1,9-difluoro-2-propyl-7-[4-(trifluoromethoxy)phenyl]phenanthrene

C24H17F5O — CID 22045652

IUPAC1,9-difluoro-2-propyl-7-[4-(trifluoromethoxy)phenyl]phenanthrene
SMILESCCCc1ccc2c(cc(F)c3cc(-c4ccc(OC(F)(F)F)cc4)ccc32)c1F
InChIInChI=1S/C24H17F5O/c1-2-3-15-6-10-19-18-11-7-16(12-20(18)22(25)13-21(19)23(15)26)14-4-8-17(9-5-14)30-24(27,28)29/h4-13H,2-3H2,1H3
InChIKeyDYGKTNRBOSESRC-UHFFFAOYSA-N
MW416.39 g/mol
LogP7.79
Rot. Bonds4

About 1,9-difluoro-2-propyl-7-[4-(trifluoromethoxy)phenyl]phenanthrene

1,9-difluoro-2-propyl-7-[4-(trifluoromethoxy)phenyl]phenanthrene (PubChem CID 22045652) has the molecular formula C24H17F5O and a molecular weight of 416.39 g/mol. Its IUPAC name is 1,9-difluoro-2-propyl-7-[4-(trifluoromethoxy)phenyl]phenanthrene.

Molecular Properties

Compound Name1,9-difluoro-2-propyl-7-[4-(trifluoromethoxy)phenyl]phenanthrene
PubChem CID22045652
Molecular FormulaC24H17F5O
Molecular Weight416.39 g/mol
Exact Mass416.12
IUPAC Name1,9-difluoro-2-propyl-7-[4-(trifluoromethoxy)phenyl]phenanthrene
SMILESCCCc1ccc2c(cc(F)c3cc(-c4ccc(OC(F)(F)F)cc4)ccc32)c1F
InChIInChI=1S/C24H17F5O/c1-2-3-15-6-10-19-18-11-7-16(12-20(18)22(25)13-21(19)23(15)26)14-4-8-17(9-5-14)30-24(27,28)29/h4-13H,2-3H2,1H3
InChIKeyDYGKTNRBOSESRC-UHFFFAOYSA-N
XLogP7.79
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.39
LogP ≤ 57.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-butyl-1,9-difluoro-7-[4-(trifluoromethoxy)phenyl]phenanthrene
CID 139884143
2-butyl-7-[3,5-difluoro-4-(trifluoromethoxy)phenyl]-1,9-difluorophenanthrene
CID 139883815
7-(4-chloro-3-fluorophenyl)-1,9-difluoro-2-propylphenanthrene
CID 22044692
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
1-fluoro-6-(4-pentoxyphenyl)-2-[2-[4-(trifluoromethoxy)phenyl]ethyl]naphthalene
CID 139873720
7-(4-chloro-3,5-difluorophenyl)-1,9-difluoro-2-pentylphenanthrene
CID 139884018
7-(3,4-difluorophenyl)-2-ethyl-1,9-difluorophenanthrene
CID 139883287
7-(4-chloro-3-fluorophenyl)-1,9-difluoro-2-hexylphenanthrene
CID 139884181
2-fluoro-5-[4-(trifluoromethoxy)phenyl]phenol
CID 53219695
1-butyl-2,3-difluoro-4-[4-(trifluoromethoxy)phenyl]benzene
CID 19436412
6-(4-ethyl-2-fluorophenyl)-1-fluoro-2-[2-[4-(trifluoromethoxy)phenyl]ethyl]naphthalene
CID 139873619

Frequently Asked Questions

What is the IUPAC name of 1,9-difluoro-2-propyl-7-[4-(trifluoromethoxy)phenyl]phenanthrene?
The IUPAC name of 1,9-difluoro-2-propyl-7-[4-(trifluoromethoxy)phenyl]phenanthrene (CID 22045652) is 1,9-difluoro-2-propyl-7-[4-(trifluoromethoxy)phenyl]phenanthrene.
What is the SMILES notation for 1,9-difluoro-2-propyl-7-[4-(trifluoromethoxy)phenyl]phenanthrene?
The canonical SMILES for 1,9-difluoro-2-propyl-7-[4-(trifluoromethoxy)phenyl]phenanthrene is CCCc1ccc2c(cc(F)c3cc(-c4ccc(OC(F)(F)F)cc4)ccc32)c1F.
What is the InChIKey of 1,9-difluoro-2-propyl-7-[4-(trifluoromethoxy)phenyl]phenanthrene?
The InChIKey is DYGKTNRBOSESRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17F5O/c1-2-3-15-6-10-19-18-11-7-16(12-20(18)22(25)13-21(19)23(15)26)14-4-8-17(9-5-14)30-24(27,28)29/h4-13H,2-3H2,1H3.
What are the key properties of 1,9-difluoro-2-propyl-7-[4-(trifluoromethoxy)phenyl]phenanthrene?
1,9-difluoro-2-propyl-7-[4-(trifluoromethoxy)phenyl]phenanthrene has a molecular weight of 416.39 g/mol, XLogP of 7.79, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,9-difluoro-2-propyl-7-[4-(trifluoromethoxy)phenyl]phenanthrene is sourced from PubChem (CID 22045652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).