2-propyl-7-(3,4,5-trifluorophenyl)phenanthrene

C23H17F3 — CID 22044943

IUPAC2-propyl-7-(3,4,5-trifluorophenyl)phenanthrene
SMILESCCCc1ccc2c(ccc3cc(-c4cc(F)c(F)c(F)c4)ccc32)c1
InChIInChI=1S/C23H17F3/c1-2-3-14-4-8-19-16(10-14)5-6-17-11-15(7-9-20(17)19)18-12-21(24)23(26)22(25)13-18/h4-13H,2-3H2,1H3
InChIKeyWQWMFZPVAYRECJ-UHFFFAOYSA-N
MW350.38 g/mol
LogP7.03
Rot. Bonds3

About 2-propyl-7-(3,4,5-trifluorophenyl)phenanthrene

2-propyl-7-(3,4,5-trifluorophenyl)phenanthrene (PubChem CID 22044943) has the molecular formula C23H17F3 and a molecular weight of 350.38 g/mol. Its IUPAC name is 2-propyl-7-(3,4,5-trifluorophenyl)phenanthrene.

Molecular Properties

Compound Name2-propyl-7-(3,4,5-trifluorophenyl)phenanthrene
PubChem CID22044943
Molecular FormulaC23H17F3
Molecular Weight350.38 g/mol
Exact Mass350.13
IUPAC Name2-propyl-7-(3,4,5-trifluorophenyl)phenanthrene
SMILESCCCc1ccc2c(ccc3cc(-c4cc(F)c(F)c(F)c4)ccc32)c1
InChIInChI=1S/C23H17F3/c1-2-3-14-4-8-19-16(10-14)5-6-17-11-15(7-9-20(17)19)18-12-21(24)23(26)22(25)13-18/h4-13H,2-3H2,1H3
InChIKeyWQWMFZPVAYRECJ-UHFFFAOYSA-N
XLogP7.03
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500350.38
LogP ≤ 57.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

1-fluoro-3-propyl-7-(3,4,5-trifluorophenyl)naphthalene
CID 58761244
1,3-difluoro-5-(4-propylphenyl)-2-(3,4,5-trifluorophenyl)benzene
CID 86196386
1-fluoro-7-heptyl-2-(3,4,5-trifluorophenyl)phenanthrene
CID 139884077
1-fluoro-7-propylphenanthrene
CID 141032936
4-(7-butylphenanthren-2-yl)-2-fluorobenzonitrile
CID 139884069
6-[2,6-difluoro-4-(2-fluoro-4-propylphenyl)phenyl]-1,2-difluoronaphthalene
CID 139847336
2-fluoro-4-(1-fluoro-6-propylnaphthalen-2-yl)benzonitrile
CID 58839975
ethane;1,2,3-trifluoro-5-[2-fluoro-4-(4-propylphenyl)phenyl]benzene
CID 144658313
fluoromethane;1,2,3-trifluoro-5-[2-fluoro-4-(4-propylphenyl)phenyl]benzene
CID 161382729
2,3-difluoro-1-(2-fluoro-4-propylphenyl)-4-[4-[2-(3,4,5-trifluorophenyl)ethyl]phenyl]benzene
CID 118858881
6-(4-butylphenyl)-1-fluoro-2-[2-(3,4,5-trifluorophenyl)ethyl]naphthalene
CID 139871424
2-ethyl-7-(4-fluorophenyl)phenanthrene
CID 139883413

Frequently Asked Questions

What is the IUPAC name of 2-propyl-7-(3,4,5-trifluorophenyl)phenanthrene?
The IUPAC name of 2-propyl-7-(3,4,5-trifluorophenyl)phenanthrene (CID 22044943) is 2-propyl-7-(3,4,5-trifluorophenyl)phenanthrene.
What is the SMILES notation for 2-propyl-7-(3,4,5-trifluorophenyl)phenanthrene?
The canonical SMILES for 2-propyl-7-(3,4,5-trifluorophenyl)phenanthrene is CCCc1ccc2c(ccc3cc(-c4cc(F)c(F)c(F)c4)ccc32)c1.
What is the InChIKey of 2-propyl-7-(3,4,5-trifluorophenyl)phenanthrene?
The InChIKey is WQWMFZPVAYRECJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17F3/c1-2-3-14-4-8-19-16(10-14)5-6-17-11-15(7-9-20(17)19)18-12-21(24)23(26)22(25)13-18/h4-13H,2-3H2,1H3.
What are the key properties of 2-propyl-7-(3,4,5-trifluorophenyl)phenanthrene?
2-propyl-7-(3,4,5-trifluorophenyl)phenanthrene has a molecular weight of 350.38 g/mol, XLogP of 7.03, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-propyl-7-(3,4,5-trifluorophenyl)phenanthrene is sourced from PubChem (CID 22044943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).