1,3,8-trifluoro-6-(4-heptylphenyl)-2-(2,2,2-trifluoroethoxy)naphthalene

C25H24F6O — CID 139855963

IUPAC1,3,8-trifluoro-6-(4-heptylphenyl)-2-(2,2,2-trifluoroethoxy)naphthalene
SMILESCCCCCCCc1ccc(-c2cc(F)c3c(F)c(OCC(F)(F)F)c(F)cc3c2)cc1
InChIInChI=1S/C25H24F6O/c1-2-3-4-5-6-7-16-8-10-17(11-9-16)18-12-19-14-21(27)24(32-15-25(29,30)31)23(28)22(19)20(26)13-18/h8-14H,2-7,15H2,1H3
InChIKeyMJNVNCMHVJHXSI-UHFFFAOYSA-N
MW454.45 g/mol
LogP8.38
Rot. Bonds9

About 1,3,8-trifluoro-6-(4-heptylphenyl)-2-(2,2,2-trifluoroethoxy)naphthalene

1,3,8-trifluoro-6-(4-heptylphenyl)-2-(2,2,2-trifluoroethoxy)naphthalene (PubChem CID 139855963) has the molecular formula C25H24F6O and a molecular weight of 454.45 g/mol. Its IUPAC name is 1,3,8-trifluoro-6-(4-heptylphenyl)-2-(2,2,2-trifluoroethoxy)naphthalene.

Molecular Properties

Compound Name1,3,8-trifluoro-6-(4-heptylphenyl)-2-(2,2,2-trifluoroethoxy)naphthalene
PubChem CID139855963
Molecular FormulaC25H24F6O
Molecular Weight454.45 g/mol
Exact Mass454.17
IUPAC Name1,3,8-trifluoro-6-(4-heptylphenyl)-2-(2,2,2-trifluoroethoxy)naphthalene
SMILESCCCCCCCc1ccc(-c2cc(F)c3c(F)c(OCC(F)(F)F)c(F)cc3c2)cc1
InChIInChI=1S/C25H24F6O/c1-2-3-4-5-6-7-16-8-10-17(11-9-16)18-12-19-14-21(27)24(32-15-25(29,30)31)23(28)22(19)20(26)13-18/h8-14H,2-7,15H2,1H3
InChIKeyMJNVNCMHVJHXSI-UHFFFAOYSA-N
XLogP8.38
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.45
LogP ≤ 58.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 1,3,8-trifluoro-6-(4-heptylphenyl)-2-(2,2,2-trifluoroethoxy)naphthalene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1,3-difluoro-6-(4-propylphenyl)-2-(2,2,2-trifluoroethoxy)naphthalene
CID 139855391
1,3,8-trifluoro-6-(4-prop-2-enoxyphenyl)-2-(2,2,2-trifluoroethoxy)naphthalene
CID 139855511
1,3-difluoro-6-(4-pentylphenyl)-2-(trifluoromethyl)naphthalene
CID 139855742
2-butoxy-1,3-difluoro-5-(4-pentylphenyl)benzene
CID 67842427
1,8-difluoro-6-(4-pentylphenyl)naphthalen-2-ol
CID 139849886
1-fluoro-6-(4-heptylphenyl)-2-[2-[4-(2,2,2-trifluoroethoxy)phenyl]ethyl]naphthalene
CID 139874489
6-(2,6-difluoro-4-hexylphenyl)-2-[2-[3,5-difluoro-4-(2,2,2-trifluoroethoxy)phenyl]ethyl]-1-fluoronaphthalene
CID 139875377
5-[4-[7-[4-(3,5-difluoro-4-pentylphenyl)phenyl]heptyl]phenyl]-1,3-difluoro-2-pentylbenzene
CID 121343129
2-[6-[2-[3,5-difluoro-4-(2,2,2-trifluoroethoxy)phenyl]ethyl]-5-fluoronaphthalen-2-yl]-5-heptylpyrimidine
CID 139874769
6-(2,6-difluoro-4-pentylphenyl)-1-fluoro-2-(2,2,2-trifluoroethoxy)naphthalene
CID 139856604
1-fluoro-6-(2-fluoro-4-pentylphenyl)-2-(2,2,2-trifluoroethoxy)naphthalene
CID 139855410
2-[2-[3,5-difluoro-4-(2,2,2-trifluoroethoxy)phenyl]ethyl]-1-fluoro-6-[2-(2-fluoro-4-pentylphenyl)ethyl]naphthalene
CID 139874454

Frequently Asked Questions

What is the IUPAC name of 1,3,8-trifluoro-6-(4-heptylphenyl)-2-(2,2,2-trifluoroethoxy)naphthalene?
The IUPAC name of 1,3,8-trifluoro-6-(4-heptylphenyl)-2-(2,2,2-trifluoroethoxy)naphthalene (CID 139855963) is 1,3,8-trifluoro-6-(4-heptylphenyl)-2-(2,2,2-trifluoroethoxy)naphthalene.
What is the SMILES notation for 1,3,8-trifluoro-6-(4-heptylphenyl)-2-(2,2,2-trifluoroethoxy)naphthalene?
The canonical SMILES for 1,3,8-trifluoro-6-(4-heptylphenyl)-2-(2,2,2-trifluoroethoxy)naphthalene is CCCCCCCc1ccc(-c2cc(F)c3c(F)c(OCC(F)(F)F)c(F)cc3c2)cc1.
What is the InChIKey of 1,3,8-trifluoro-6-(4-heptylphenyl)-2-(2,2,2-trifluoroethoxy)naphthalene?
The InChIKey is MJNVNCMHVJHXSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24F6O/c1-2-3-4-5-6-7-16-8-10-17(11-9-16)18-12-19-14-21(27)24(32-15-25(29,30)31)23(28)22(19)20(26)13-18/h8-14H,2-7,15H2,1H3.
What are the key properties of 1,3,8-trifluoro-6-(4-heptylphenyl)-2-(2,2,2-trifluoroethoxy)naphthalene?
1,3,8-trifluoro-6-(4-heptylphenyl)-2-(2,2,2-trifluoroethoxy)naphthalene has a molecular weight of 454.45 g/mol, XLogP of 8.38, 9 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3,8-trifluoro-6-(4-heptylphenyl)-2-(2,2,2-trifluoroethoxy)naphthalene is sourced from PubChem (CID 139855963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).