1-fluoro-7-hexyl-2-(3,4,5-trifluorophenyl)-9,10-dihydrophenanthrene

C26H24F4 — CID 139883671

IUPAC1-fluoro-7-hexyl-2-(3,4,5-trifluorophenyl)-9,10-dihydrophenanthrene
SMILESCCCCCCc1ccc2c(c1)CCc1c-2ccc(-c2cc(F)c(F)c(F)c2)c1F
InChIInChI=1S/C26H24F4/c1-2-3-4-5-6-16-7-9-19-17(13-16)8-10-22-21(19)12-11-20(25(22)29)18-14-23(27)26(30)24(28)15-18/h7,9,11-15H,2-6,8,10H2,1H3
InChIKeyGRDSWAPGSXQFFL-UHFFFAOYSA-N
MW412.47 g/mol
LogP7.80
Rot. Bonds6

About 1-fluoro-7-hexyl-2-(3,4,5-trifluorophenyl)-9,10-dihydrophenanthrene

1-fluoro-7-hexyl-2-(3,4,5-trifluorophenyl)-9,10-dihydrophenanthrene (PubChem CID 139883671) has the molecular formula C26H24F4 and a molecular weight of 412.47 g/mol. Its IUPAC name is 1-fluoro-7-hexyl-2-(3,4,5-trifluorophenyl)-9,10-dihydrophenanthrene.

Molecular Properties

Compound Name1-fluoro-7-hexyl-2-(3,4,5-trifluorophenyl)-9,10-dihydrophenanthrene
PubChem CID139883671
Molecular FormulaC26H24F4
Molecular Weight412.47 g/mol
Exact Mass412.18
IUPAC Name1-fluoro-7-hexyl-2-(3,4,5-trifluorophenyl)-9,10-dihydrophenanthrene
SMILESCCCCCCc1ccc2c(c1)CCc1c-2ccc(-c2cc(F)c(F)c(F)c2)c1F
InChIInChI=1S/C26H24F4/c1-2-3-4-5-6-16-7-9-19-17(13-16)8-10-22-21(19)12-11-20(25(22)29)18-14-23(27)26(30)24(28)15-18/h7,9,11-15H,2-6,8,10H2,1H3
InChIKeyGRDSWAPGSXQFFL-UHFFFAOYSA-N
XLogP7.80
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.47
LogP ≤ 57.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

2-[4-(difluoromethoxy)phenyl]-1-fluoro-7-hexyl-9,10-dihydrophenanthrene
CID 139884041
2-(3,4-difluorophenyl)-1-fluoro-7-heptyl-9H-fluorene
CID 139883894
2-hexyl-7-[2-(3,4,5-trifluorophenyl)ethynyl]-9,10-dihydrophenanthrene
CID 139883306
2-[3,5-difluoro-4-(trifluoromethoxy)phenyl]-1-fluoro-7-hexyl-9H-fluorene
CID 139883973
1-fluoro-7-heptyl-2-(3,4,5-trifluorophenyl)phenanthrene
CID 139884077
2-[3,5-difluoro-4-(trifluoromethyl)phenyl]-7-heptyl-9,10-dihydrophenanthrene
CID 139883992
2-fluoro-4-(1-fluoro-7-heptyl-9H-fluoren-2-yl)benzonitrile
CID 22045515
2-(3,4-difluorophenyl)-7-ethyl-1-fluoro-9,10-dihydrophenanthrene
CID 139884423
2-[2,3-difluoro-4-(3,4,5-trifluorophenyl)phenyl]-5-pentylpyrimidine
CID 118593450
7-ethyl-1-fluoro-2-(3,4,5-trifluorophenyl)-9H-fluorene
CID 139883301
2-[2,3-difluoro-4-(3,4,5-trifluorophenyl)phenyl]-5-(5-pentylpyrimidin-2-yl)pyrimidine
CID 118593544
5-fluoro-2-hexyl-6-(3,4,5-trifluorophenyl)-1,4-dihydronaphthalene
CID 139960719

Frequently Asked Questions

What is the IUPAC name of 1-fluoro-7-hexyl-2-(3,4,5-trifluorophenyl)-9,10-dihydrophenanthrene?
The IUPAC name of 1-fluoro-7-hexyl-2-(3,4,5-trifluorophenyl)-9,10-dihydrophenanthrene (CID 139883671) is 1-fluoro-7-hexyl-2-(3,4,5-trifluorophenyl)-9,10-dihydrophenanthrene.
What is the SMILES notation for 1-fluoro-7-hexyl-2-(3,4,5-trifluorophenyl)-9,10-dihydrophenanthrene?
The canonical SMILES for 1-fluoro-7-hexyl-2-(3,4,5-trifluorophenyl)-9,10-dihydrophenanthrene is CCCCCCc1ccc2c(c1)CCc1c-2ccc(-c2cc(F)c(F)c(F)c2)c1F.
What is the InChIKey of 1-fluoro-7-hexyl-2-(3,4,5-trifluorophenyl)-9,10-dihydrophenanthrene?
The InChIKey is GRDSWAPGSXQFFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24F4/c1-2-3-4-5-6-16-7-9-19-17(13-16)8-10-22-21(19)12-11-20(25(22)29)18-14-23(27)26(30)24(28)15-18/h7,9,11-15H,2-6,8,10H2,1H3.
What are the key properties of 1-fluoro-7-hexyl-2-(3,4,5-trifluorophenyl)-9,10-dihydrophenanthrene?
1-fluoro-7-hexyl-2-(3,4,5-trifluorophenyl)-9,10-dihydrophenanthrene has a molecular weight of 412.47 g/mol, XLogP of 7.80, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-fluoro-7-hexyl-2-(3,4,5-trifluorophenyl)-9,10-dihydrophenanthrene is sourced from PubChem (CID 139883671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).