1-fluoro-6-[2-(2-fluoro-4-pentoxyphenyl)ethyl]-2-[2-(3,4,5-trifluorophenyl)ethyl]naphthalene

C31H29F5O — CID 139871545

IUPAC1-fluoro-6-[2-(2-fluoro-4-pentoxyphenyl)ethyl]-2-[2-(3,4,5-trifluorophenyl)ethyl]naphthalene
SMILESCCCCCOc1ccc(CCc2ccc3c(F)c(CCc4cc(F)c(F)c(F)c4)ccc3c2)c(F)c1
InChIInChI=1S/C31H29F5O/c1-2-3-4-15-37-25-13-12-22(27(32)19-25)8-5-20-7-14-26-24(16-20)11-10-23(30(26)35)9-6-21-17-28(33)31(36)29(34)18-21/h7,10-14,16-19H,2-6,8-9,15H2,1H3
InChIKeyJPCJIXGOTUOUDJ-UHFFFAOYSA-N
MW512.56 g/mol
LogP8.67
Rot. Bonds11

About 1-fluoro-6-[2-(2-fluoro-4-pentoxyphenyl)ethyl]-2-[2-(3,4,5-trifluorophenyl)ethyl]naphthalene

1-fluoro-6-[2-(2-fluoro-4-pentoxyphenyl)ethyl]-2-[2-(3,4,5-trifluorophenyl)ethyl]naphthalene (PubChem CID 139871545) has the molecular formula C31H29F5O and a molecular weight of 512.56 g/mol. Its IUPAC name is 1-fluoro-6-[2-(2-fluoro-4-pentoxyphenyl)ethyl]-2-[2-(3,4,5-trifluorophenyl)ethyl]naphthalene.

Molecular Properties

Compound Name1-fluoro-6-[2-(2-fluoro-4-pentoxyphenyl)ethyl]-2-[2-(3,4,5-trifluorophenyl)ethyl]naphthalene
PubChem CID139871545
Molecular FormulaC31H29F5O
Molecular Weight512.56 g/mol
Exact Mass512.21
IUPAC Name1-fluoro-6-[2-(2-fluoro-4-pentoxyphenyl)ethyl]-2-[2-(3,4,5-trifluorophenyl)ethyl]naphthalene
SMILESCCCCCOc1ccc(CCc2ccc3c(F)c(CCc4cc(F)c(F)c(F)c4)ccc3c2)c(F)c1
InChIInChI=1S/C31H29F5O/c1-2-3-4-15-37-25-13-12-22(27(32)19-25)8-5-20-7-14-26-24(16-20)11-10-23(30(26)35)9-6-21-17-28(33)31(36)29(34)18-21/h7,10-14,16-19H,2-6,8-9,15H2,1H3
InChIKeyJPCJIXGOTUOUDJ-UHFFFAOYSA-N
XLogP8.67
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.56
LogP ≤ 58.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-[2-(3,4-difluorophenyl)ethyl]-1-fluoro-6-[2-(2-fluoro-4-heptoxyphenyl)ethyl]naphthalene
CID 139874389
6-[2-(4-butoxyphenyl)ethyl]-1-fluoro-2-[2-(3,4,5-trifluorophenyl)ethyl]naphthalene
CID 139871473
6-[2-(2,6-difluoro-4-heptoxyphenyl)ethyl]-1-fluoro-2-[2-(3,4,5-trifluorophenyl)ethyl]naphthalene
CID 139871404
1-fluoro-6-[2-(2-fluoro-4-heptoxyphenyl)ethyl]-2-[2-[3-fluoro-4-(trifluoromethyl)phenyl]ethyl]naphthalene
CID 139871852
5-butoxy-2-[2-[5-fluoro-6-[2-(3,4,5-trifluorophenyl)ethyl]naphthalen-2-yl]ethyl]pyrimidine
CID 139872835
6-[2-(4-butoxyphenyl)ethyl]-2-[2-(3,4-difluorophenyl)ethyl]-1-fluoronaphthalene
CID 139873179
6-[2-(4-butoxy-2-fluorophenyl)ethyl]-1-fluoro-2-[2-[4-(trifluoromethyl)phenyl]ethyl]naphthalene
CID 139875658
6-[2-(4-butoxyphenyl)ethyl]-2-[2-(4-chloro-3,5-difluorophenyl)ethyl]-1-fluoronaphthalene
CID 139871856
2-[2-[3,5-difluoro-4-(trifluoromethoxy)phenyl]ethyl]-1-fluoro-6-[2-(4-hexoxyphenyl)ethyl]naphthalene
CID 139875320
6-[2-(4-butoxyphenyl)ethyl]-2-[2-[4-(difluoromethoxy)-3,5-difluorophenyl]ethyl]-1-fluoronaphthalene
CID 139873719
2-[2-(4-chloro-3-fluorophenyl)ethyl]-1-fluoro-6-(4-heptoxyphenyl)naphthalene
CID 139873183
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 1-fluoro-6-[2-(2-fluoro-4-pentoxyphenyl)ethyl]-2-[2-(3,4,5-trifluorophenyl)ethyl]naphthalene?
The IUPAC name of 1-fluoro-6-[2-(2-fluoro-4-pentoxyphenyl)ethyl]-2-[2-(3,4,5-trifluorophenyl)ethyl]naphthalene (CID 139871545) is 1-fluoro-6-[2-(2-fluoro-4-pentoxyphenyl)ethyl]-2-[2-(3,4,5-trifluorophenyl)ethyl]naphthalene.
What is the SMILES notation for 1-fluoro-6-[2-(2-fluoro-4-pentoxyphenyl)ethyl]-2-[2-(3,4,5-trifluorophenyl)ethyl]naphthalene?
The canonical SMILES for 1-fluoro-6-[2-(2-fluoro-4-pentoxyphenyl)ethyl]-2-[2-(3,4,5-trifluorophenyl)ethyl]naphthalene is CCCCCOc1ccc(CCc2ccc3c(F)c(CCc4cc(F)c(F)c(F)c4)ccc3c2)c(F)c1.
What is the InChIKey of 1-fluoro-6-[2-(2-fluoro-4-pentoxyphenyl)ethyl]-2-[2-(3,4,5-trifluorophenyl)ethyl]naphthalene?
The InChIKey is JPCJIXGOTUOUDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29F5O/c1-2-3-4-15-37-25-13-12-22(27(32)19-25)8-5-20-7-14-26-24(16-20)11-10-23(30(26)35)9-6-21-17-28(33)31(36)29(34)18-21/h7,10-14,16-19H,2-6,8-9,15H2,1H3.
What are the key properties of 1-fluoro-6-[2-(2-fluoro-4-pentoxyphenyl)ethyl]-2-[2-(3,4,5-trifluorophenyl)ethyl]naphthalene?
1-fluoro-6-[2-(2-fluoro-4-pentoxyphenyl)ethyl]-2-[2-(3,4,5-trifluorophenyl)ethyl]naphthalene has a molecular weight of 512.56 g/mol, XLogP of 8.67, 11 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-fluoro-6-[2-(2-fluoro-4-pentoxyphenyl)ethyl]-2-[2-(3,4,5-trifluorophenyl)ethyl]naphthalene is sourced from PubChem (CID 139871545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).