2-[6-[2-(3,4-difluorophenyl)ethyl]-5-fluoronaphthalen-2-yl]-5-hexylpyridine

C29H28F3N — CID 139873040

IUPAC2-[6-[2-(3,4-difluorophenyl)ethyl]-5-fluoronaphthalen-2-yl]-5-hexylpyridine
SMILESCCCCCCc1ccc(-c2ccc3c(F)c(CCc4ccc(F)c(F)c4)ccc3c2)nc1
InChIInChI=1S/C29H28F3N/c1-2-3-4-5-6-21-9-16-28(33-19-21)24-13-14-25-23(18-24)12-11-22(29(25)32)10-7-20-8-15-26(30)27(31)17-20/h8-9,11-19H,2-7,10H2,1H3
InChIKeyCRIGXBCEKGDJGJ-UHFFFAOYSA-N
MW447.54 g/mol
LogP8.23
Rot. Bonds9

About 2-[6-[2-(3,4-difluorophenyl)ethyl]-5-fluoronaphthalen-2-yl]-5-hexylpyridine

2-[6-[2-(3,4-difluorophenyl)ethyl]-5-fluoronaphthalen-2-yl]-5-hexylpyridine (PubChem CID 139873040) has the molecular formula C29H28F3N and a molecular weight of 447.54 g/mol. Its IUPAC name is 2-[6-[2-(3,4-difluorophenyl)ethyl]-5-fluoronaphthalen-2-yl]-5-hexylpyridine.

Molecular Properties

Compound Name2-[6-[2-(3,4-difluorophenyl)ethyl]-5-fluoronaphthalen-2-yl]-5-hexylpyridine
PubChem CID139873040
Molecular FormulaC29H28F3N
Molecular Weight447.54 g/mol
Exact Mass447.22
IUPAC Name2-[6-[2-(3,4-difluorophenyl)ethyl]-5-fluoronaphthalen-2-yl]-5-hexylpyridine
SMILESCCCCCCc1ccc(-c2ccc3c(F)c(CCc4ccc(F)c(F)c4)ccc3c2)nc1
InChIInChI=1S/C29H28F3N/c1-2-3-4-5-6-21-9-16-28(33-19-21)24-13-14-25-23(18-24)12-11-22(29(25)32)10-7-20-8-15-26(30)27(31)17-20/h8-9,11-19H,2-7,10H2,1H3
InChIKeyCRIGXBCEKGDJGJ-UHFFFAOYSA-N
XLogP8.23
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.54
LogP ≤ 58.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-[5-fluoro-6-[2-[3-fluoro-4-(trifluoromethyl)phenyl]ethyl]naphthalen-2-yl]-5-heptylpyridine
CID 139874836
2-[6-[2-(3,4-difluorophenyl)ethyl]-5-fluoronaphthalen-2-yl]-5-pentylpyrimidine
CID 139870946
2-fluoro-4-[2-[1-fluoro-6-(5-pentyl-2-pyridinyl)naphthalen-2-yl]ethyl]benzonitrile
CID 139873527
2-[2-[6-[2-(3,4-difluorophenyl)ethyl]-5-fluoronaphthalen-2-yl]ethyl]-5-hexylpyrimidine
CID 139873484
2-[2-[6-[2-(3,4-difluorophenyl)ethyl]-5-fluoronaphthalen-2-yl]ethyl]-5-pentylpyridine
CID 139873560
2-[6-[2-(3,4-difluorophenyl)ethyl]-5-fluoronaphthalen-2-yl]-5-(methoxymethyl)pyridine
CID 139872276
2-[6-[2-(4-chloro-3,5-difluorophenyl)ethyl]-5-fluoronaphthalen-2-yl]-5-propylpyridine
CID 139872572
6-(4-butyl-2,6-difluorophenyl)-2-[2-(3,4-difluorophenyl)ethyl]-1-fluoronaphthalene
CID 139871294
2-[6-[2-(4-chloro-3-fluorophenyl)ethyl]-5-fluoronaphthalen-2-yl]-5-(3-methoxypropyl)pyridine
CID 139872748
2-[2-[6-[2-[3,5-difluoro-4-(trifluoromethyl)phenyl]ethyl]-5-fluoronaphthalen-2-yl]ethyl]-5-hexylpyridine
CID 139872473
5-butoxy-2-[5-fluoro-6-[2-[3-fluoro-4-(trifluoromethyl)phenyl]ethyl]naphthalen-2-yl]pyridine
CID 139872384
2-[5-fluoro-6-[2-(4-fluorophenyl)ethyl]naphthalen-2-yl]-5-pentoxypyridine
CID 139872855

Frequently Asked Questions

What is the IUPAC name of 2-[6-[2-(3,4-difluorophenyl)ethyl]-5-fluoronaphthalen-2-yl]-5-hexylpyridine?
The IUPAC name of 2-[6-[2-(3,4-difluorophenyl)ethyl]-5-fluoronaphthalen-2-yl]-5-hexylpyridine (CID 139873040) is 2-[6-[2-(3,4-difluorophenyl)ethyl]-5-fluoronaphthalen-2-yl]-5-hexylpyridine.
What is the SMILES notation for 2-[6-[2-(3,4-difluorophenyl)ethyl]-5-fluoronaphthalen-2-yl]-5-hexylpyridine?
The canonical SMILES for 2-[6-[2-(3,4-difluorophenyl)ethyl]-5-fluoronaphthalen-2-yl]-5-hexylpyridine is CCCCCCc1ccc(-c2ccc3c(F)c(CCc4ccc(F)c(F)c4)ccc3c2)nc1.
What is the InChIKey of 2-[6-[2-(3,4-difluorophenyl)ethyl]-5-fluoronaphthalen-2-yl]-5-hexylpyridine?
The InChIKey is CRIGXBCEKGDJGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28F3N/c1-2-3-4-5-6-21-9-16-28(33-19-21)24-13-14-25-23(18-24)12-11-22(29(25)32)10-7-20-8-15-26(30)27(31)17-20/h8-9,11-19H,2-7,10H2,1H3.
What are the key properties of 2-[6-[2-(3,4-difluorophenyl)ethyl]-5-fluoronaphthalen-2-yl]-5-hexylpyridine?
2-[6-[2-(3,4-difluorophenyl)ethyl]-5-fluoronaphthalen-2-yl]-5-hexylpyridine has a molecular weight of 447.54 g/mol, XLogP of 8.23, 9 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[2-(3,4-difluorophenyl)ethyl]-5-fluoronaphthalen-2-yl]-5-hexylpyridine is sourced from PubChem (CID 139873040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).