6-but-3-enyl-1-fluoro-2-[3-fluoro-4-[2-[3-fluoro-4-(trifluoromethyl)phenyl]phenyl]phenyl]naphthalene

C33H22F6 — CID 87488663

IUPAC6-but-3-enyl-1-fluoro-2-[3-fluoro-4-[2-[3-fluoro-4-(trifluoromethyl)phenyl]phenyl]phenyl]naphthalene
SMILESC=CCCc1ccc2c(F)c(-c3ccc(-c4ccccc4-c4ccc(C(F)(F)F)c(F)c4)c(F)c3)ccc2c1
InChIInChI=1S/C33H22F6/c1-2-3-6-20-9-13-25-21(17-20)10-14-26(32(25)36)23-11-15-28(30(34)18-23)27-8-5-4-7-24(27)22-12-16-29(31(35)19-22)33(37,38)39/h2,4-5,7-19H,1,3,6H2
InChIKeyLXTPHWJJDXTYKG-UHFFFAOYSA-N
MW532.53 g/mol
LogP10.40
Rot. Bonds6

About 6-but-3-enyl-1-fluoro-2-[3-fluoro-4-[2-[3-fluoro-4-(trifluoromethyl)phenyl]phenyl]phenyl]naphthalene

6-but-3-enyl-1-fluoro-2-[3-fluoro-4-[2-[3-fluoro-4-(trifluoromethyl)phenyl]phenyl]phenyl]naphthalene (PubChem CID 87488663) has the molecular formula C33H22F6 and a molecular weight of 532.53 g/mol. Its IUPAC name is 6-but-3-enyl-1-fluoro-2-[3-fluoro-4-[2-[3-fluoro-4-(trifluoromethyl)phenyl]phenyl]phenyl]naphthalene.

Molecular Properties

Compound Name6-but-3-enyl-1-fluoro-2-[3-fluoro-4-[2-[3-fluoro-4-(trifluoromethyl)phenyl]phenyl]phenyl]naphthalene
PubChem CID87488663
Molecular FormulaC33H22F6
Molecular Weight532.53 g/mol
Exact Mass532.16
IUPAC Name6-but-3-enyl-1-fluoro-2-[3-fluoro-4-[2-[3-fluoro-4-(trifluoromethyl)phenyl]phenyl]phenyl]naphthalene
SMILESC=CCCc1ccc2c(F)c(-c3ccc(-c4ccccc4-c4ccc(C(F)(F)F)c(F)c4)c(F)c3)ccc2c1
InChIInChI=1S/C33H22F6/c1-2-3-6-20-9-13-25-21(17-20)10-14-26(32(25)36)23-11-15-28(30(34)18-23)27-8-5-4-7-24(27)22-12-16-29(31(35)19-22)33(37,38)39/h2,4-5,7-19H,1,3,6H2
InChIKeyLXTPHWJJDXTYKG-UHFFFAOYSA-N
XLogP10.40
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.53
LogP ≤ 510.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

6-but-3-enyl-2-[4-[2-[3,5-difluoro-4-(trifluoromethyl)phenyl]phenyl]-3,5-difluorophenyl]-1-fluoronaphthalene
CID 87488708
2-but-3-enyl-6-[3,5-difluoro-4-[3-fluoro-4-[2-(trifluoromethyl)phenyl]phenyl]phenyl]naphthalene
CID 87933948
6-(4-but-3-enylphenyl)-1-fluoro-2-(trifluoromethyl)naphthalene
CID 139855517
4-(4-but-3-enylphenyl)-2-fluoro-1-(trifluoromethyl)benzene
CID 139764150
2-but-3-enyl-6-[4-[2-[3,5-difluoro-4-(trifluoromethyl)phenyl]phenyl]-3-fluorophenyl]naphthalene;2-ethyl-6-[3-fluoro-4-(4-methoxyphenyl)phenyl]naphthalene
CID 159973625
1-fluoro-6-[2-fluoro-4-[(E)-pent-3-enyl]phenyl]-2-[2-[3-fluoro-4-(trifluoromethyl)phenyl]ethyl]naphthalene
CID 139871419
2-but-3-enyl-6-[4-[4-[3,5-difluoro-4-(trifluoromethyl)phenyl]phenyl]phenyl]naphthalene
CID 68533355
6-(4-but-3-enyl-2-fluorophenyl)-1-fluoro-2-[2-(4-fluorophenyl)ethyl]naphthalene
CID 139875167
1-(4-but-3-enylphenyl)-4-[difluoro-[3-fluoro-4-(trifluoromethyl)phenoxy]methyl]-2,3-difluorobenzene
CID 118592670
6-(4-but-3-enyl-2-fluorophenyl)-1-fluoro-2-[2-[4-(2,2,2-trifluoroethoxy)phenyl]ethyl]naphthalene
CID 139872752
1-fluoro-6-[2-fluoro-4-(2-fluoro-4-pentylphenyl)phenyl]-2-(trifluoromethyl)naphthalene
CID 139856614
6-(4-but-3-enylphenyl)-2-[2-[3,5-difluoro-4-(trifluoromethyl)phenyl]ethyl]-1-fluoronaphthalene
CID 139873017

Frequently Asked Questions

What is the IUPAC name of 6-but-3-enyl-1-fluoro-2-[3-fluoro-4-[2-[3-fluoro-4-(trifluoromethyl)phenyl]phenyl]phenyl]naphthalene?
The IUPAC name of 6-but-3-enyl-1-fluoro-2-[3-fluoro-4-[2-[3-fluoro-4-(trifluoromethyl)phenyl]phenyl]phenyl]naphthalene (CID 87488663) is 6-but-3-enyl-1-fluoro-2-[3-fluoro-4-[2-[3-fluoro-4-(trifluoromethyl)phenyl]phenyl]phenyl]naphthalene.
What is the SMILES notation for 6-but-3-enyl-1-fluoro-2-[3-fluoro-4-[2-[3-fluoro-4-(trifluoromethyl)phenyl]phenyl]phenyl]naphthalene?
The canonical SMILES for 6-but-3-enyl-1-fluoro-2-[3-fluoro-4-[2-[3-fluoro-4-(trifluoromethyl)phenyl]phenyl]phenyl]naphthalene is C=CCCc1ccc2c(F)c(-c3ccc(-c4ccccc4-c4ccc(C(F)(F)F)c(F)c4)c(F)c3)ccc2c1.
What is the InChIKey of 6-but-3-enyl-1-fluoro-2-[3-fluoro-4-[2-[3-fluoro-4-(trifluoromethyl)phenyl]phenyl]phenyl]naphthalene?
The InChIKey is LXTPHWJJDXTYKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H22F6/c1-2-3-6-20-9-13-25-21(17-20)10-14-26(32(25)36)23-11-15-28(30(34)18-23)27-8-5-4-7-24(27)22-12-16-29(31(35)19-22)33(37,38)39/h2,4-5,7-19H,1,3,6H2.
What are the key properties of 6-but-3-enyl-1-fluoro-2-[3-fluoro-4-[2-[3-fluoro-4-(trifluoromethyl)phenyl]phenyl]phenyl]naphthalene?
6-but-3-enyl-1-fluoro-2-[3-fluoro-4-[2-[3-fluoro-4-(trifluoromethyl)phenyl]phenyl]phenyl]naphthalene has a molecular weight of 532.53 g/mol, XLogP of 10.40, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 6-but-3-enyl-1-fluoro-2-[3-fluoro-4-[2-[3-fluoro-4-(trifluoromethyl)phenyl]phenyl]phenyl]naphthalene is sourced from PubChem (CID 87488663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).