1,3-difluoro-6-(4-pentylphenyl)-2-(trifluoromethyl)naphthalene

C22H19F5 — CID 139855742

IUPAC1,3-difluoro-6-(4-pentylphenyl)-2-(trifluoromethyl)naphthalene
SMILESCCCCCc1ccc(-c2ccc3c(F)c(C(F)(F)F)c(F)cc3c2)cc1
InChIInChI=1S/C22H19F5/c1-2-3-4-5-14-6-8-15(9-7-14)16-10-11-18-17(12-16)13-19(23)20(21(18)24)22(25,26)27/h6-13H,2-5H2,1H3
InChIKeySTSKFPOMKMVXTH-UHFFFAOYSA-N
MW378.38 g/mol
LogP7.54
Rot. Bonds5

About 1,3-difluoro-6-(4-pentylphenyl)-2-(trifluoromethyl)naphthalene

1,3-difluoro-6-(4-pentylphenyl)-2-(trifluoromethyl)naphthalene (PubChem CID 139855742) has the molecular formula C22H19F5 and a molecular weight of 378.38 g/mol. Its IUPAC name is 1,3-difluoro-6-(4-pentylphenyl)-2-(trifluoromethyl)naphthalene.

Molecular Properties

Compound Name1,3-difluoro-6-(4-pentylphenyl)-2-(trifluoromethyl)naphthalene
PubChem CID139855742
Molecular FormulaC22H19F5
Molecular Weight378.38 g/mol
Exact Mass378.14
IUPAC Name1,3-difluoro-6-(4-pentylphenyl)-2-(trifluoromethyl)naphthalene
SMILESCCCCCc1ccc(-c2ccc3c(F)c(C(F)(F)F)c(F)cc3c2)cc1
InChIInChI=1S/C22H19F5/c1-2-3-4-5-14-6-8-15(9-7-14)16-10-11-18-17(12-16)13-19(23)20(21(18)24)22(25,26)27/h6-13H,2-5H2,1H3
InChIKeySTSKFPOMKMVXTH-UHFFFAOYSA-N
XLogP7.54
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.38
LogP ≤ 57.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

6-[2-(2,6-difluoro-4-pentylphenyl)ethyl]-1,3-difluoro-2-(trifluoromethyl)naphthalene
CID 139856361
6-[[2,6-difluoro-4-[4-(4-pentylphenyl)phenyl]phenyl]-difluoromethoxy]-1,2,3-trifluoronaphthalene
CID 134554735
1,2-difluoro-6-(4-hexylphenyl)naphthalene
CID 139846673
[5,7-difluoro-6-(trifluoromethyl)naphthalen-2-yl] 4-heptylbenzoate
CID 139856181
1-fluoro-6-(4-pentylphenyl)-2-[2-[4-(trifluoromethyl)phenyl]ethyl]naphthalene
CID 139873693
1,3-difluoro-6-(4-propylphenyl)-2-(2,2,2-trifluoroethoxy)naphthalene
CID 139855391
1,3,8-trifluoro-6-(4-heptylphenyl)-2-(2,2,2-trifluoroethoxy)naphthalene
CID 139855963
1,3-difluoro-6-[4-(4-propylcyclohexyl)phenyl]-2-(trifluoromethyl)naphthalene
CID 139856331
1,3-difluoro-6-[2-(2-fluoro-4-propylphenyl)ethyl]-2-(trifluoromethyl)naphthalene
CID 139856544
1,3-difluoro-5-[2-[2-fluoro-4-(4-pentylphenyl)phenyl]ethynyl]-2-(trifluoromethyl)benzene
CID 144975667
2-[2-[3,5-difluoro-4-(trifluoromethyl)phenyl]ethynyl]-1-fluoro-6-[2-(4-heptylphenyl)ethyl]naphthalene
CID 139851602
2-[2-[3,5-difluoro-4-(trifluoromethyl)phenyl]ethynyl]-1-fluoro-6-[2-(4-hexylphenyl)ethyl]naphthalene
CID 139851403

Frequently Asked Questions

What is the IUPAC name of 1,3-difluoro-6-(4-pentylphenyl)-2-(trifluoromethyl)naphthalene?
The IUPAC name of 1,3-difluoro-6-(4-pentylphenyl)-2-(trifluoromethyl)naphthalene (CID 139855742) is 1,3-difluoro-6-(4-pentylphenyl)-2-(trifluoromethyl)naphthalene.
What is the SMILES notation for 1,3-difluoro-6-(4-pentylphenyl)-2-(trifluoromethyl)naphthalene?
The canonical SMILES for 1,3-difluoro-6-(4-pentylphenyl)-2-(trifluoromethyl)naphthalene is CCCCCc1ccc(-c2ccc3c(F)c(C(F)(F)F)c(F)cc3c2)cc1.
What is the InChIKey of 1,3-difluoro-6-(4-pentylphenyl)-2-(trifluoromethyl)naphthalene?
The InChIKey is STSKFPOMKMVXTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19F5/c1-2-3-4-5-14-6-8-15(9-7-14)16-10-11-18-17(12-16)13-19(23)20(21(18)24)22(25,26)27/h6-13H,2-5H2,1H3.
What are the key properties of 1,3-difluoro-6-(4-pentylphenyl)-2-(trifluoromethyl)naphthalene?
1,3-difluoro-6-(4-pentylphenyl)-2-(trifluoromethyl)naphthalene has a molecular weight of 378.38 g/mol, XLogP of 7.54, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-difluoro-6-(4-pentylphenyl)-2-(trifluoromethyl)naphthalene is sourced from PubChem (CID 139855742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).