7-(4-chloro-3-fluorophenyl)-1,9-difluoro-2-hexylphenanthrene

C26H22ClF3 — CID 139884181

IUPAC7-(4-chloro-3-fluorophenyl)-1,9-difluoro-2-hexylphenanthrene
SMILESCCCCCCc1ccc2c(cc(F)c3cc(-c4ccc(Cl)c(F)c4)ccc32)c1F
InChIInChI=1S/C26H22ClF3/c1-2-3-4-5-6-16-7-10-20-19-11-8-17(18-9-12-23(27)25(29)14-18)13-21(19)24(28)15-22(20)26(16)30/h7-15H,2-6H2,1H3
InChIKeyWOYGFIVKEJEABV-UHFFFAOYSA-N
MW426.91 g/mol
LogP8.85
Rot. Bonds6

About 7-(4-chloro-3-fluorophenyl)-1,9-difluoro-2-hexylphenanthrene

7-(4-chloro-3-fluorophenyl)-1,9-difluoro-2-hexylphenanthrene (PubChem CID 139884181) has the molecular formula C26H22ClF3 and a molecular weight of 426.91 g/mol. Its IUPAC name is 7-(4-chloro-3-fluorophenyl)-1,9-difluoro-2-hexylphenanthrene.

Molecular Properties

Compound Name7-(4-chloro-3-fluorophenyl)-1,9-difluoro-2-hexylphenanthrene
PubChem CID139884181
Molecular FormulaC26H22ClF3
Molecular Weight426.91 g/mol
Exact Mass426.14
IUPAC Name7-(4-chloro-3-fluorophenyl)-1,9-difluoro-2-hexylphenanthrene
SMILESCCCCCCc1ccc2c(cc(F)c3cc(-c4ccc(Cl)c(F)c4)ccc32)c1F
InChIInChI=1S/C26H22ClF3/c1-2-3-4-5-6-16-7-10-20-19-11-8-17(18-9-12-23(27)25(29)14-18)13-21(19)24(28)15-22(20)26(16)30/h7-15H,2-6H2,1H3
InChIKeyWOYGFIVKEJEABV-UHFFFAOYSA-N
XLogP8.85
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.91
LogP ≤ 58.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

7-(4-chloro-3-fluorophenyl)-1,9-difluoro-2-propylphenanthrene
CID 22044692
7-(4-chloro-3,5-difluorophenyl)-1,9-difluoro-2-pentylphenanthrene
CID 139884018
7-[4-(difluoromethoxy)phenyl]-1,9-difluoro-2-hexylphenanthrene
CID 139884419
2-butyl-1,9-difluoro-7-[3-fluoro-4-(trifluoromethyl)phenyl]phenanthrene
CID 139884213
2-butyl-7-[3,5-difluoro-4-(trifluoromethoxy)phenyl]-1,9-difluorophenanthrene
CID 139883815
2-butyl-1,9-difluoro-7-[4-(trifluoromethoxy)phenyl]phenanthrene
CID 139884143
7-(3,4-difluorophenyl)-2-ethyl-1,9-difluorophenanthrene
CID 139883287
2-[2-(4-chloro-3-fluorophenyl)ethyl]-1-fluoro-6-(4-heptoxyphenyl)naphthalene
CID 139873183
2-[2-(4-chloro-3-fluorophenyl)ethyl]-6-[2-(2,6-difluoro-4-heptylphenyl)ethyl]-1-fluoronaphthalene
CID 139874931
1,9-difluoro-2-propyl-7-[4-(trifluoromethoxy)phenyl]phenanthrene
CID 22045652
2-fluoro-4-(4-heptylphenyl)-1-pentylbenzene
CID 67842495
2-chloro-1-heptyl-4-(4-pentylphenyl)benzene
CID 67842492

Frequently Asked Questions

What is the IUPAC name of 7-(4-chloro-3-fluorophenyl)-1,9-difluoro-2-hexylphenanthrene?
The IUPAC name of 7-(4-chloro-3-fluorophenyl)-1,9-difluoro-2-hexylphenanthrene (CID 139884181) is 7-(4-chloro-3-fluorophenyl)-1,9-difluoro-2-hexylphenanthrene.
What is the SMILES notation for 7-(4-chloro-3-fluorophenyl)-1,9-difluoro-2-hexylphenanthrene?
The canonical SMILES for 7-(4-chloro-3-fluorophenyl)-1,9-difluoro-2-hexylphenanthrene is CCCCCCc1ccc2c(cc(F)c3cc(-c4ccc(Cl)c(F)c4)ccc32)c1F.
What is the InChIKey of 7-(4-chloro-3-fluorophenyl)-1,9-difluoro-2-hexylphenanthrene?
The InChIKey is WOYGFIVKEJEABV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22ClF3/c1-2-3-4-5-6-16-7-10-20-19-11-8-17(18-9-12-23(27)25(29)14-18)13-21(19)24(28)15-22(20)26(16)30/h7-15H,2-6H2,1H3.
What are the key properties of 7-(4-chloro-3-fluorophenyl)-1,9-difluoro-2-hexylphenanthrene?
7-(4-chloro-3-fluorophenyl)-1,9-difluoro-2-hexylphenanthrene has a molecular weight of 426.91 g/mol, XLogP of 8.85, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(4-chloro-3-fluorophenyl)-1,9-difluoro-2-hexylphenanthrene is sourced from PubChem (CID 139884181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).