2-[2-[4-(3,5-difluoro-4-methoxyphenyl)phenyl]-1-fluorobutyl]naphthalene

C27H23F3O — CID 68534720

IUPAC2-[2-[4-(3,5-difluoro-4-methoxyphenyl)phenyl]-1-fluorobutyl]naphthalene
SMILESCCC(c1ccc(-c2cc(F)c(OC)c(F)c2)cc1)C(F)c1ccc2ccccc2c1
InChIInChI=1S/C27H23F3O/c1-3-23(26(30)21-13-10-17-6-4-5-7-20(17)14-21)19-11-8-18(9-12-19)22-15-24(28)27(31-2)25(29)16-22/h4-16,23,26H,3H2,1-2H3
InChIKeyQBSSEWRGLXGDME-UHFFFAOYSA-N
MW420.47 g/mol
LogP8.00
Rot. Bonds6

About 2-[2-[4-(3,5-difluoro-4-methoxyphenyl)phenyl]-1-fluorobutyl]naphthalene

2-[2-[4-(3,5-difluoro-4-methoxyphenyl)phenyl]-1-fluorobutyl]naphthalene (PubChem CID 68534720) has the molecular formula C27H23F3O and a molecular weight of 420.47 g/mol. Its IUPAC name is 2-[2-[4-(3,5-difluoro-4-methoxyphenyl)phenyl]-1-fluorobutyl]naphthalene.

Molecular Properties

Compound Name2-[2-[4-(3,5-difluoro-4-methoxyphenyl)phenyl]-1-fluorobutyl]naphthalene
PubChem CID68534720
Molecular FormulaC27H23F3O
Molecular Weight420.47 g/mol
Exact Mass420.17
IUPAC Name2-[2-[4-(3,5-difluoro-4-methoxyphenyl)phenyl]-1-fluorobutyl]naphthalene
SMILESCCC(c1ccc(-c2cc(F)c(OC)c(F)c2)cc1)C(F)c1ccc2ccccc2c1
InChIInChI=1S/C27H23F3O/c1-3-23(26(30)21-13-10-17-6-4-5-7-20(17)14-21)19-11-8-18(9-12-19)22-15-24(28)27(31-2)25(29)16-22/h4-16,23,26H,3H2,1-2H3
InChIKeyQBSSEWRGLXGDME-UHFFFAOYSA-N
XLogP8.00
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.47
LogP ≤ 58.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-(3,5-difluoro-4-methoxyphenyl)phenyl]-1-fluorobutyl]naphthalene?
The IUPAC name of 2-[2-[4-(3,5-difluoro-4-methoxyphenyl)phenyl]-1-fluorobutyl]naphthalene (CID 68534720) is 2-[2-[4-(3,5-difluoro-4-methoxyphenyl)phenyl]-1-fluorobutyl]naphthalene.
What is the SMILES notation for 2-[2-[4-(3,5-difluoro-4-methoxyphenyl)phenyl]-1-fluorobutyl]naphthalene?
The canonical SMILES for 2-[2-[4-(3,5-difluoro-4-methoxyphenyl)phenyl]-1-fluorobutyl]naphthalene is CCC(c1ccc(-c2cc(F)c(OC)c(F)c2)cc1)C(F)c1ccc2ccccc2c1.
What is the InChIKey of 2-[2-[4-(3,5-difluoro-4-methoxyphenyl)phenyl]-1-fluorobutyl]naphthalene?
The InChIKey is QBSSEWRGLXGDME-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23F3O/c1-3-23(26(30)21-13-10-17-6-4-5-7-20(17)14-21)19-11-8-18(9-12-19)22-15-24(28)27(31-2)25(29)16-22/h4-16,23,26H,3H2,1-2H3.
What are the key properties of 2-[2-[4-(3,5-difluoro-4-methoxyphenyl)phenyl]-1-fluorobutyl]naphthalene?
2-[2-[4-(3,5-difluoro-4-methoxyphenyl)phenyl]-1-fluorobutyl]naphthalene has a molecular weight of 420.47 g/mol, XLogP of 8.00, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-(3,5-difluoro-4-methoxyphenyl)phenyl]-1-fluorobutyl]naphthalene is sourced from PubChem (CID 68534720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).