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

C30H31F3N2 — CID 139873484

IUPAC2-[2-[6-[2-(3,4-difluorophenyl)ethyl]-5-fluoronaphthalen-2-yl]ethyl]-5-hexylpyrimidine
SMILESCCCCCCc1cnc(CCc2ccc3c(F)c(CCc4ccc(F)c(F)c4)ccc3c2)nc1
InChIInChI=1S/C30H31F3N2/c1-2-3-4-5-6-23-19-34-29(35-20-23)16-10-21-8-14-26-25(17-21)13-12-24(30(26)33)11-7-22-9-15-27(31)28(32)18-22/h8-9,12-15,17-20H,2-7,10-11,16H2,1H3
InChIKeyFXPDHPKLDRRMNP-UHFFFAOYSA-N
MW476.59 g/mol
LogP7.74
Rot. Bonds11

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

2-[2-[6-[2-(3,4-difluorophenyl)ethyl]-5-fluoronaphthalen-2-yl]ethyl]-5-hexylpyrimidine (PubChem CID 139873484) has the molecular formula C30H31F3N2 and a molecular weight of 476.59 g/mol. Its IUPAC name is 2-[2-[6-[2-(3,4-difluorophenyl)ethyl]-5-fluoronaphthalen-2-yl]ethyl]-5-hexylpyrimidine.

Molecular Properties

Compound Name2-[2-[6-[2-(3,4-difluorophenyl)ethyl]-5-fluoronaphthalen-2-yl]ethyl]-5-hexylpyrimidine
PubChem CID139873484
Molecular FormulaC30H31F3N2
Molecular Weight476.59 g/mol
Exact Mass476.24
IUPAC Name2-[2-[6-[2-(3,4-difluorophenyl)ethyl]-5-fluoronaphthalen-2-yl]ethyl]-5-hexylpyrimidine
SMILESCCCCCCc1cnc(CCc2ccc3c(F)c(CCc4ccc(F)c(F)c4)ccc3c2)nc1
InChIInChI=1S/C30H31F3N2/c1-2-3-4-5-6-23-19-34-29(35-20-23)16-10-21-8-14-26-25(17-21)13-12-24(30(26)33)11-7-22-9-15-27(31)28(32)18-22/h8-9,12-15,17-20H,2-7,10-11,16H2,1H3
InChIKeyFXPDHPKLDRRMNP-UHFFFAOYSA-N
XLogP7.74
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.59
LogP ≤ 57.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[2-[5-fluoro-6-[2-[3-fluoro-4-(trifluoromethyl)phenyl]ethyl]naphthalen-2-yl]ethyl]-5-hexylpyrimidine
CID 139874758
2-[2-[6-[2-(3,4-difluorophenyl)ethyl]-5-fluoronaphthalen-2-yl]ethyl]-5-ethylpyrimidine
CID 139875515
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-pentylpyrimidine
CID 139870946
2-[2-[5-fluoro-6-[2-[3-fluoro-4-(trifluoromethoxy)phenyl]ethyl]naphthalen-2-yl]ethyl]-5-pentylpyrimidine
CID 139873979
2-[6-[2-(3,4-difluorophenyl)ethyl]-5-fluoronaphthalen-2-yl]-5-hexylpyridine
CID 139873040
2-[2-[5-fluoro-6-[2-[4-(2,2,2-trifluoroethoxy)phenyl]ethyl]naphthalen-2-yl]ethyl]-5-pentylpyrimidine
CID 139875076
5-butoxy-2-[2-[5-fluoro-6-[2-(3,4,5-trifluorophenyl)ethyl]naphthalen-2-yl]ethyl]pyrimidine
CID 139872835
2-[2-[6-[2-[3,5-difluoro-4-(trifluoromethyl)phenyl]ethyl]-5-fluoronaphthalen-2-yl]ethyl]-5-propylpyrimidine
CID 139873515
2-[2-(4-chlorophenyl)ethyl]-1-fluoro-6-[2-(2-fluoro-4-pentylphenyl)ethyl]naphthalene
CID 139874282
2-[2-(3,4-difluorophenyl)ethyl]-1-fluoro-6-[2-(2-fluoro-4-heptoxyphenyl)ethyl]naphthalene
CID 139874389
2-[2-[6-[2-(3,4-difluorophenyl)ethyl]-5-fluoronaphthalen-2-yl]ethyl]-5-heptoxypyridine
CID 139874697

Frequently Asked Questions

What is the IUPAC name of 2-[2-[6-[2-(3,4-difluorophenyl)ethyl]-5-fluoronaphthalen-2-yl]ethyl]-5-hexylpyrimidine?
The IUPAC name of 2-[2-[6-[2-(3,4-difluorophenyl)ethyl]-5-fluoronaphthalen-2-yl]ethyl]-5-hexylpyrimidine (CID 139873484) is 2-[2-[6-[2-(3,4-difluorophenyl)ethyl]-5-fluoronaphthalen-2-yl]ethyl]-5-hexylpyrimidine.
What is the SMILES notation for 2-[2-[6-[2-(3,4-difluorophenyl)ethyl]-5-fluoronaphthalen-2-yl]ethyl]-5-hexylpyrimidine?
The canonical SMILES for 2-[2-[6-[2-(3,4-difluorophenyl)ethyl]-5-fluoronaphthalen-2-yl]ethyl]-5-hexylpyrimidine is CCCCCCc1cnc(CCc2ccc3c(F)c(CCc4ccc(F)c(F)c4)ccc3c2)nc1.
What is the InChIKey of 2-[2-[6-[2-(3,4-difluorophenyl)ethyl]-5-fluoronaphthalen-2-yl]ethyl]-5-hexylpyrimidine?
The InChIKey is FXPDHPKLDRRMNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31F3N2/c1-2-3-4-5-6-23-19-34-29(35-20-23)16-10-21-8-14-26-25(17-21)13-12-24(30(26)33)11-7-22-9-15-27(31)28(32)18-22/h8-9,12-15,17-20H,2-7,10-11,16H2,1H3.
What are the key properties of 2-[2-[6-[2-(3,4-difluorophenyl)ethyl]-5-fluoronaphthalen-2-yl]ethyl]-5-hexylpyrimidine?
2-[2-[6-[2-(3,4-difluorophenyl)ethyl]-5-fluoronaphthalen-2-yl]ethyl]-5-hexylpyrimidine has a molecular weight of 476.59 g/mol, XLogP of 7.74, 11 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[6-[2-(3,4-difluorophenyl)ethyl]-5-fluoronaphthalen-2-yl]ethyl]-5-hexylpyrimidine is sourced from PubChem (CID 139873484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).