1-fluoro-6-[2-(2-fluoro-4-prop-2-enoxyphenyl)ethyl]-2-[2-[4-(2,2,2-trifluoroethoxy)phenyl]ethyl]naphthalene

C31H27F5O2 — CID 139874285

IUPAC1-fluoro-6-[2-(2-fluoro-4-prop-2-enoxyphenyl)ethyl]-2-[2-[4-(2,2,2-trifluoroethoxy)phenyl]ethyl]naphthalene
SMILESC=CCOc1ccc(CCc2ccc3c(F)c(CCc4ccc(OCC(F)(F)F)cc4)ccc3c2)c(F)c1
InChIInChI=1S/C31H27F5O2/c1-2-17-37-27-15-12-23(29(32)19-27)8-4-22-7-16-28-25(18-22)11-10-24(30(28)33)9-3-21-5-13-26(14-6-21)38-20-31(34,35)36/h2,5-7,10-16,18-19H,1,3-4,8-9,17,20H2
InChIKeyYNPNZPRTQIEYPY-UHFFFAOYSA-N
MW526.55 g/mol
LogP8.19
Rot. Bonds11

About 1-fluoro-6-[2-(2-fluoro-4-prop-2-enoxyphenyl)ethyl]-2-[2-[4-(2,2,2-trifluoroethoxy)phenyl]ethyl]naphthalene

1-fluoro-6-[2-(2-fluoro-4-prop-2-enoxyphenyl)ethyl]-2-[2-[4-(2,2,2-trifluoroethoxy)phenyl]ethyl]naphthalene (PubChem CID 139874285) has the molecular formula C31H27F5O2 and a molecular weight of 526.55 g/mol. Its IUPAC name is 1-fluoro-6-[2-(2-fluoro-4-prop-2-enoxyphenyl)ethyl]-2-[2-[4-(2,2,2-trifluoroethoxy)phenyl]ethyl]naphthalene.

Molecular Properties

Compound Name1-fluoro-6-[2-(2-fluoro-4-prop-2-enoxyphenyl)ethyl]-2-[2-[4-(2,2,2-trifluoroethoxy)phenyl]ethyl]naphthalene
PubChem CID139874285
Molecular FormulaC31H27F5O2
Molecular Weight526.55 g/mol
Exact Mass526.19
IUPAC Name1-fluoro-6-[2-(2-fluoro-4-prop-2-enoxyphenyl)ethyl]-2-[2-[4-(2,2,2-trifluoroethoxy)phenyl]ethyl]naphthalene
SMILESC=CCOc1ccc(CCc2ccc3c(F)c(CCc4ccc(OCC(F)(F)F)cc4)ccc3c2)c(F)c1
InChIInChI=1S/C31H27F5O2/c1-2-17-37-27-15-12-23(29(32)19-27)8-4-22-7-16-28-25(18-22)11-10-24(30(28)33)9-3-21-5-13-26(14-6-21)38-20-31(34,35)36/h2,5-7,10-16,18-19H,1,3-4,8-9,17,20H2
InChIKeyYNPNZPRTQIEYPY-UHFFFAOYSA-N
XLogP8.19
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.55
LogP ≤ 58.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-fluoro-6-[2-(4-propylphenyl)ethyl]-2-[2-[4-(2,2,2-trifluoroethoxy)phenyl]ethyl]naphthalene
CID 139872367
2-[2-(4-chloro-3,5-difluorophenyl)ethyl]-1-fluoro-6-[2-(4-prop-2-enoxyphenyl)ethyl]naphthalene
CID 139874139
2-[2-(4-chloro-3-fluorophenyl)ethyl]-1-fluoro-6-[2-(4-prop-2-enoxyphenyl)ethyl]naphthalene
CID 139874997
1-fluoro-6-[2-(4-prop-2-enylcyclohexyl)ethyl]-2-[2-[4-(2,2,2-trifluoroethoxy)phenyl]ethyl]naphthalene
CID 139872559
6-(4-but-3-enyl-2-fluorophenyl)-1-fluoro-2-[2-[4-(2,2,2-trifluoroethoxy)phenyl]ethyl]naphthalene
CID 139872752
2-[2-[5-fluoro-6-[2-[3-fluoro-4-(2,2,2-trifluoroethoxy)phenyl]ethyl]naphthalen-2-yl]ethyl]-5-prop-2-enoxypyridine
CID 139871065
2-[2-[4-(difluoromethoxy)-3-fluorophenyl]ethyl]-1-fluoro-6-[2-(2-fluoro-4-prop-2-enoxyphenyl)ethyl]naphthalene
CID 139872621
6-[2-(4-ethyl-2,6-difluorophenyl)ethyl]-1-fluoro-2-[2-[4-(2,2,2-trifluoroethoxy)phenyl]ethyl]naphthalene
CID 139871100
2-[2-[3,5-difluoro-4-(2,2,2-trifluoroethoxy)phenyl]ethyl]-6-[2-(4-ethoxy-2-fluorophenyl)ethyl]-1-fluoronaphthalene
CID 139871918
1-fluoro-2-[2-[3-fluoro-4-(trifluoromethoxy)phenyl]ethyl]-6-(4-prop-2-enoxyphenyl)naphthalene
CID 139871625
1-fluoro-6-[4-(methoxymethyl)phenyl]-2-[2-[4-(2,2,2-trifluoroethoxy)phenyl]ethyl]naphthalene
CID 139871177
6-[2-(4-butoxy-2-fluorophenyl)ethyl]-1-fluoro-2-[2-[4-(trifluoromethyl)phenyl]ethyl]naphthalene
CID 139875658

Frequently Asked Questions

What is the IUPAC name of 1-fluoro-6-[2-(2-fluoro-4-prop-2-enoxyphenyl)ethyl]-2-[2-[4-(2,2,2-trifluoroethoxy)phenyl]ethyl]naphthalene?
The IUPAC name of 1-fluoro-6-[2-(2-fluoro-4-prop-2-enoxyphenyl)ethyl]-2-[2-[4-(2,2,2-trifluoroethoxy)phenyl]ethyl]naphthalene (CID 139874285) is 1-fluoro-6-[2-(2-fluoro-4-prop-2-enoxyphenyl)ethyl]-2-[2-[4-(2,2,2-trifluoroethoxy)phenyl]ethyl]naphthalene.
What is the SMILES notation for 1-fluoro-6-[2-(2-fluoro-4-prop-2-enoxyphenyl)ethyl]-2-[2-[4-(2,2,2-trifluoroethoxy)phenyl]ethyl]naphthalene?
The canonical SMILES for 1-fluoro-6-[2-(2-fluoro-4-prop-2-enoxyphenyl)ethyl]-2-[2-[4-(2,2,2-trifluoroethoxy)phenyl]ethyl]naphthalene is C=CCOc1ccc(CCc2ccc3c(F)c(CCc4ccc(OCC(F)(F)F)cc4)ccc3c2)c(F)c1.
What is the InChIKey of 1-fluoro-6-[2-(2-fluoro-4-prop-2-enoxyphenyl)ethyl]-2-[2-[4-(2,2,2-trifluoroethoxy)phenyl]ethyl]naphthalene?
The InChIKey is YNPNZPRTQIEYPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H27F5O2/c1-2-17-37-27-15-12-23(29(32)19-27)8-4-22-7-16-28-25(18-22)11-10-24(30(28)33)9-3-21-5-13-26(14-6-21)38-20-31(34,35)36/h2,5-7,10-16,18-19H,1,3-4,8-9,17,20H2.
What are the key properties of 1-fluoro-6-[2-(2-fluoro-4-prop-2-enoxyphenyl)ethyl]-2-[2-[4-(2,2,2-trifluoroethoxy)phenyl]ethyl]naphthalene?
1-fluoro-6-[2-(2-fluoro-4-prop-2-enoxyphenyl)ethyl]-2-[2-[4-(2,2,2-trifluoroethoxy)phenyl]ethyl]naphthalene has a molecular weight of 526.55 g/mol, XLogP of 8.19, 11 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-fluoro-6-[2-(2-fluoro-4-prop-2-enoxyphenyl)ethyl]-2-[2-[4-(2,2,2-trifluoroethoxy)phenyl]ethyl]naphthalene is sourced from PubChem (CID 139874285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).