6-[4-(4-but-2-enoxy-2,6-difluorophenyl)-2-fluorophenyl]-1,3-difluoro-2-(trifluoromethyl)naphthalene

C27H16F8O — CID 139856044

IUPAC6-[4-(4-but-2-enoxy-2,6-difluorophenyl)-2-fluorophenyl]-1,3-difluoro-2-(trifluoromethyl)naphthalene
SMILESCC=CCOc1cc(F)c(-c2ccc(-c3ccc4c(F)c(C(F)(F)F)c(F)cc4c3)c(F)c2)c(F)c1
InChIInChI=1S/C27H16F8O/c1-2-3-8-36-17-12-21(29)24(22(30)13-17)15-5-6-18(20(28)10-15)14-4-7-19-16(9-14)11-23(31)25(26(19)32)27(33,34)35/h2-7,9-13H,8H2,1H3
InChIKeyPHKJNRURAUYQRT-UHFFFAOYSA-N
MW508.41 g/mol
LogP8.84
Rot. Bonds5

About 6-[4-(4-but-2-enoxy-2,6-difluorophenyl)-2-fluorophenyl]-1,3-difluoro-2-(trifluoromethyl)naphthalene

6-[4-(4-but-2-enoxy-2,6-difluorophenyl)-2-fluorophenyl]-1,3-difluoro-2-(trifluoromethyl)naphthalene (PubChem CID 139856044) has the molecular formula C27H16F8O and a molecular weight of 508.41 g/mol. Its IUPAC name is 6-[4-(4-but-2-enoxy-2,6-difluorophenyl)-2-fluorophenyl]-1,3-difluoro-2-(trifluoromethyl)naphthalene.

Molecular Properties

Compound Name6-[4-(4-but-2-enoxy-2,6-difluorophenyl)-2-fluorophenyl]-1,3-difluoro-2-(trifluoromethyl)naphthalene
PubChem CID139856044
Molecular FormulaC27H16F8O
Molecular Weight508.41 g/mol
Exact Mass508.11
IUPAC Name6-[4-(4-but-2-enoxy-2,6-difluorophenyl)-2-fluorophenyl]-1,3-difluoro-2-(trifluoromethyl)naphthalene
SMILESCC=CCOc1cc(F)c(-c2ccc(-c3ccc4c(F)c(C(F)(F)F)c(F)cc4c3)c(F)c2)c(F)c1
InChIInChI=1S/C27H16F8O/c1-2-3-8-36-17-12-21(29)24(22(30)13-17)15-5-6-18(20(28)10-15)14-4-7-19-16(9-14)11-23(31)25(26(19)32)27(33,34)35/h2-7,9-13H,8H2,1H3
InChIKeyPHKJNRURAUYQRT-UHFFFAOYSA-N
XLogP8.84
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.41
LogP ≤ 58.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

6-[2,6-difluoro-4-[(E)-pent-3-enyl]phenyl]-1,3-difluoro-2-(trifluoromethyl)naphthalene
CID 139855763
6-[4-(4-ethoxy-2,6-difluorophenyl)-2-fluorophenyl]-1-fluoro-2-(trifluoromethyl)naphthalene
CID 139855989
6-[4-[2,6-difluoro-4-[(E)-pent-3-enyl]phenyl]-2-fluorophenyl]-1-fluoro-2-(2,2,2-trifluoroethoxy)naphthalene
CID 139855536
2-(2,2-difluoroethenyl)-6-[4-(2,6-difluoro-4-prop-2-enoxyphenyl)-2-fluorophenyl]-1-fluoronaphthalene
CID 139856163
6-[4-(2,6-difluoro-4-methoxyphenyl)-2-fluorophenyl]-1-fluoro-2-(trifluoromethyl)naphthalene
CID 139855616
6-[4-(4-ethyl-2,6-difluorophenyl)-2-fluorophenyl]-1,2,3-trifluoronaphthalene
CID 139847159
6-[(E)-but-2-enoxy]-2-[difluoro-[3-fluoro-4-[3-fluoro-4-(3,4,5-trifluorophenyl)phenyl]phenoxy]methyl]-1-benzothiophene
CID 134408848
2-(2,2-difluoroethenyl)-6-[4-(4-ethoxy-2,6-difluorophenyl)-2-fluorophenyl]-1-fluoronaphthalene
CID 139856152
6-(4-but-2-enoxy-2-fluorophenyl)-2-(2,2-difluoroethenyl)-1,3,8-trifluoronaphthalene
CID 139855515
2-[2-[3,5-difluoro-4-(trifluoromethyl)phenyl]ethyl]-6-(4-ethoxy-2-fluorophenyl)-1-fluoronaphthalene
CID 139873269
2-(2,2-difluoroethenyl)-6-[4-[2,6-difluoro-4-[(E)-pent-3-enyl]phenyl]-2-fluorophenyl]-1-fluoronaphthalene
CID 139855676
6-[4-(2,6-difluoro-4-pentylphenyl)-2-fluorophenyl]-1,2,3-trifluoronaphthalene
CID 139846752

Frequently Asked Questions

What is the IUPAC name of 6-[4-(4-but-2-enoxy-2,6-difluorophenyl)-2-fluorophenyl]-1,3-difluoro-2-(trifluoromethyl)naphthalene?
The IUPAC name of 6-[4-(4-but-2-enoxy-2,6-difluorophenyl)-2-fluorophenyl]-1,3-difluoro-2-(trifluoromethyl)naphthalene (CID 139856044) is 6-[4-(4-but-2-enoxy-2,6-difluorophenyl)-2-fluorophenyl]-1,3-difluoro-2-(trifluoromethyl)naphthalene.
What is the SMILES notation for 6-[4-(4-but-2-enoxy-2,6-difluorophenyl)-2-fluorophenyl]-1,3-difluoro-2-(trifluoromethyl)naphthalene?
The canonical SMILES for 6-[4-(4-but-2-enoxy-2,6-difluorophenyl)-2-fluorophenyl]-1,3-difluoro-2-(trifluoromethyl)naphthalene is CC=CCOc1cc(F)c(-c2ccc(-c3ccc4c(F)c(C(F)(F)F)c(F)cc4c3)c(F)c2)c(F)c1.
What is the InChIKey of 6-[4-(4-but-2-enoxy-2,6-difluorophenyl)-2-fluorophenyl]-1,3-difluoro-2-(trifluoromethyl)naphthalene?
The InChIKey is PHKJNRURAUYQRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H16F8O/c1-2-3-8-36-17-12-21(29)24(22(30)13-17)15-5-6-18(20(28)10-15)14-4-7-19-16(9-14)11-23(31)25(26(19)32)27(33,34)35/h2-7,9-13H,8H2,1H3.
What are the key properties of 6-[4-(4-but-2-enoxy-2,6-difluorophenyl)-2-fluorophenyl]-1,3-difluoro-2-(trifluoromethyl)naphthalene?
6-[4-(4-but-2-enoxy-2,6-difluorophenyl)-2-fluorophenyl]-1,3-difluoro-2-(trifluoromethyl)naphthalene has a molecular weight of 508.41 g/mol, XLogP of 8.84, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-(4-but-2-enoxy-2,6-difluorophenyl)-2-fluorophenyl]-1,3-difluoro-2-(trifluoromethyl)naphthalene is sourced from PubChem (CID 139856044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).