1,2-difluoro-4-[2-[2-fluoro-4-(3,3,5,5-tetradeuterio-4-propylcyclohexyl)phenyl]ethynyl]benzene

C23H23F3 — CID 58839853

IUPAC1,2-difluoro-4-[2-[2-fluoro-4-(3,3,5,5-tetradeuterio-4-propylcyclohexyl)phenyl]ethynyl]benzene
SMILES[2H]C1([2H])CC(c2ccc(C#Cc3ccc(F)c(F)c3)c(F)c2)CC([2H])([2H])C1CCC
InChIInChI=1S/C23H23F3/c1-2-3-16-4-8-18(9-5-16)20-12-11-19(22(25)15-20)10-6-17-7-13-21(24)23(26)14-17/h7,11-16,18H,2-5,8-9H2,1H3/i4D2,5D2
InChIKeyCVBFSURNFWISNG-CQOLUAMGSA-N
MW360.46 g/mol
LogP6.58
Rot. Bonds3

About 1,2-difluoro-4-[2-[2-fluoro-4-(3,3,5,5-tetradeuterio-4-propylcyclohexyl)phenyl]ethynyl]benzene

1,2-difluoro-4-[2-[2-fluoro-4-(3,3,5,5-tetradeuterio-4-propylcyclohexyl)phenyl]ethynyl]benzene (PubChem CID 58839853) has the molecular formula C23H23F3 and a molecular weight of 360.46 g/mol. Its IUPAC name is 1,2-difluoro-4-[2-[2-fluoro-4-(3,3,5,5-tetradeuterio-4-propylcyclohexyl)phenyl]ethynyl]benzene.

Molecular Properties

Compound Name1,2-difluoro-4-[2-[2-fluoro-4-(3,3,5,5-tetradeuterio-4-propylcyclohexyl)phenyl]ethynyl]benzene
PubChem CID58839853
Molecular FormulaC23H23F3
Molecular Weight360.46 g/mol
Exact Mass360.20
IUPAC Name1,2-difluoro-4-[2-[2-fluoro-4-(3,3,5,5-tetradeuterio-4-propylcyclohexyl)phenyl]ethynyl]benzene
SMILES[2H]C1([2H])CC(c2ccc(C#Cc3ccc(F)c(F)c3)c(F)c2)CC([2H])([2H])C1CCC
InChIInChI=1S/C23H23F3/c1-2-3-16-4-8-18(9-5-16)20-12-11-19(22(25)15-20)10-6-17-7-13-21(24)23(26)14-17/h7,11-16,18H,2-5,8-9H2,1H3/i4D2,5D2
InChIKeyCVBFSURNFWISNG-CQOLUAMGSA-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 ≤ 500360.46
LogP ≤ 56.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'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
2-fluoro-4-(4-propylcyclohexyl)-1-[2-(4-propylphenyl)ethynyl]benzene
CID 14365889
4-(4-ethylcyclohexyl)-1-[2-(4-ethylphenyl)ethynyl]-2-fluorobenzene
CID 14365891
1,2,3-trifluoro-5-[2-[4-(2,2,6-trideuterio-4-propylcyclohexyl)phenyl]ethynyl]benzene
CID 59967324
1,2-difluoro-4-[4-[(4-propylcyclohexyl)methyl]cyclohexyl]benzene
CID 20657061
1,2-difluoro-4-(3-propylcyclobutyl)benzene
CID 19387615
6-[2-[4-(4-butylcyclohexyl)-2-fluorophenyl]ethynyl]-1,2,3-trifluoronaphthalene
CID 139859513
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
2-[2-(4-chloro-3,5-difluorophenyl)ethynyl]-1-fluoro-6-(4-propylcyclohexyl)naphthalene
CID 139851021
4-[2-[4-(4-butylcyclohexyl)phenyl]ethynyl]-2-fluorobenzonitrile
CID 70382865
7-(3,4-difluorophenyl)-2-propylspiro[3.5]nonane
CID 19387617

Frequently Asked Questions

What is the IUPAC name of 1,2-difluoro-4-[2-[2-fluoro-4-(3,3,5,5-tetradeuterio-4-propylcyclohexyl)phenyl]ethynyl]benzene?
The IUPAC name of 1,2-difluoro-4-[2-[2-fluoro-4-(3,3,5,5-tetradeuterio-4-propylcyclohexyl)phenyl]ethynyl]benzene (CID 58839853) is 1,2-difluoro-4-[2-[2-fluoro-4-(3,3,5,5-tetradeuterio-4-propylcyclohexyl)phenyl]ethynyl]benzene.
What is the SMILES notation for 1,2-difluoro-4-[2-[2-fluoro-4-(3,3,5,5-tetradeuterio-4-propylcyclohexyl)phenyl]ethynyl]benzene?
The canonical SMILES for 1,2-difluoro-4-[2-[2-fluoro-4-(3,3,5,5-tetradeuterio-4-propylcyclohexyl)phenyl]ethynyl]benzene is [2H]C1([2H])CC(c2ccc(C#Cc3ccc(F)c(F)c3)c(F)c2)CC([2H])([2H])C1CCC.
What is the InChIKey of 1,2-difluoro-4-[2-[2-fluoro-4-(3,3,5,5-tetradeuterio-4-propylcyclohexyl)phenyl]ethynyl]benzene?
The InChIKey is CVBFSURNFWISNG-CQOLUAMGSA-N. The full InChI is InChI=1S/C23H23F3/c1-2-3-16-4-8-18(9-5-16)20-12-11-19(22(25)15-20)10-6-17-7-13-21(24)23(26)14-17/h7,11-16,18H,2-5,8-9H2,1H3/i4D2,5D2.
What are the key properties of 1,2-difluoro-4-[2-[2-fluoro-4-(3,3,5,5-tetradeuterio-4-propylcyclohexyl)phenyl]ethynyl]benzene?
1,2-difluoro-4-[2-[2-fluoro-4-(3,3,5,5-tetradeuterio-4-propylcyclohexyl)phenyl]ethynyl]benzene has a molecular weight of 360.46 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-difluoro-4-[2-[2-fluoro-4-(3,3,5,5-tetradeuterio-4-propylcyclohexyl)phenyl]ethynyl]benzene is sourced from PubChem (CID 58839853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).