8-fluoro-6-[2-fluoro-4-(4-pentylphenyl)phenyl]-2-(trifluoromethyl)-3,4-dihydro-2H-chromene

C27H25F5O — CID 58660714

IUPAC8-fluoro-6-[2-fluoro-4-(4-pentylphenyl)phenyl]-2-(trifluoromethyl)-3,4-dihydro-2H-chromene
SMILESCCCCCc1ccc(-c2ccc(-c3cc(F)c4c(c3)CCC(C(F)(F)F)O4)c(F)c2)cc1
InChIInChI=1S/C27H25F5O/c1-2-3-4-5-17-6-8-18(9-7-17)19-10-12-22(23(28)15-19)21-14-20-11-13-25(27(30,31)32)33-26(20)24(29)16-21/h6-10,12,14-16,25H,2-5,11,13H2,1H3
InChIKeyHLFQYXORHOLZAH-UHFFFAOYSA-N
MW460.49 g/mol
LogP8.29
Rot. Bonds6

About 8-fluoro-6-[2-fluoro-4-(4-pentylphenyl)phenyl]-2-(trifluoromethyl)-3,4-dihydro-2H-chromene

8-fluoro-6-[2-fluoro-4-(4-pentylphenyl)phenyl]-2-(trifluoromethyl)-3,4-dihydro-2H-chromene (PubChem CID 58660714) has the molecular formula C27H25F5O and a molecular weight of 460.49 g/mol. Its IUPAC name is 8-fluoro-6-[2-fluoro-4-(4-pentylphenyl)phenyl]-2-(trifluoromethyl)-3,4-dihydro-2H-chromene.

Molecular Properties

Compound Name8-fluoro-6-[2-fluoro-4-(4-pentylphenyl)phenyl]-2-(trifluoromethyl)-3,4-dihydro-2H-chromene
PubChem CID58660714
Molecular FormulaC27H25F5O
Molecular Weight460.49 g/mol
Exact Mass460.18
IUPAC Name8-fluoro-6-[2-fluoro-4-(4-pentylphenyl)phenyl]-2-(trifluoromethyl)-3,4-dihydro-2H-chromene
SMILESCCCCCc1ccc(-c2ccc(-c3cc(F)c4c(c3)CCC(C(F)(F)F)O4)c(F)c2)cc1
InChIInChI=1S/C27H25F5O/c1-2-3-4-5-17-6-8-18(9-7-17)19-10-12-22(23(28)15-19)21-14-20-11-13-25(27(30,31)32)33-26(20)24(29)16-21/h6-10,12,14-16,25H,2-5,11,13H2,1H3
InChIKeyHLFQYXORHOLZAH-UHFFFAOYSA-N
XLogP8.29
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.49
LogP ≤ 58.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

6-[2,6-difluoro-4-(4-pentylphenyl)phenyl]-2-(trifluoromethyl)-3,4-dihydro-2H-chromene
CID 58660495
2,6-difluoro-4-[2-fluoro-4-(4-pentylphenyl)phenyl]phenol
CID 139457352
2-fluoro-4-[3-fluoro-4-(4-pentylphenyl)phenyl]-1-(4-propylphenyl)benzene
CID 59547087
2-fluoro-4-[2-fluoro-4-(4-pentylphenyl)phenyl]aniline
CID 142281352
1,4-bis(4-butylphenyl)-2-fluorobenzene;1-(4-butylphenyl)-2-fluoro-4-(4-pentylphenyl)benzene;4-(4-butylphenyl)-2-fluoro-1-(4-pentylphenyl)benzene;1-(4-ethylphenyl)-2-fluoro-4-(4-pentylphenyl)benzene;2-fluoro-1,4-bis(4-pentylphenyl)benzene;2-fluoro-4-(4-pentylphenyl)-1-(4-propylphenyl)benzene
CID 167612803
2-[2-fluoro-4-(4-pentylphenyl)phenyl]-5-pentylthiophene
CID 170655021
2-[3,5-difluoro-4-(trifluoromethyl)phenyl]-7-heptyl-9,10-dihydrophenanthrene
CID 139883992
5-[4-[4-(4-butylphenyl)-2-fluorophenyl]-2-fluorophenyl]-1,2,3-trifluorobenzene;5-[4-[4-(4-ethylphenyl)-2-fluorophenyl]-2-fluorophenyl]-1,2,3-trifluorobenzene;1,2,3-trifluoro-5-[2-fluoro-4-[2-fluoro-4-(4-pentylphenyl)phenyl]phenyl]benzene;1,2,3-trifluoro-5-[2-fluoro-4-[2-fluoro-4-(4-propylphenyl)phenyl]phenyl]benzene
CID 159306638
2-[difluoro-[4-(trifluoromethoxy)phenoxy]methyl]-1,3-difluoro-5-[2-fluoro-4-(4-pentylphenyl)phenyl]benzene
CID 175685533
2-chloro-5-[[2,6-difluoro-4-[2-fluoro-4-[2-fluoro-4-(4-pentylphenyl)phenyl]phenyl]phenyl]-difluoromethoxy]-1,3-difluorobenzene
CID 59329393
2,4-difluoro-1-[3-fluoro-4-(4-pentylphenyl)phenyl]benzene
CID 165362771
1-[4-(4-tert-butylphenyl)-2-fluorophenyl]-4-(4-decylphenyl)-2,3-difluorobenzene
CID 101217410

Frequently Asked Questions

What is the IUPAC name of 8-fluoro-6-[2-fluoro-4-(4-pentylphenyl)phenyl]-2-(trifluoromethyl)-3,4-dihydro-2H-chromene?
The IUPAC name of 8-fluoro-6-[2-fluoro-4-(4-pentylphenyl)phenyl]-2-(trifluoromethyl)-3,4-dihydro-2H-chromene (CID 58660714) is 8-fluoro-6-[2-fluoro-4-(4-pentylphenyl)phenyl]-2-(trifluoromethyl)-3,4-dihydro-2H-chromene.
What is the SMILES notation for 8-fluoro-6-[2-fluoro-4-(4-pentylphenyl)phenyl]-2-(trifluoromethyl)-3,4-dihydro-2H-chromene?
The canonical SMILES for 8-fluoro-6-[2-fluoro-4-(4-pentylphenyl)phenyl]-2-(trifluoromethyl)-3,4-dihydro-2H-chromene is CCCCCc1ccc(-c2ccc(-c3cc(F)c4c(c3)CCC(C(F)(F)F)O4)c(F)c2)cc1.
What is the InChIKey of 8-fluoro-6-[2-fluoro-4-(4-pentylphenyl)phenyl]-2-(trifluoromethyl)-3,4-dihydro-2H-chromene?
The InChIKey is HLFQYXORHOLZAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25F5O/c1-2-3-4-5-17-6-8-18(9-7-17)19-10-12-22(23(28)15-19)21-14-20-11-13-25(27(30,31)32)33-26(20)24(29)16-21/h6-10,12,14-16,25H,2-5,11,13H2,1H3.
What are the key properties of 8-fluoro-6-[2-fluoro-4-(4-pentylphenyl)phenyl]-2-(trifluoromethyl)-3,4-dihydro-2H-chromene?
8-fluoro-6-[2-fluoro-4-(4-pentylphenyl)phenyl]-2-(trifluoromethyl)-3,4-dihydro-2H-chromene has a molecular weight of 460.49 g/mol, XLogP of 8.29, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 8-fluoro-6-[2-fluoro-4-(4-pentylphenyl)phenyl]-2-(trifluoromethyl)-3,4-dihydro-2H-chromene is sourced from PubChem (CID 58660714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).