4-[2-[6-(2,6-difluoro-4-propoxyphenyl)-1-fluoronaphthalen-2-yl]ethyl]benzonitrile

C28H22F3NO — CID 139872531

IUPAC4-[2-[6-(2,6-difluoro-4-propoxyphenyl)-1-fluoronaphthalen-2-yl]ethyl]benzonitrile
SMILESCCCOc1cc(F)c(-c2ccc3c(F)c(CCc4ccc(C#N)cc4)ccc3c2)c(F)c1
InChIInChI=1S/C28H22F3NO/c1-2-13-33-23-15-25(29)27(26(30)16-23)22-11-12-24-21(14-22)10-9-20(28(24)31)8-7-18-3-5-19(17-32)6-4-18/h3-6,9-12,14-16H,2,7-8,13H2,1H3
InChIKeyFFGQGQUZDVFZAQ-UHFFFAOYSA-N
MW445.48 g/mol
LogP7.37
Rot. Bonds7

About 4-[2-[6-(2,6-difluoro-4-propoxyphenyl)-1-fluoronaphthalen-2-yl]ethyl]benzonitrile

4-[2-[6-(2,6-difluoro-4-propoxyphenyl)-1-fluoronaphthalen-2-yl]ethyl]benzonitrile (PubChem CID 139872531) has the molecular formula C28H22F3NO and a molecular weight of 445.48 g/mol. Its IUPAC name is 4-[2-[6-(2,6-difluoro-4-propoxyphenyl)-1-fluoronaphthalen-2-yl]ethyl]benzonitrile.

Molecular Properties

Compound Name4-[2-[6-(2,6-difluoro-4-propoxyphenyl)-1-fluoronaphthalen-2-yl]ethyl]benzonitrile
PubChem CID139872531
Molecular FormulaC28H22F3NO
Molecular Weight445.48 g/mol
Exact Mass445.17
IUPAC Name4-[2-[6-(2,6-difluoro-4-propoxyphenyl)-1-fluoronaphthalen-2-yl]ethyl]benzonitrile
SMILESCCCOc1cc(F)c(-c2ccc3c(F)c(CCc4ccc(C#N)cc4)ccc3c2)c(F)c1
InChIInChI=1S/C28H22F3NO/c1-2-13-33-23-15-25(29)27(26(30)16-23)22-11-12-24-21(14-22)10-9-20(28(24)31)8-7-18-3-5-19(17-32)6-4-18/h3-6,9-12,14-16H,2,7-8,13H2,1H3
InChIKeyFFGQGQUZDVFZAQ-UHFFFAOYSA-N
XLogP7.37
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.48
LogP ≤ 57.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

4-[2-[1-fluoro-6-(2-fluoro-4-hexoxyphenyl)naphthalen-2-yl]ethyl]benzonitrile
CID 139870962
4-[2-[1-fluoro-6-[2-(4-hexoxyphenyl)ethyl]naphthalen-2-yl]ethyl]benzonitrile
CID 139873631
4-[2-[1-fluoro-6-(5-heptoxypyrimidin-2-yl)naphthalen-2-yl]ethyl]benzonitrile
CID 139872469
4-[2-[6-[2,6-difluoro-4-[(E)-pent-3-enyl]phenyl]-1-fluoronaphthalen-2-yl]ethyl]benzonitrile
CID 139874761
4-[2-[6-[2-(4-ethoxy-2,6-difluorophenyl)ethyl]-1-fluoronaphthalen-2-yl]ethyl]benzonitrile
CID 139872736
6-(2,6-difluoro-4-propylphenyl)-1-fluoro-2-[2-(4-fluorophenyl)ethyl]naphthalene
CID 139871753
2-[2-(4-chloro-3,5-difluorophenyl)ethyl]-1-fluoro-6-(4-propoxyphenyl)naphthalene
CID 139873058
2-[2-(4-chloro-3,5-difluorophenyl)ethyl]-6-(4-ethoxy-2,6-difluorophenyl)-1-fluoronaphthalene
CID 139874921
4-[2-[1-fluoro-6-(2-fluoro-4-prop-2-enoxyphenyl)naphthalen-2-yl]ethyl]benzonitrile
CID 139874546
6-(2,6-difluoro-4-hexoxyphenyl)-2-[2-[4-(difluoromethoxy)-3-fluorophenyl]ethyl]-1-fluoronaphthalene
CID 139870950
4-[2-[1-fluoro-6-[2-(5-hexoxypyrimidin-2-yl)ethyl]naphthalen-2-yl]ethyl]benzonitrile
CID 139874624
2-[2-(4-chlorophenyl)ethyl]-1-fluoro-6-(4-pentoxyphenyl)naphthalene
CID 139874640

Frequently Asked Questions

What is the IUPAC name of 4-[2-[6-(2,6-difluoro-4-propoxyphenyl)-1-fluoronaphthalen-2-yl]ethyl]benzonitrile?
The IUPAC name of 4-[2-[6-(2,6-difluoro-4-propoxyphenyl)-1-fluoronaphthalen-2-yl]ethyl]benzonitrile (CID 139872531) is 4-[2-[6-(2,6-difluoro-4-propoxyphenyl)-1-fluoronaphthalen-2-yl]ethyl]benzonitrile.
What is the SMILES notation for 4-[2-[6-(2,6-difluoro-4-propoxyphenyl)-1-fluoronaphthalen-2-yl]ethyl]benzonitrile?
The canonical SMILES for 4-[2-[6-(2,6-difluoro-4-propoxyphenyl)-1-fluoronaphthalen-2-yl]ethyl]benzonitrile is CCCOc1cc(F)c(-c2ccc3c(F)c(CCc4ccc(C#N)cc4)ccc3c2)c(F)c1.
What is the InChIKey of 4-[2-[6-(2,6-difluoro-4-propoxyphenyl)-1-fluoronaphthalen-2-yl]ethyl]benzonitrile?
The InChIKey is FFGQGQUZDVFZAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22F3NO/c1-2-13-33-23-15-25(29)27(26(30)16-23)22-11-12-24-21(14-22)10-9-20(28(24)31)8-7-18-3-5-19(17-32)6-4-18/h3-6,9-12,14-16H,2,7-8,13H2,1H3.
What are the key properties of 4-[2-[6-(2,6-difluoro-4-propoxyphenyl)-1-fluoronaphthalen-2-yl]ethyl]benzonitrile?
4-[2-[6-(2,6-difluoro-4-propoxyphenyl)-1-fluoronaphthalen-2-yl]ethyl]benzonitrile has a molecular weight of 445.48 g/mol, XLogP of 7.37, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[6-(2,6-difluoro-4-propoxyphenyl)-1-fluoronaphthalen-2-yl]ethyl]benzonitrile is sourced from PubChem (CID 139872531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).