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

C24H18ClF3N2O — CID 139871361

IUPAC2-[6-[2-(4-chloro-3,5-difluorophenyl)ethyl]-5-fluoronaphthalen-2-yl]-5-ethoxypyrimidine
SMILESCCOc1cnc(-c2ccc3c(F)c(CCc4cc(F)c(Cl)c(F)c4)ccc3c2)nc1
InChIInChI=1S/C24H18ClF3N2O/c1-2-31-18-12-29-24(30-13-18)17-7-8-19-16(11-17)6-5-15(23(19)28)4-3-14-9-20(26)22(25)21(27)10-14/h5-13H,2-4H2,1H3
InChIKeyYLNFVJJSAZBPQR-UHFFFAOYSA-N
MW442.87 g/mol
LogP6.55
Rot. Bonds6

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

2-[6-[2-(4-chloro-3,5-difluorophenyl)ethyl]-5-fluoronaphthalen-2-yl]-5-ethoxypyrimidine (PubChem CID 139871361) has the molecular formula C24H18ClF3N2O and a molecular weight of 442.87 g/mol. Its IUPAC name is 2-[6-[2-(4-chloro-3,5-difluorophenyl)ethyl]-5-fluoronaphthalen-2-yl]-5-ethoxypyrimidine.

Molecular Properties

Compound Name2-[6-[2-(4-chloro-3,5-difluorophenyl)ethyl]-5-fluoronaphthalen-2-yl]-5-ethoxypyrimidine
PubChem CID139871361
Molecular FormulaC24H18ClF3N2O
Molecular Weight442.87 g/mol
Exact Mass442.11
IUPAC Name2-[6-[2-(4-chloro-3,5-difluorophenyl)ethyl]-5-fluoronaphthalen-2-yl]-5-ethoxypyrimidine
SMILESCCOc1cnc(-c2ccc3c(F)c(CCc4cc(F)c(Cl)c(F)c4)ccc3c2)nc1
InChIInChI=1S/C24H18ClF3N2O/c1-2-31-18-12-29-24(30-13-18)17-7-8-19-16(11-17)6-5-15(23(19)28)4-3-14-9-20(26)22(25)21(27)10-14/h5-13H,2-4H2,1H3
InChIKeyYLNFVJJSAZBPQR-UHFFFAOYSA-N
XLogP6.55
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.87
LogP ≤ 56.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

2-[6-[2-(4-chloro-3,5-difluorophenyl)ethyl]-5-fluoronaphthalen-2-yl]-5-prop-2-enoxypyrimidine
CID 139873277
2-[2-(4-chloro-3,5-difluorophenyl)ethyl]-6-(4-ethoxy-2,6-difluorophenyl)-1-fluoronaphthalene
CID 139874921
2-[6-[2-(4-chloro-3-fluorophenyl)ethyl]-5-fluoronaphthalen-2-yl]-5-pentoxypyrimidine
CID 139870722
5-butoxy-2-[5-fluoro-6-[2-(3,4,5-trifluorophenyl)ethyl]naphthalen-2-yl]pyrimidine
CID 139873385
2-[2-(4-chloro-3,5-difluorophenyl)ethyl]-1-fluoro-6-(4-propoxyphenyl)naphthalene
CID 139873058
2-[6-[2-(4-chloro-3,5-difluorophenyl)ethyl]-5-fluoronaphthalen-2-yl]-5-propylpyridine
CID 139872572
2-[5-fluoro-6-[2-[3-fluoro-4-(trifluoromethoxy)phenyl]ethyl]naphthalen-2-yl]-5-propoxypyrimidine
CID 139874680
5-butoxy-2-[5-fluoro-6-[2-[3-fluoro-4-(trifluoromethoxy)phenyl]ethyl]naphthalen-2-yl]pyrimidine
CID 139872639
6-[2-(4-butoxyphenyl)ethyl]-2-[2-(4-chloro-3,5-difluorophenyl)ethyl]-1-fluoronaphthalene
CID 139871856
2-[2-(4-chlorophenyl)ethyl]-6-[2-(4-ethoxyphenyl)ethyl]-1-fluoronaphthalene
CID 139870838
2-[6-[2-(3,4-difluorophenyl)ethyl]-5-fluoronaphthalen-2-yl]-5-pentylpyrimidine
CID 139870946
2-[2-[6-[2-(4-chloro-3,5-difluorophenyl)ethyl]-5-fluoronaphthalen-2-yl]ethyl]-5-pentoxypyridine
CID 139873909

Frequently Asked Questions

What is the IUPAC name of 2-[6-[2-(4-chloro-3,5-difluorophenyl)ethyl]-5-fluoronaphthalen-2-yl]-5-ethoxypyrimidine?
The IUPAC name of 2-[6-[2-(4-chloro-3,5-difluorophenyl)ethyl]-5-fluoronaphthalen-2-yl]-5-ethoxypyrimidine (CID 139871361) is 2-[6-[2-(4-chloro-3,5-difluorophenyl)ethyl]-5-fluoronaphthalen-2-yl]-5-ethoxypyrimidine.
What is the SMILES notation for 2-[6-[2-(4-chloro-3,5-difluorophenyl)ethyl]-5-fluoronaphthalen-2-yl]-5-ethoxypyrimidine?
The canonical SMILES for 2-[6-[2-(4-chloro-3,5-difluorophenyl)ethyl]-5-fluoronaphthalen-2-yl]-5-ethoxypyrimidine is CCOc1cnc(-c2ccc3c(F)c(CCc4cc(F)c(Cl)c(F)c4)ccc3c2)nc1.
What is the InChIKey of 2-[6-[2-(4-chloro-3,5-difluorophenyl)ethyl]-5-fluoronaphthalen-2-yl]-5-ethoxypyrimidine?
The InChIKey is YLNFVJJSAZBPQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18ClF3N2O/c1-2-31-18-12-29-24(30-13-18)17-7-8-19-16(11-17)6-5-15(23(19)28)4-3-14-9-20(26)22(25)21(27)10-14/h5-13H,2-4H2,1H3.
What are the key properties of 2-[6-[2-(4-chloro-3,5-difluorophenyl)ethyl]-5-fluoronaphthalen-2-yl]-5-ethoxypyrimidine?
2-[6-[2-(4-chloro-3,5-difluorophenyl)ethyl]-5-fluoronaphthalen-2-yl]-5-ethoxypyrimidine has a molecular weight of 442.87 g/mol, XLogP of 6.55, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[2-(4-chloro-3,5-difluorophenyl)ethyl]-5-fluoronaphthalen-2-yl]-5-ethoxypyrimidine is sourced from PubChem (CID 139871361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).