2-[2-(4-chloro-3-fluorophenyl)ethynyl]-6-ethyl-1-fluoronaphthalene

C20H13ClF2 — CID 139851509

IUPAC2-[2-(4-chloro-3-fluorophenyl)ethynyl]-6-ethyl-1-fluoronaphthalene
SMILESCCc1ccc2c(F)c(C#Cc3ccc(Cl)c(F)c3)ccc2c1
InChIInChI=1S/C20H13ClF2/c1-2-13-4-9-17-16(11-13)8-7-15(20(17)23)6-3-14-5-10-18(21)19(22)12-14/h4-5,7-12H,2H2,1H3
InChIKeyOCPBJDMWDMNWRC-UHFFFAOYSA-N
MW326.77 g/mol
LogP5.73
Rot. Bonds1

About 2-[2-(4-chloro-3-fluorophenyl)ethynyl]-6-ethyl-1-fluoronaphthalene

2-[2-(4-chloro-3-fluorophenyl)ethynyl]-6-ethyl-1-fluoronaphthalene (PubChem CID 139851509) has the molecular formula C20H13ClF2 and a molecular weight of 326.77 g/mol. Its IUPAC name is 2-[2-(4-chloro-3-fluorophenyl)ethynyl]-6-ethyl-1-fluoronaphthalene.

Molecular Properties

Compound Name2-[2-(4-chloro-3-fluorophenyl)ethynyl]-6-ethyl-1-fluoronaphthalene
PubChem CID139851509
Molecular FormulaC20H13ClF2
Molecular Weight326.77 g/mol
Exact Mass326.07
IUPAC Name2-[2-(4-chloro-3-fluorophenyl)ethynyl]-6-ethyl-1-fluoronaphthalene
SMILESCCc1ccc2c(F)c(C#Cc3ccc(Cl)c(F)c3)ccc2c1
InChIInChI=1S/C20H13ClF2/c1-2-13-4-9-17-16(11-13)8-7-15(20(17)23)6-3-14-5-10-18(21)19(22)12-14/h4-5,7-12H,2H2,1H3
InChIKeyOCPBJDMWDMNWRC-UHFFFAOYSA-N
XLogP5.73
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500326.77
LogP ≤ 55.73
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

4-[2-(6-ethyl-1-fluoronaphthalen-2-yl)ethynyl]-2-fluorobenzonitrile
CID 139851411
6-ethyl-1-fluoro-2-[2-(4-methylphenyl)ethynyl]naphthalene
CID 139875710
2-[2-(4-chloro-3-fluorophenyl)ethynyl]-6-[2-(4-ethylcyclohexyl)ethyl]-1-fluoronaphthalene
CID 139850950
6-[2-(4-ethylphenyl)ethynyl]-1-fluoro-2-[2-(3,4,5-trifluorophenyl)ethynyl]naphthalene
CID 139850630
4-[2-(6-ethyl-1-fluoronaphthalen-2-yl)ethynyl]-2,6-difluorobenzonitrile
CID 139851320
2-[2-(4-chloro-3-fluorophenyl)ethynyl]-1-fluoro-6-[2-(4-heptylcyclohexyl)ethyl]naphthalene
CID 139851301
2-[2-(4-chloro-3-fluorophenyl)ethynyl]-6-(4-ethylcyclohexyl)-1-fluoronaphthalene
CID 139851363
6-ethyl-1-fluoro-2-[2-[4-[2-(4-pentylphenyl)ethynyl]phenyl]ethynyl]naphthalene
CID 139877504
2-[2-(4-chloro-3,5-difluorophenyl)ethynyl]-1-fluoro-6-propylnaphthalene
CID 139851265
2-ethyl-7-[2-(3,4,5-trifluorophenyl)ethynyl]phenanthrene
CID 139883471
6-[2-[4-[2-(4-ethyl-2-fluorophenyl)ethynyl]phenyl]ethynyl]-1,2-difluoronaphthalene
CID 139857447
2-[2-(4-chloro-3-fluorophenyl)ethynyl]-7-pentylphenanthrene
CID 139883309

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-chloro-3-fluorophenyl)ethynyl]-6-ethyl-1-fluoronaphthalene?
The IUPAC name of 2-[2-(4-chloro-3-fluorophenyl)ethynyl]-6-ethyl-1-fluoronaphthalene (CID 139851509) is 2-[2-(4-chloro-3-fluorophenyl)ethynyl]-6-ethyl-1-fluoronaphthalene.
What is the SMILES notation for 2-[2-(4-chloro-3-fluorophenyl)ethynyl]-6-ethyl-1-fluoronaphthalene?
The canonical SMILES for 2-[2-(4-chloro-3-fluorophenyl)ethynyl]-6-ethyl-1-fluoronaphthalene is CCc1ccc2c(F)c(C#Cc3ccc(Cl)c(F)c3)ccc2c1.
What is the InChIKey of 2-[2-(4-chloro-3-fluorophenyl)ethynyl]-6-ethyl-1-fluoronaphthalene?
The InChIKey is OCPBJDMWDMNWRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13ClF2/c1-2-13-4-9-17-16(11-13)8-7-15(20(17)23)6-3-14-5-10-18(21)19(22)12-14/h4-5,7-12H,2H2,1H3.
What are the key properties of 2-[2-(4-chloro-3-fluorophenyl)ethynyl]-6-ethyl-1-fluoronaphthalene?
2-[2-(4-chloro-3-fluorophenyl)ethynyl]-6-ethyl-1-fluoronaphthalene has a molecular weight of 326.77 g/mol, XLogP of 5.73, 1 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-fluorophenyl)ethynyl]-6-ethyl-1-fluoronaphthalene is sourced from PubChem (CID 139851509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).