1-fluoro-6-(2-fluoro-4-pentylphenyl)-2-(trifluoromethyl)naphthalene

C22H19F5 — CID 139856344

IUPAC1-fluoro-6-(2-fluoro-4-pentylphenyl)-2-(trifluoromethyl)naphthalene
SMILESCCCCCc1ccc(-c2ccc3c(F)c(C(F)(F)F)ccc3c2)c(F)c1
InChIInChI=1S/C22H19F5/c1-2-3-4-5-14-6-9-17(20(23)12-14)15-7-10-18-16(13-15)8-11-19(21(18)24)22(25,26)27/h6-13H,2-5H2,1H3
InChIKeyWNDPEUFBQRLKKP-UHFFFAOYSA-N
MW378.38 g/mol
LogP7.54
Rot. Bonds5

About 1-fluoro-6-(2-fluoro-4-pentylphenyl)-2-(trifluoromethyl)naphthalene

1-fluoro-6-(2-fluoro-4-pentylphenyl)-2-(trifluoromethyl)naphthalene (PubChem CID 139856344) has the molecular formula C22H19F5 and a molecular weight of 378.38 g/mol. Its IUPAC name is 1-fluoro-6-(2-fluoro-4-pentylphenyl)-2-(trifluoromethyl)naphthalene.

Molecular Properties

Compound Name1-fluoro-6-(2-fluoro-4-pentylphenyl)-2-(trifluoromethyl)naphthalene
PubChem CID139856344
Molecular FormulaC22H19F5
Molecular Weight378.38 g/mol
Exact Mass378.14
IUPAC Name1-fluoro-6-(2-fluoro-4-pentylphenyl)-2-(trifluoromethyl)naphthalene
SMILESCCCCCc1ccc(-c2ccc3c(F)c(C(F)(F)F)ccc3c2)c(F)c1
InChIInChI=1S/C22H19F5/c1-2-3-4-5-14-6-9-17(20(23)12-14)15-7-10-18-16(13-15)8-11-19(21(18)24)22(25,26)27/h6-13H,2-5H2,1H3
InChIKeyWNDPEUFBQRLKKP-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

1-fluoro-6-[2-fluoro-4-(2-fluoro-4-pentylphenyl)phenyl]-2-(trifluoromethyl)naphthalene
CID 139856614
1,2-difluoro-6-(2-fluoro-4-heptylphenyl)naphthalene
CID 139847108
1-fluoro-6-(2-fluoro-4-pentylphenyl)-2-(2,2,2-trifluoroethoxy)naphthalene
CID 139855410
6-(4-butyl-2-fluorophenyl)-2-[2-[3,5-difluoro-4-(trifluoromethyl)phenyl]ethyl]-1-fluoronaphthalene
CID 139874635
2-(2,2-difluoroethenyl)-1-fluoro-6-[2-fluoro-4-(2-fluoro-4-pentylphenyl)phenyl]naphthalene
CID 139855966
1-fluoro-2-[3-fluoro-4-(trifluoromethyl)phenyl]-6-[2-(4-hexylphenyl)ethynyl]naphthalene
CID 139850494
6-[2,6-difluoro-4-(2-fluoro-4-pentylphenyl)phenyl]-1-fluoro-2-(2,2,2-trifluoroethoxy)naphthalene
CID 139856403
2,3-difluoro-6-(2-fluoro-4-hexylphenyl)naphthalene
CID 139847283
6-[4-(4-butyl-2-fluorophenyl)-2-fluorophenyl]-1,2,3-trifluoronaphthalene
CID 139847281
2-[5-fluoro-6-[2-[3-fluoro-4-(trifluoromethyl)phenyl]ethyl]naphthalen-2-yl]-5-heptylpyridine
CID 139874836
6-[4-(2,6-difluoro-4-pentylphenyl)-2-fluorophenyl]-1,2,3-trifluoronaphthalene
CID 139846752
3-fluoro-7-pentyl-2-[4-(trifluoromethyl)phenyl]phenanthrene
CID 139884136

Frequently Asked Questions

What is the IUPAC name of 1-fluoro-6-(2-fluoro-4-pentylphenyl)-2-(trifluoromethyl)naphthalene?
The IUPAC name of 1-fluoro-6-(2-fluoro-4-pentylphenyl)-2-(trifluoromethyl)naphthalene (CID 139856344) is 1-fluoro-6-(2-fluoro-4-pentylphenyl)-2-(trifluoromethyl)naphthalene.
What is the SMILES notation for 1-fluoro-6-(2-fluoro-4-pentylphenyl)-2-(trifluoromethyl)naphthalene?
The canonical SMILES for 1-fluoro-6-(2-fluoro-4-pentylphenyl)-2-(trifluoromethyl)naphthalene is CCCCCc1ccc(-c2ccc3c(F)c(C(F)(F)F)ccc3c2)c(F)c1.
What is the InChIKey of 1-fluoro-6-(2-fluoro-4-pentylphenyl)-2-(trifluoromethyl)naphthalene?
The InChIKey is WNDPEUFBQRLKKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19F5/c1-2-3-4-5-14-6-9-17(20(23)12-14)15-7-10-18-16(13-15)8-11-19(21(18)24)22(25,26)27/h6-13H,2-5H2,1H3.
What are the key properties of 1-fluoro-6-(2-fluoro-4-pentylphenyl)-2-(trifluoromethyl)naphthalene?
1-fluoro-6-(2-fluoro-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-fluoro-6-(2-fluoro-4-pentylphenyl)-2-(trifluoromethyl)naphthalene is sourced from PubChem (CID 139856344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).