2-[4-(difluoromethoxy)phenyl]-1-fluoro-7-hexyl-9,10-dihydrophenanthrene

C27H27F3O — CID 139884041

IUPAC2-[4-(difluoromethoxy)phenyl]-1-fluoro-7-hexyl-9,10-dihydrophenanthrene
SMILESCCCCCCc1ccc2c(c1)CCc1c-2ccc(-c2ccc(OC(F)F)cc2)c1F
InChIInChI=1S/C27H27F3O/c1-2-3-4-5-6-18-7-13-22-20(17-18)10-14-25-24(22)16-15-23(26(25)28)19-8-11-21(12-9-19)31-27(29)30/h7-9,11-13,15-17,27H,2-6,10,14H2,1H3
InChIKeyQIUYFKCITKSYAI-UHFFFAOYSA-N
MW424.51 g/mol
LogP7.98
Rot. Bonds8

About 2-[4-(difluoromethoxy)phenyl]-1-fluoro-7-hexyl-9,10-dihydrophenanthrene

2-[4-(difluoromethoxy)phenyl]-1-fluoro-7-hexyl-9,10-dihydrophenanthrene (PubChem CID 139884041) has the molecular formula C27H27F3O and a molecular weight of 424.51 g/mol. Its IUPAC name is 2-[4-(difluoromethoxy)phenyl]-1-fluoro-7-hexyl-9,10-dihydrophenanthrene.

Molecular Properties

Compound Name2-[4-(difluoromethoxy)phenyl]-1-fluoro-7-hexyl-9,10-dihydrophenanthrene
PubChem CID139884041
Molecular FormulaC27H27F3O
Molecular Weight424.51 g/mol
Exact Mass424.20
IUPAC Name2-[4-(difluoromethoxy)phenyl]-1-fluoro-7-hexyl-9,10-dihydrophenanthrene
SMILESCCCCCCc1ccc2c(c1)CCc1c-2ccc(-c2ccc(OC(F)F)cc2)c1F
InChIInChI=1S/C27H27F3O/c1-2-3-4-5-6-18-7-13-22-20(17-18)10-14-25-24(22)16-15-23(26(25)28)19-8-11-21(12-9-19)31-27(29)30/h7-9,11-13,15-17,27H,2-6,10,14H2,1H3
InChIKeyQIUYFKCITKSYAI-UHFFFAOYSA-N
XLogP7.98
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.51
LogP ≤ 57.98
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

2-[4-(difluoromethoxy)phenyl]-1-fluoro-7-hexyl-9H-fluorene
CID 139884200
1-fluoro-7-hexyl-2-(3,4,5-trifluorophenyl)-9,10-dihydrophenanthrene
CID 139883671
1-(difluoromethoxy)-4-(4-heptylphenyl)benzene
CID 19436442
2-[2-[4-(difluoromethoxy)phenyl]ethynyl]-7-pentyl-9H-fluorene
CID 139883963
2-(3,4-difluorophenyl)-1-fluoro-7-heptyl-9H-fluorene
CID 139883894
2-pentyl-7-(trifluoromethoxy)-9,10-dihydrophenanthrene
CID 18377916
5-decyl-2-[4-[4-(difluoromethoxy)phenyl]phenyl]pyrimidine
CID 19436440
1-(difluoromethoxy)-4-(4-propylphenyl)benzene;octane
CID 161273010
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
1-(4-decoxyphenyl)-2,3-difluoro-4-(4-pentylphenyl)benzene;2,3-difluoro-1-(4-nonoxyphenyl)-4-(4-pentylphenyl)benzene;1-(4-dodecoxyphenyl)-2,3-difluoro-4-(4-pentylphenyl)benzene
CID 88626083
(4-cyanophenyl) 1,3-difluoro-7-heptyl-9,10-dihydrophenanthrene-2-carboxylate
CID 139883268

Frequently Asked Questions

What is the IUPAC name of 2-[4-(difluoromethoxy)phenyl]-1-fluoro-7-hexyl-9,10-dihydrophenanthrene?
The IUPAC name of 2-[4-(difluoromethoxy)phenyl]-1-fluoro-7-hexyl-9,10-dihydrophenanthrene (CID 139884041) is 2-[4-(difluoromethoxy)phenyl]-1-fluoro-7-hexyl-9,10-dihydrophenanthrene.
What is the SMILES notation for 2-[4-(difluoromethoxy)phenyl]-1-fluoro-7-hexyl-9,10-dihydrophenanthrene?
The canonical SMILES for 2-[4-(difluoromethoxy)phenyl]-1-fluoro-7-hexyl-9,10-dihydrophenanthrene is CCCCCCc1ccc2c(c1)CCc1c-2ccc(-c2ccc(OC(F)F)cc2)c1F.
What is the InChIKey of 2-[4-(difluoromethoxy)phenyl]-1-fluoro-7-hexyl-9,10-dihydrophenanthrene?
The InChIKey is QIUYFKCITKSYAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27F3O/c1-2-3-4-5-6-18-7-13-22-20(17-18)10-14-25-24(22)16-15-23(26(25)28)19-8-11-21(12-9-19)31-27(29)30/h7-9,11-13,15-17,27H,2-6,10,14H2,1H3.
What are the key properties of 2-[4-(difluoromethoxy)phenyl]-1-fluoro-7-hexyl-9,10-dihydrophenanthrene?
2-[4-(difluoromethoxy)phenyl]-1-fluoro-7-hexyl-9,10-dihydrophenanthrene has a molecular weight of 424.51 g/mol, XLogP of 7.98, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(difluoromethoxy)phenyl]-1-fluoro-7-hexyl-9,10-dihydrophenanthrene is sourced from PubChem (CID 139884041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).