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

C27H24ClF3 — CID 139851021

IUPAC2-[2-(4-chloro-3,5-difluorophenyl)ethynyl]-1-fluoro-6-(4-propylcyclohexyl)naphthalene
SMILESCCCC1CCC(c2ccc3c(F)c(C#Cc4cc(F)c(Cl)c(F)c4)ccc3c2)CC1
InChIInChI=1S/C27H24ClF3/c1-2-3-17-4-7-19(8-5-17)21-12-13-23-22(16-21)11-10-20(27(23)31)9-6-18-14-24(29)26(28)25(30)15-18/h10-17,19H,2-5,7-8H2,1H3
InChIKeySYFOFNCNXOXNAQ-UHFFFAOYSA-N
MW440.94 g/mol
LogP8.38
Rot. Bonds3

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

2-[2-(4-chloro-3,5-difluorophenyl)ethynyl]-1-fluoro-6-(4-propylcyclohexyl)naphthalene (PubChem CID 139851021) has the molecular formula C27H24ClF3 and a molecular weight of 440.94 g/mol. Its IUPAC name is 2-[2-(4-chloro-3,5-difluorophenyl)ethynyl]-1-fluoro-6-(4-propylcyclohexyl)naphthalene.

Molecular Properties

Compound Name2-[2-(4-chloro-3,5-difluorophenyl)ethynyl]-1-fluoro-6-(4-propylcyclohexyl)naphthalene
PubChem CID139851021
Molecular FormulaC27H24ClF3
Molecular Weight440.94 g/mol
Exact Mass440.15
IUPAC Name2-[2-(4-chloro-3,5-difluorophenyl)ethynyl]-1-fluoro-6-(4-propylcyclohexyl)naphthalene
SMILESCCCC1CCC(c2ccc3c(F)c(C#Cc4cc(F)c(Cl)c(F)c4)ccc3c2)CC1
InChIInChI=1S/C27H24ClF3/c1-2-3-17-4-7-19(8-5-17)21-12-13-23-22(16-21)11-10-20(27(23)31)9-6-18-14-24(29)26(28)25(30)15-18/h10-17,19H,2-5,7-8H2,1H3
InChIKeySYFOFNCNXOXNAQ-UHFFFAOYSA-N
XLogP8.38
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.94
LogP ≤ 58.38
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

2-[2-(4-chloro-3-fluorophenyl)ethynyl]-6-(4-ethylcyclohexyl)-1-fluoronaphthalene
CID 139851363
4-[2-[6-(4-ethylcyclohexyl)-1-fluoronaphthalen-2-yl]ethynyl]-2,6-difluorobenzonitrile
CID 139850984
2-[2-[4-(difluoromethoxy)-3,5-difluorophenyl]ethynyl]-1-fluoro-6-(4-hexylcyclohexyl)naphthalene
CID 139851594
1-fluoro-2-[2-[3-fluoro-4-(trifluoromethyl)phenyl]ethynyl]-6-(4-hexylcyclohexyl)naphthalene
CID 139851371
2-[2-(4-butylphenyl)ethynyl]-1-fluoro-6-(4-hexylcyclohexyl)naphthalene
CID 139877114
1-fluoro-6-(4-heptylcyclohexyl)-2-[2-[4-(trifluoromethyl)phenyl]ethynyl]naphthalene
CID 139851400
6-(4-ethylcyclohexyl)-1-fluoro-2-[2-[4-(trifluoromethoxy)phenyl]ethynyl]naphthalene
CID 139851303
2-[2-(4-chloro-3,5-difluorophenyl)ethynyl]-1-fluoro-6-propylnaphthalene
CID 139851265
2-[2-[4-(difluoromethoxy)-3-fluorophenyl]ethynyl]-6-(4-ethylcyclohexyl)-1-fluoronaphthalene
CID 139851428
1-fluoro-2-methyl-6-[2-[4-(4-propylcyclohexyl)phenyl]ethynyl]naphthalene
CID 139875825
4-[2-[6-(4-but-3-enylcyclohexyl)-1-fluoronaphthalen-2-yl]ethynyl]-2-fluorobenzonitrile
CID 139851298
1-fluoro-2-[2-[4-(4-hexylcyclohexyl)phenyl]ethynyl]-6-propylnaphthalene
CID 139877385

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-chloro-3,5-difluorophenyl)ethynyl]-1-fluoro-6-(4-propylcyclohexyl)naphthalene?
The IUPAC name of 2-[2-(4-chloro-3,5-difluorophenyl)ethynyl]-1-fluoro-6-(4-propylcyclohexyl)naphthalene (CID 139851021) is 2-[2-(4-chloro-3,5-difluorophenyl)ethynyl]-1-fluoro-6-(4-propylcyclohexyl)naphthalene.
What is the SMILES notation for 2-[2-(4-chloro-3,5-difluorophenyl)ethynyl]-1-fluoro-6-(4-propylcyclohexyl)naphthalene?
The canonical SMILES for 2-[2-(4-chloro-3,5-difluorophenyl)ethynyl]-1-fluoro-6-(4-propylcyclohexyl)naphthalene is CCCC1CCC(c2ccc3c(F)c(C#Cc4cc(F)c(Cl)c(F)c4)ccc3c2)CC1.
What is the InChIKey of 2-[2-(4-chloro-3,5-difluorophenyl)ethynyl]-1-fluoro-6-(4-propylcyclohexyl)naphthalene?
The InChIKey is SYFOFNCNXOXNAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24ClF3/c1-2-3-17-4-7-19(8-5-17)21-12-13-23-22(16-21)11-10-20(27(23)31)9-6-18-14-24(29)26(28)25(30)15-18/h10-17,19H,2-5,7-8H2,1H3.
What are the key properties of 2-[2-(4-chloro-3,5-difluorophenyl)ethynyl]-1-fluoro-6-(4-propylcyclohexyl)naphthalene?
2-[2-(4-chloro-3,5-difluorophenyl)ethynyl]-1-fluoro-6-(4-propylcyclohexyl)naphthalene has a molecular weight of 440.94 g/mol, XLogP of 8.38, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-chloro-3,5-difluorophenyl)ethynyl]-1-fluoro-6-(4-propylcyclohexyl)naphthalene is sourced from PubChem (CID 139851021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).