2-[2-[3-fluoro-4-(trifluoromethyl)phenyl]ethynyl]-7-propylphenanthrene

C26H18F4 — CID 22045572

IUPAC2-[2-[3-fluoro-4-(trifluoromethyl)phenyl]ethynyl]-7-propylphenanthrene
SMILESCCCc1ccc2c(ccc3cc(C#Cc4ccc(C(F)(F)F)c(F)c4)ccc32)c1
InChIInChI=1S/C26H18F4/c1-2-3-17-6-11-22-20(14-17)9-10-21-15-18(7-12-23(21)22)4-5-19-8-13-24(25(27)16-19)26(28,29)30/h6-16H,2-3H2,1H3
InChIKeyQEVWEEJOGJHUMZ-UHFFFAOYSA-N
MW406.42 g/mol
LogP7.50
Rot. Bonds2

About 2-[2-[3-fluoro-4-(trifluoromethyl)phenyl]ethynyl]-7-propylphenanthrene

2-[2-[3-fluoro-4-(trifluoromethyl)phenyl]ethynyl]-7-propylphenanthrene (PubChem CID 22045572) has the molecular formula C26H18F4 and a molecular weight of 406.42 g/mol. Its IUPAC name is 2-[2-[3-fluoro-4-(trifluoromethyl)phenyl]ethynyl]-7-propylphenanthrene.

Molecular Properties

Compound Name2-[2-[3-fluoro-4-(trifluoromethyl)phenyl]ethynyl]-7-propylphenanthrene
PubChem CID22045572
Molecular FormulaC26H18F4
Molecular Weight406.42 g/mol
Exact Mass406.13
IUPAC Name2-[2-[3-fluoro-4-(trifluoromethyl)phenyl]ethynyl]-7-propylphenanthrene
SMILESCCCc1ccc2c(ccc3cc(C#Cc4ccc(C(F)(F)F)c(F)c4)ccc32)c1
InChIInChI=1S/C26H18F4/c1-2-3-17-6-11-22-20(14-17)9-10-21-15-18(7-12-23(21)22)4-5-19-8-13-24(25(27)16-19)26(28,29)30/h6-16H,2-3H2,1H3
InChIKeyQEVWEEJOGJHUMZ-UHFFFAOYSA-N
XLogP7.50
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.42
LogP ≤ 57.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

2-[2-(4-fluorophenyl)ethynyl]-7-propylphenanthrene
CID 22044919
2-[2-[3-fluoro-4-(trifluoromethyl)phenyl]ethynyl]-7-propyl-9,10-dihydrophenanthrene
CID 22044552
2-[2-[3-fluoro-4-(trifluoromethyl)phenyl]ethynyl]-7-propyl-9H-fluorene
CID 22045166
1-fluoro-2-[2-[3-fluoro-4-(trifluoromethyl)phenyl]ethyl]-6-[2-(4-pentylphenyl)ethynyl]naphthalene
CID 139850550
6-[2-(4-butylcyclohexyl)ethyl]-1-fluoro-2-[2-[3-fluoro-4-(trifluoromethyl)phenyl]ethynyl]naphthalene
CID 139850828
1-fluoro-2-[2-[3-fluoro-4-(trifluoromethyl)phenyl]ethynyl]-6-[2-(4-heptylcyclohexyl)ethyl]naphthalene
CID 139851555
1-fluoro-2-[2-[3-fluoro-4-(trifluoromethyl)phenyl]ethynyl]-6-[2-(4-hexylcyclohexyl)ethyl]naphthalene
CID 139851149
1-fluoro-2-[3-fluoro-4-(trifluoromethyl)phenyl]-6-[2-(4-hexylphenyl)ethynyl]naphthalene
CID 139850494
2-butyl-7-[2-(4-chloro-3,5-difluorophenyl)ethynyl]phenanthrene
CID 139883981
2-[2-[3,5-difluoro-4-(trifluoromethoxy)phenyl]ethynyl]-7-hexylphenanthrene
CID 139884152
2-[2-(4-chloro-3-fluorophenyl)ethynyl]-7-pentylphenanthrene
CID 139883309
2-ethyl-7-[2-(3,4,5-trifluorophenyl)ethynyl]phenanthrene
CID 139883471

Frequently Asked Questions

What is the IUPAC name of 2-[2-[3-fluoro-4-(trifluoromethyl)phenyl]ethynyl]-7-propylphenanthrene?
The IUPAC name of 2-[2-[3-fluoro-4-(trifluoromethyl)phenyl]ethynyl]-7-propylphenanthrene (CID 22045572) is 2-[2-[3-fluoro-4-(trifluoromethyl)phenyl]ethynyl]-7-propylphenanthrene.
What is the SMILES notation for 2-[2-[3-fluoro-4-(trifluoromethyl)phenyl]ethynyl]-7-propylphenanthrene?
The canonical SMILES for 2-[2-[3-fluoro-4-(trifluoromethyl)phenyl]ethynyl]-7-propylphenanthrene is CCCc1ccc2c(ccc3cc(C#Cc4ccc(C(F)(F)F)c(F)c4)ccc32)c1.
What is the InChIKey of 2-[2-[3-fluoro-4-(trifluoromethyl)phenyl]ethynyl]-7-propylphenanthrene?
The InChIKey is QEVWEEJOGJHUMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H18F4/c1-2-3-17-6-11-22-20(14-17)9-10-21-15-18(7-12-23(21)22)4-5-19-8-13-24(25(27)16-19)26(28,29)30/h6-16H,2-3H2,1H3.
What are the key properties of 2-[2-[3-fluoro-4-(trifluoromethyl)phenyl]ethynyl]-7-propylphenanthrene?
2-[2-[3-fluoro-4-(trifluoromethyl)phenyl]ethynyl]-7-propylphenanthrene has a molecular weight of 406.42 g/mol, XLogP of 7.50, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[3-fluoro-4-(trifluoromethyl)phenyl]ethynyl]-7-propylphenanthrene is sourced from PubChem (CID 22045572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).