6-[2-(2,3-difluorophenyl)ethynyl]-5-fluoro-2-(4-propylcyclohexyl)-1,2,3,4-tetrahydronaphthalene

C27H29F3 — CID 139853435

IUPAC6-[2-(2,3-difluorophenyl)ethynyl]-5-fluoro-2-(4-propylcyclohexyl)-1,2,3,4-tetrahydronaphthalene
SMILESCCCC1CCC(C2CCc3c(ccc(C#Cc4cccc(F)c4F)c3F)C2)CC1
InChIInChI=1S/C27H29F3/c1-2-4-18-7-9-19(10-8-18)22-15-16-24-23(17-22)14-13-21(26(24)29)12-11-20-5-3-6-25(28)27(20)30/h3,5-6,13-14,18-19,22H,2,4,7-10,15-17H2,1H3
InChIKeyAFTZZCJNWXQOCL-UHFFFAOYSA-N
MW410.52 g/mol
LogP7.22
Rot. Bonds3

About 6-[2-(2,3-difluorophenyl)ethynyl]-5-fluoro-2-(4-propylcyclohexyl)-1,2,3,4-tetrahydronaphthalene

6-[2-(2,3-difluorophenyl)ethynyl]-5-fluoro-2-(4-propylcyclohexyl)-1,2,3,4-tetrahydronaphthalene (PubChem CID 139853435) has the molecular formula C27H29F3 and a molecular weight of 410.52 g/mol. Its IUPAC name is 6-[2-(2,3-difluorophenyl)ethynyl]-5-fluoro-2-(4-propylcyclohexyl)-1,2,3,4-tetrahydronaphthalene.

Molecular Properties

Compound Name6-[2-(2,3-difluorophenyl)ethynyl]-5-fluoro-2-(4-propylcyclohexyl)-1,2,3,4-tetrahydronaphthalene
PubChem CID139853435
Molecular FormulaC27H29F3
Molecular Weight410.52 g/mol
Exact Mass410.22
IUPAC Name6-[2-(2,3-difluorophenyl)ethynyl]-5-fluoro-2-(4-propylcyclohexyl)-1,2,3,4-tetrahydronaphthalene
SMILESCCCC1CCC(C2CCc3c(ccc(C#Cc4cccc(F)c4F)c3F)C2)CC1
InChIInChI=1S/C27H29F3/c1-2-4-18-7-9-19(10-8-18)22-15-16-24-23(17-22)14-13-21(26(24)29)12-11-20-5-3-6-25(28)27(20)30/h3,5-6,13-14,18-19,22H,2,4,7-10,15-17H2,1H3
InChIKeyAFTZZCJNWXQOCL-UHFFFAOYSA-N
XLogP7.22
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.52
LogP ≤ 57.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 6-[2-(2,3-difluorophenyl)ethynyl]-5-fluoro-2-(4-propylcyclohexyl)-1,2,3,4-tetrahydronaphthalene with MolForge

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Related Compounds

6-(4-chlorophenyl)-5-fluoro-2-(4-propylcyclohexyl)-1,2,3,4-tetrahydronaphthalene
CID 58840200
5,6-difluoro-2-[4-[2-(4-methylcyclohexyl)ethyl]cyclohexyl]-1,2,3,4-tetrahydronaphthalene
CID 122609107
6-[2-[3,5-difluoro-4-(trifluoromethyl)phenyl]ethynyl]-5-fluoro-2-propyl-1,2,3,4-tetrahydronaphthalene
CID 58840169
6-[2-(2,3-difluorophenyl)ethynyl]-5-fluoro-2-(4-pentylphenyl)-1,2,3,4-tetrahydronaphthalene
CID 139852272
6-[2-(4-chloro-3-fluorophenyl)ethynyl]-5-fluoro-2-propyl-1,2,3,4-tetrahydronaphthalene
CID 58840135
2-(4-butylcyclohexyl)-6-(3,4-difluorophenyl)-5-fluoro-1,2,3,4-tetrahydronaphthalene
CID 139852117
5-fluoro-6-(4-fluorophenyl)-2-(4-pentylcyclohexyl)-1,2,3,4-tetrahydronaphthalene
CID 139853005
1-fluoro-6-[4-(4-propylcyclohexyl)phenyl]-5,6,7,8-tetrahydronaphthalene-2-carbonitrile
CID 139848414
2-(4-ethylcyclohexyl)-5-fluoro-6-(3,4,5-trifluorophenyl)-1,2,3,4-tetrahydronaphthalene
CID 58840084
4-[6-(4-butylcyclohexyl)-5,6,7,8-tetrahydronaphthalen-2-yl]-2-fluorobenzonitrile
CID 139853417
5,6-difluoro-2-[6-(4-methylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-1,2,3,4-tetrahydronaphthalene
CID 139869718
1-fluoro-6-[4-[(E)-prop-1-enyl]cyclohexyl]-5,6,7,8-tetrahydronaphthalene-2-carbonitrile
CID 58840095

Frequently Asked Questions

What is the IUPAC name of 6-[2-(2,3-difluorophenyl)ethynyl]-5-fluoro-2-(4-propylcyclohexyl)-1,2,3,4-tetrahydronaphthalene?
The IUPAC name of 6-[2-(2,3-difluorophenyl)ethynyl]-5-fluoro-2-(4-propylcyclohexyl)-1,2,3,4-tetrahydronaphthalene (CID 139853435) is 6-[2-(2,3-difluorophenyl)ethynyl]-5-fluoro-2-(4-propylcyclohexyl)-1,2,3,4-tetrahydronaphthalene.
What is the SMILES notation for 6-[2-(2,3-difluorophenyl)ethynyl]-5-fluoro-2-(4-propylcyclohexyl)-1,2,3,4-tetrahydronaphthalene?
The canonical SMILES for 6-[2-(2,3-difluorophenyl)ethynyl]-5-fluoro-2-(4-propylcyclohexyl)-1,2,3,4-tetrahydronaphthalene is CCCC1CCC(C2CCc3c(ccc(C#Cc4cccc(F)c4F)c3F)C2)CC1.
What is the InChIKey of 6-[2-(2,3-difluorophenyl)ethynyl]-5-fluoro-2-(4-propylcyclohexyl)-1,2,3,4-tetrahydronaphthalene?
The InChIKey is AFTZZCJNWXQOCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29F3/c1-2-4-18-7-9-19(10-8-18)22-15-16-24-23(17-22)14-13-21(26(24)29)12-11-20-5-3-6-25(28)27(20)30/h3,5-6,13-14,18-19,22H,2,4,7-10,15-17H2,1H3.
What are the key properties of 6-[2-(2,3-difluorophenyl)ethynyl]-5-fluoro-2-(4-propylcyclohexyl)-1,2,3,4-tetrahydronaphthalene?
6-[2-(2,3-difluorophenyl)ethynyl]-5-fluoro-2-(4-propylcyclohexyl)-1,2,3,4-tetrahydronaphthalene has a molecular weight of 410.52 g/mol, XLogP of 7.22, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-(2,3-difluorophenyl)ethynyl]-5-fluoro-2-(4-propylcyclohexyl)-1,2,3,4-tetrahydronaphthalene is sourced from PubChem (CID 139853435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).