1,2-difluoro-4-[2-[4-[(4R,6R)-2,2,6-trideuterio-4-propylcyclohexyl]phenyl]ethynyl]benzene

C23H24F2 — CID 54185149

IUPAC1,2-difluoro-4-[2-[4-[(4R,6R)-2,2,6-trideuterio-4-propylcyclohexyl]phenyl]ethynyl]benzene
SMILES[2H][C@@H]1C[C@@H](CCC)CC([2H])([2H])C1c1ccc(C#Cc2ccc(F)c(F)c2)cc1
InChIInChI=1S/C23H24F2/c1-2-3-17-6-11-20(12-7-17)21-13-8-18(9-14-21)4-5-19-10-15-22(24)23(25)16-19/h8-10,13-17,20H,2-3,6-7,11-12H2,1H3/t17-,20?/i11D,12D2/t11-,17-,20?/m1/s1
InChIKeyPEOWZOPAGXRWRE-DNTVGXGVSA-N
MW341.46 g/mol
LogP6.44
Rot. Bonds3

About 1,2-difluoro-4-[2-[4-[(4R,6R)-2,2,6-trideuterio-4-propylcyclohexyl]phenyl]ethynyl]benzene

1,2-difluoro-4-[2-[4-[(4R,6R)-2,2,6-trideuterio-4-propylcyclohexyl]phenyl]ethynyl]benzene (PubChem CID 54185149) has the molecular formula C23H24F2 and a molecular weight of 341.46 g/mol. Its IUPAC name is 1,2-difluoro-4-[2-[4-[(4R,6R)-2,2,6-trideuterio-4-propylcyclohexyl]phenyl]ethynyl]benzene.

Molecular Properties

Compound Name1,2-difluoro-4-[2-[4-[(4R,6R)-2,2,6-trideuterio-4-propylcyclohexyl]phenyl]ethynyl]benzene
PubChem CID54185149
Molecular FormulaC23H24F2
Molecular Weight341.46 g/mol
Exact Mass341.20
IUPAC Name1,2-difluoro-4-[2-[4-[(4R,6R)-2,2,6-trideuterio-4-propylcyclohexyl]phenyl]ethynyl]benzene
SMILES[2H][C@@H]1C[C@@H](CCC)CC([2H])([2H])C1c1ccc(C#Cc2ccc(F)c(F)c2)cc1
InChIInChI=1S/C23H24F2/c1-2-3-17-6-11-20(12-7-17)21-13-8-18(9-14-21)4-5-19-10-15-22(24)23(25)16-19/h8-10,13-17,20H,2-3,6-7,11-12H2,1H3/t17-,20?/i11D,12D2/t11-,17-,20?/m1/s1
InChIKeyPEOWZOPAGXRWRE-DNTVGXGVSA-N
XLogP6.44
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500341.46
LogP ≤ 56.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 1,2-difluoro-4-[2-[4-[(4R,6R)-2,2,6-trideuterio-4-propylcyclohexyl]phenyl]ethynyl]benzene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1,2,3-trifluoro-5-[2-[4-(2,2,6-trideuterio-4-propylcyclohexyl)phenyl]ethynyl]benzene
CID 59967324
1,2-difluoro-4-[4-[(4R,6R)-2,2,6-trideuterio-4-propylcyclohexyl]phenyl]benzene
CID 54411513
1,2-difluoro-4-[2-[2-fluoro-4-(3,3,5,5-tetradeuterio-4-propylcyclohexyl)phenyl]ethynyl]benzene
CID 58839853
1,2-difluoro-4-[2-[4-[4-(4-pentylcyclohexyl)phenyl]phenyl]ethynyl]benzene
CID 22089477
1,2-difluoro-4-[(4R,5R)-2,2,3,3,5,6-hexadeuterio-4-(4-propylcyclohexyl)cyclohexyl]benzene
CID 173275885
2-fluoro-1-propoxy-4-[2-[4-(4-propylcyclohexyl)phenyl]ethynyl]benzene
CID 67864505
1-(2-iodoethynyl)-4-(4-propylcyclohexyl)benzene
CID 22123958
1-iodo-4-[(4R,6R)-2,2,6-trideuterio-4-pentylcyclohexyl]benzene
CID 54568264
1,2-difluoro-4-[2-[4-(4-prop-2-enylcyclohexyl)phenyl]ethynyl]benzene
CID 70386944
1-fluoro-2-isothiocyanato-3-methyl-5-[2-[4-(4-propylcyclohexyl)phenyl]ethynyl]benzene
CID 163272795
2,6-difluoro-4-[4-[2-[4-(4-propylcyclohexyl)phenyl]ethynyl]phenyl]benzonitrile
CID 102416028
4-[2-[4-(4-butylcyclohexyl)phenyl]ethynyl]-2-fluorobenzonitrile
CID 70382865

Frequently Asked Questions

What is the IUPAC name of 1,2-difluoro-4-[2-[4-[(4R,6R)-2,2,6-trideuterio-4-propylcyclohexyl]phenyl]ethynyl]benzene?
The IUPAC name of 1,2-difluoro-4-[2-[4-[(4R,6R)-2,2,6-trideuterio-4-propylcyclohexyl]phenyl]ethynyl]benzene (CID 54185149) is 1,2-difluoro-4-[2-[4-[(4R,6R)-2,2,6-trideuterio-4-propylcyclohexyl]phenyl]ethynyl]benzene.
What is the SMILES notation for 1,2-difluoro-4-[2-[4-[(4R,6R)-2,2,6-trideuterio-4-propylcyclohexyl]phenyl]ethynyl]benzene?
The canonical SMILES for 1,2-difluoro-4-[2-[4-[(4R,6R)-2,2,6-trideuterio-4-propylcyclohexyl]phenyl]ethynyl]benzene is [2H][C@@H]1C[C@@H](CCC)CC([2H])([2H])C1c1ccc(C#Cc2ccc(F)c(F)c2)cc1.
What is the InChIKey of 1,2-difluoro-4-[2-[4-[(4R,6R)-2,2,6-trideuterio-4-propylcyclohexyl]phenyl]ethynyl]benzene?
The InChIKey is PEOWZOPAGXRWRE-DNTVGXGVSA-N. The full InChI is InChI=1S/C23H24F2/c1-2-3-17-6-11-20(12-7-17)21-13-8-18(9-14-21)4-5-19-10-15-22(24)23(25)16-19/h8-10,13-17,20H,2-3,6-7,11-12H2,1H3/t17-,20?/i11D,12D2/t11-,17-,20?/m1/s1.
What are the key properties of 1,2-difluoro-4-[2-[4-[(4R,6R)-2,2,6-trideuterio-4-propylcyclohexyl]phenyl]ethynyl]benzene?
1,2-difluoro-4-[2-[4-[(4R,6R)-2,2,6-trideuterio-4-propylcyclohexyl]phenyl]ethynyl]benzene has a molecular weight of 341.46 g/mol, XLogP of 6.44, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-difluoro-4-[2-[4-[(4R,6R)-2,2,6-trideuterio-4-propylcyclohexyl]phenyl]ethynyl]benzene is sourced from PubChem (CID 54185149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).