]ethynyl]benzene
PubChem CID59967324
Molecular FormulaC23H23F3
Molecular Weight359.45 g/mol
Exact Mass359.19
IUPAC Name1,2,3-trifluoro-5-[2-[4-(2,2,6-trideuterio-4-propylcyclohexyl)phenyl]ethynyl]benzene
SMILES[2H]C1CC(CCC)CC([2H])([2H])C1c1ccc(C#Cc2cc(F)c(F)c(F)c2)cc1
InChIInChI=1S/C23H23F3/c1-2-3-16-6-10-19(11-7-16)20-12-8-17(9-13-20)4-5-18-14-21(24)23(26)22(25)15-18/h8-9,12-16,19H,2-3,6-7,10-11H2,1H3/i10D,11D2
InChIKeyYYCNTUUQUSWFHS-RFZSEEEWSA-N
XLogP6.58
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500359.45
LogP ≤ 56.58
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-difluoro-4-[2-[4-[(4R,6R)-2,2,6-trideuterio-4-propylcyclohexyl]phenyl]ethynyl]benzene
CID 54185149
1,2-difluoro-4-[4-[(4R,6R)-2,2,6-trideuterio-4-propylcyclohexyl]phenyl]benzene
CID 54411513
1,2,3-trifluoro-5-[2-fluoro-4-(2,2,6-trideuterio-4-pentylcyclohexyl)phenyl]benzene
CID 58839945
1,2-difluoro-4-[2-[2-fluoro-4-(3,3,5,5-tetradeuterio-4-propylcyclohexyl)phenyl]ethynyl]benzene
CID 58839853
2-pentyl-6-[4-[2-(3,4,5-trifluorophenyl)ethynyl]phenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 22385306
2-fluoro-1-propoxy-4-[2-[4-(4-propylcyclohexyl)phenyl]ethynyl]benzene
CID 67864505
1-fluoro-2-isothiocyanato-3-methyl-5-[2-[4-(4-propylcyclohexyl)phenyl]ethynyl]benzene
CID 163272795
1,2-difluoro-4-[(4R,5R)-2,2,3,3,5,6-hexadeuterio-4-(4-propylcyclohexyl)cyclohexyl]benzene
CID 173275885
1,2-difluoro-4-[2-[4-[4-(4-pentylcyclohexyl)phenyl]phenyl]ethynyl]benzene
CID 22089477
1-(2-iodoethynyl)-4-(4-propylcyclohexyl)benzene
CID 22123958
1-iodo-4-[(4R,6R)-2,2,6-trideuterio-4-pentylcyclohexyl]benzene
CID 54568264
1-fluoro-2-methyl-6-[2-[4-(4-propylcyclohexyl)phenyl]ethynyl]naphthalene
CID 139875825

Frequently Asked Questions

What is the IUPAC name of 1,2,3-trifluoro-5-[2-[4-(2,2,6-trideuterio-4-propylcyclohexyl)phenyl]ethynyl]benzene?
The IUPAC name of 1,2,3-trifluoro-5-[2-[4-(2,2,6-trideuterio-4-propylcyclohexyl)phenyl]ethynyl]benzene (CID 59967324) is 1,2,3-trifluoro-5-[2-[4-(2,2,6-trideuterio-4-propylcyclohexyl)phenyl]ethynyl]benzene.
What is the SMILES notation for 1,2,3-trifluoro-5-[2-[4-(2,2,6-trideuterio-4-propylcyclohexyl)phenyl]ethynyl]benzene?
The canonical SMILES for 1,2,3-trifluoro-5-[2-[4-(2,2,6-trideuterio-4-propylcyclohexyl)phenyl]ethynyl]benzene is [2H]C1CC(CCC)CC([2H])([2H])C1c1ccc(C#Cc2cc(F)c(F)c(F)c2)cc1.
What is the InChIKey of 1,2,3-trifluoro-5-[2-[4-(2,2,6-trideuterio-4-propylcyclohexyl)phenyl]ethynyl]benzene?
The InChIKey is YYCNTUUQUSWFHS-RFZSEEEWSA-N. The full InChI is InChI=1S/C23H23F3/c1-2-3-16-6-10-19(11-7-16)20-12-8-17(9-13-20)4-5-18-14-21(24)23(26)22(25)15-18/h8-9,12-16,19H,2-3,6-7,10-11H2,1H3/i10D,11D2.
What are the key properties of 1,2,3-trifluoro-5-[2-[4-(2,2,6-trideuterio-4-propylcyclohexyl)phenyl]ethynyl]benzene?
1,2,3-trifluoro-5-[2-[4-(2,2,6-trideuterio-4-propylcyclohexyl)phenyl]ethynyl]benzene has a molecular weight of 359.45 g/mol, XLogP of 6.58, 3 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-(2,2,6-trideuterio-4-propylcyclohexyl)phenyl]ethynyl]benzene is sourced from PubChem (CID 59967324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).