3-fluoro-7-pentyl-2-[4-(trifluoromethyl)phenyl]phenanthrene

C26H22F4 — CID 139884136

IUPAC3-fluoro-7-pentyl-2-[4-(trifluoromethyl)phenyl]phenanthrene
SMILESCCCCCc1ccc2c(ccc3cc(-c4ccc(C(F)(F)F)cc4)c(F)cc32)c1
InChIInChI=1S/C26H22F4/c1-2-3-4-5-17-6-13-22-19(14-17)7-8-20-15-24(25(27)16-23(20)22)18-9-11-21(12-10-18)26(28,29)30/h6-16H,2-5H2,1H3
InChIKeyRWOUDQADEYATHW-UHFFFAOYSA-N
MW410.45 g/mol
LogP8.55
Rot. Bonds5

About 3-fluoro-7-pentyl-2-[4-(trifluoromethyl)phenyl]phenanthrene

3-fluoro-7-pentyl-2-[4-(trifluoromethyl)phenyl]phenanthrene (PubChem CID 139884136) has the molecular formula C26H22F4 and a molecular weight of 410.45 g/mol. Its IUPAC name is 3-fluoro-7-pentyl-2-[4-(trifluoromethyl)phenyl]phenanthrene.

Molecular Properties

Compound Name3-fluoro-7-pentyl-2-[4-(trifluoromethyl)phenyl]phenanthrene
PubChem CID139884136
Molecular FormulaC26H22F4
Molecular Weight410.45 g/mol
Exact Mass410.17
IUPAC Name3-fluoro-7-pentyl-2-[4-(trifluoromethyl)phenyl]phenanthrene
SMILESCCCCCc1ccc2c(ccc3cc(-c4ccc(C(F)(F)F)cc4)c(F)cc32)c1
InChIInChI=1S/C26H22F4/c1-2-3-4-5-17-6-13-22-19(14-17)7-8-20-15-24(25(27)16-23(20)22)18-9-11-21(12-10-18)26(28,29)30/h6-16H,2-5H2,1H3
InChIKeyRWOUDQADEYATHW-UHFFFAOYSA-N
XLogP8.55
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.45
LogP ≤ 58.55
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

1-fluoro-6-[2-(2-fluoro-4-heptylphenyl)ethyl]-2-[2-[4-(trifluoromethyl)phenyl]ethyl]naphthalene
CID 139871678
1-fluoro-6-(4-pentylphenyl)-2-[2-[4-(trifluoromethyl)phenyl]ethyl]naphthalene
CID 139873693
1-fluoro-6-(2-fluoro-4-pentylphenyl)-2-(trifluoromethyl)naphthalene
CID 139856344
1-fluoro-6-[2-fluoro-4-(2-fluoro-4-pentylphenyl)phenyl]-2-(trifluoromethyl)naphthalene
CID 139856614
1-(trifluoromethyl)-4-(4-undecylphenyl)benzene
CID 19095048
6-[2-(4-butylphenyl)ethynyl]-1-fluoro-2-[4-(trifluoromethyl)phenyl]naphthalene
CID 139850769
6-butyl-1-fluoro-2-[4-(4-methylphenyl)phenyl]naphthalene;1-fluoro-2-[4-(4-methylphenyl)phenyl]-6-pentylnaphthalene
CID 18411080
1-fluoro-7-heptyl-2-(3,4,5-trifluorophenyl)phenanthrene
CID 139884077
1-tetradecyl-4-(trifluoromethyl)benzene
CID 15527477
1,2-difluoro-6-(2-fluoro-4-heptylphenyl)naphthalene
CID 139847108
1-fluoro-6-(2-fluoro-4-pentylphenyl)-2-(2,2,2-trifluoroethoxy)naphthalene
CID 139855410
1-chloro-2-(4-pentylphenyl)-4-(trifluoromethyl)benzene
CID 146987914

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-7-pentyl-2-[4-(trifluoromethyl)phenyl]phenanthrene?
The IUPAC name of 3-fluoro-7-pentyl-2-[4-(trifluoromethyl)phenyl]phenanthrene (CID 139884136) is 3-fluoro-7-pentyl-2-[4-(trifluoromethyl)phenyl]phenanthrene.
What is the SMILES notation for 3-fluoro-7-pentyl-2-[4-(trifluoromethyl)phenyl]phenanthrene?
The canonical SMILES for 3-fluoro-7-pentyl-2-[4-(trifluoromethyl)phenyl]phenanthrene is CCCCCc1ccc2c(ccc3cc(-c4ccc(C(F)(F)F)cc4)c(F)cc32)c1.
What is the InChIKey of 3-fluoro-7-pentyl-2-[4-(trifluoromethyl)phenyl]phenanthrene?
The InChIKey is RWOUDQADEYATHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22F4/c1-2-3-4-5-17-6-13-22-19(14-17)7-8-20-15-24(25(27)16-23(20)22)18-9-11-21(12-10-18)26(28,29)30/h6-16H,2-5H2,1H3.
What are the key properties of 3-fluoro-7-pentyl-2-[4-(trifluoromethyl)phenyl]phenanthrene?
3-fluoro-7-pentyl-2-[4-(trifluoromethyl)phenyl]phenanthrene has a molecular weight of 410.45 g/mol, XLogP of 8.55, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-7-pentyl-2-[4-(trifluoromethyl)phenyl]phenanthrene is sourced from PubChem (CID 139884136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).