1-fluoro-2-[3-fluoro-4-(trifluoromethoxy)phenyl]-6-[2-(4-propylphenyl)ethynyl]naphthalene

C28H19F5O — CID 139850801

IUPAC1-fluoro-2-[3-fluoro-4-(trifluoromethoxy)phenyl]-6-[2-(4-propylphenyl)ethynyl]naphthalene
SMILESCCCc1ccc(C#Cc2ccc3c(F)c(-c4ccc(OC(F)(F)F)c(F)c4)ccc3c2)cc1
InChIInChI=1S/C28H19F5O/c1-2-3-18-4-6-19(7-5-18)8-9-20-10-13-23-21(16-20)11-14-24(27(23)30)22-12-15-26(25(29)17-22)34-28(31,32)33/h4-7,10-17H,2-3H2,1H3
InChIKeyMTBZOXYDZZVGHW-UHFFFAOYSA-N
MW466.45 g/mol
LogP8.04
Rot. Bonds4

About 1-fluoro-2-[3-fluoro-4-(trifluoromethoxy)phenyl]-6-[2-(4-propylphenyl)ethynyl]naphthalene

1-fluoro-2-[3-fluoro-4-(trifluoromethoxy)phenyl]-6-[2-(4-propylphenyl)ethynyl]naphthalene (PubChem CID 139850801) has the molecular formula C28H19F5O and a molecular weight of 466.45 g/mol. Its IUPAC name is 1-fluoro-2-[3-fluoro-4-(trifluoromethoxy)phenyl]-6-[2-(4-propylphenyl)ethynyl]naphthalene.

Molecular Properties

Compound Name1-fluoro-2-[3-fluoro-4-(trifluoromethoxy)phenyl]-6-[2-(4-propylphenyl)ethynyl]naphthalene
PubChem CID139850801
Molecular FormulaC28H19F5O
Molecular Weight466.45 g/mol
Exact Mass466.14
IUPAC Name1-fluoro-2-[3-fluoro-4-(trifluoromethoxy)phenyl]-6-[2-(4-propylphenyl)ethynyl]naphthalene
SMILESCCCc1ccc(C#Cc2ccc3c(F)c(-c4ccc(OC(F)(F)F)c(F)c4)ccc3c2)cc1
InChIInChI=1S/C28H19F5O/c1-2-3-18-4-6-19(7-5-18)8-9-20-10-13-23-21(16-20)11-14-24(27(23)30)22-12-15-26(25(29)17-22)34-28(31,32)33/h4-7,10-17H,2-3H2,1H3
InChIKeyMTBZOXYDZZVGHW-UHFFFAOYSA-N
XLogP8.04
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.45
LogP ≤ 58.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-fluoro-6-[2-(4-propylphenyl)ethynyl]-2-[2-[4-(trifluoromethoxy)phenyl]ethynyl]naphthalene
CID 139850671
1-fluoro-6-[2-(4-heptylphenyl)ethynyl]-2-[4-(trifluoromethoxy)phenyl]naphthalene
CID 139850527
4-[1-fluoro-6-[2-(4-propylphenyl)ethynyl]naphthalen-2-yl]benzonitrile
CID 139850430
2-fluoro-1-[3-fluoro-4-(trifluoromethoxy)phenyl]-4-[4-(4-propylphenyl)phenyl]benzene
CID 118474676
2,3-difluoro-1-[3-fluoro-4-(trifluoromethoxy)phenyl]-4-[2-(4-propylphenyl)ethyl]benzene
CID 118858642
1-fluoro-2-[3-fluoro-4-(trifluoromethyl)phenyl]-6-[2-(4-hexylphenyl)ethynyl]naphthalene
CID 139850494
6-[2-(4-butylphenyl)ethynyl]-2-(4-chloro-3-fluorophenyl)-1-fluoronaphthalene
CID 139850668
1-fluoro-2-[3-fluoro-4-(trifluoromethoxy)phenyl]-6-methylnaphthalene
CID 23565854
1-fluoro-2-(4-heptylphenyl)-6-[2-(4-heptylphenyl)ethynyl]naphthalene
CID 139876950
1-fluoro-6-[2-(4-hexylphenyl)ethynyl]-2-(4-pentylphenyl)naphthalene
CID 139876040
6-[2-(4-butylphenyl)ethynyl]-1-fluoro-2-[4-(trifluoromethyl)phenyl]naphthalene
CID 139850769
6-[2-(4-butylphenyl)ethynyl]-2-(4-chlorophenyl)-1-fluoronaphthalene
CID 139850745

Frequently Asked Questions

What is the IUPAC name of 1-fluoro-2-[3-fluoro-4-(trifluoromethoxy)phenyl]-6-[2-(4-propylphenyl)ethynyl]naphthalene?
The IUPAC name of 1-fluoro-2-[3-fluoro-4-(trifluoromethoxy)phenyl]-6-[2-(4-propylphenyl)ethynyl]naphthalene (CID 139850801) is 1-fluoro-2-[3-fluoro-4-(trifluoromethoxy)phenyl]-6-[2-(4-propylphenyl)ethynyl]naphthalene.
What is the SMILES notation for 1-fluoro-2-[3-fluoro-4-(trifluoromethoxy)phenyl]-6-[2-(4-propylphenyl)ethynyl]naphthalene?
The canonical SMILES for 1-fluoro-2-[3-fluoro-4-(trifluoromethoxy)phenyl]-6-[2-(4-propylphenyl)ethynyl]naphthalene is CCCc1ccc(C#Cc2ccc3c(F)c(-c4ccc(OC(F)(F)F)c(F)c4)ccc3c2)cc1.
What is the InChIKey of 1-fluoro-2-[3-fluoro-4-(trifluoromethoxy)phenyl]-6-[2-(4-propylphenyl)ethynyl]naphthalene?
The InChIKey is MTBZOXYDZZVGHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H19F5O/c1-2-3-18-4-6-19(7-5-18)8-9-20-10-13-23-21(16-20)11-14-24(27(23)30)22-12-15-26(25(29)17-22)34-28(31,32)33/h4-7,10-17H,2-3H2,1H3.
What are the key properties of 1-fluoro-2-[3-fluoro-4-(trifluoromethoxy)phenyl]-6-[2-(4-propylphenyl)ethynyl]naphthalene?
1-fluoro-2-[3-fluoro-4-(trifluoromethoxy)phenyl]-6-[2-(4-propylphenyl)ethynyl]naphthalene has a molecular weight of 466.45 g/mol, XLogP of 8.04, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-fluoro-2-[3-fluoro-4-(trifluoromethoxy)phenyl]-6-[2-(4-propylphenyl)ethynyl]naphthalene is sourced from PubChem (CID 139850801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).