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

C27H25F5O — CID 58660495

IUPAC6-[2,6-difluoro-4-(4-pentylphenyl)phenyl]-2-(trifluoromethyl)-3,4-dihydro-2H-chromene
SMILESCCCCCc1ccc(-c2cc(F)c(-c3ccc4c(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)21-15-22(28)26(23(29)16-21)20-10-12-24-19(14-20)11-13-25(33-24)27(30,31)32/h6-10,12,14-16,25H,2-5,11,13H2,1H3
InChIKeyXCNCSNOPLYVFOD-UHFFFAOYSA-N
MW460.49 g/mol
LogP8.29
Rot. Bonds6

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

6-[2,6-difluoro-4-(4-pentylphenyl)phenyl]-2-(trifluoromethyl)-3,4-dihydro-2H-chromene (PubChem CID 58660495) has the molecular formula C27H25F5O and a molecular weight of 460.49 g/mol. Its IUPAC name is 6-[2,6-difluoro-4-(4-pentylphenyl)phenyl]-2-(trifluoromethyl)-3,4-dihydro-2H-chromene.

Molecular Properties

Compound Name6-[2,6-difluoro-4-(4-pentylphenyl)phenyl]-2-(trifluoromethyl)-3,4-dihydro-2H-chromene
PubChem CID58660495
Molecular FormulaC27H25F5O
Molecular Weight460.49 g/mol
Exact Mass460.18
IUPAC Name6-[2,6-difluoro-4-(4-pentylphenyl)phenyl]-2-(trifluoromethyl)-3,4-dihydro-2H-chromene
SMILESCCCCCc1ccc(-c2cc(F)c(-c3ccc4c(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)21-15-22(28)26(23(29)16-21)20-10-12-24-19(14-20)11-13-25(33-24)27(30,31)32/h6-10,12,14-16,25H,2-5,11,13H2,1H3
InChIKeyXCNCSNOPLYVFOD-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

8-fluoro-6-[2-fluoro-4-(4-pentylphenyl)phenyl]-2-(trifluoromethyl)-3,4-dihydro-2H-chromene
CID 58660714
2-[3,5-difluoro-4-[(E)-3,3,3-trifluoroprop-1-enyl]phenyl]-1,3-difluoro-5-(4-pentylphenyl)benzene
CID 59247083
2-[3,5-difluoro-4-[(E)-3,3,3-trifluoroprop-1-enyl]phenyl]-1,3-difluoro-5-(4-heptylphenyl)benzene
CID 59247155
2-[2-(3,4-difluorophenyl)ethyl]-6-pentyl-3,4-dihydro-2H-chromene
CID 58660564
2-(4-chloro-3-fluorophenyl)-1,3-difluoro-5-[2-[4-[2-(4-heptylphenyl)ethyl]cyclohexyl]ethyl]benzene
CID 54363230
5-[4-[7-[4-(3,5-difluoro-4-pentylphenyl)phenyl]heptyl]phenyl]-1,3-difluoro-2-pentylbenzene
CID 121343129
2-(4-chloro-3-fluorophenyl)-5-[[2,6-difluoro-4-[4-(4-pentylphenyl)phenyl]phenyl]-difluoromethoxy]-1,3-difluorobenzene
CID 59328870
2-[3,5-difluoro-4-(trifluoromethyl)phenyl]-7-heptyl-9,10-dihydrophenanthrene
CID 139883992
2-chloro-1,3-difluoro-5-[4-[2-[4-(4-pentylphenyl)cyclohexyl]ethyl]phenyl]benzene
CID 54054903
1-chloro-5-[[2,6-difluoro-4-(4-hexylphenyl)phenyl]-difluoromethoxy]-2-[4-[3,5-difluoro-4-(trifluoromethyl)phenyl]-3,5-difluorophenyl]-3-fluorobenzene
CID 59583252
1,3-difluoro-5-isothiocyanato-2-[4-(4-pentylphenyl)phenyl]benzene
CID 163272910
2-fluoro-4-[4-(4-pentylphenyl)phenyl]-1-[(E)-3,3,3-trifluoroprop-1-enyl]benzene
CID 59247457

Frequently Asked Questions

What is the IUPAC name of 6-[2,6-difluoro-4-(4-pentylphenyl)phenyl]-2-(trifluoromethyl)-3,4-dihydro-2H-chromene?
The IUPAC name of 6-[2,6-difluoro-4-(4-pentylphenyl)phenyl]-2-(trifluoromethyl)-3,4-dihydro-2H-chromene (CID 58660495) is 6-[2,6-difluoro-4-(4-pentylphenyl)phenyl]-2-(trifluoromethyl)-3,4-dihydro-2H-chromene.
What is the SMILES notation for 6-[2,6-difluoro-4-(4-pentylphenyl)phenyl]-2-(trifluoromethyl)-3,4-dihydro-2H-chromene?
The canonical SMILES for 6-[2,6-difluoro-4-(4-pentylphenyl)phenyl]-2-(trifluoromethyl)-3,4-dihydro-2H-chromene is CCCCCc1ccc(-c2cc(F)c(-c3ccc4c(c3)CCC(C(F)(F)F)O4)c(F)c2)cc1.
What is the InChIKey of 6-[2,6-difluoro-4-(4-pentylphenyl)phenyl]-2-(trifluoromethyl)-3,4-dihydro-2H-chromene?
The InChIKey is XCNCSNOPLYVFOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25F5O/c1-2-3-4-5-17-6-8-18(9-7-17)21-15-22(28)26(23(29)16-21)20-10-12-24-19(14-20)11-13-25(33-24)27(30,31)32/h6-10,12,14-16,25H,2-5,11,13H2,1H3.
What are the key properties of 6-[2,6-difluoro-4-(4-pentylphenyl)phenyl]-2-(trifluoromethyl)-3,4-dihydro-2H-chromene?
6-[2,6-difluoro-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 6-[2,6-difluoro-4-(4-pentylphenyl)phenyl]-2-(trifluoromethyl)-3,4-dihydro-2H-chromene is sourced from PubChem (CID 58660495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).