2-(4-but-3-enyl-2-fluorophenyl)-1,8,9,9,10,10-hexafluoro-7-propylphenanthrene

C27H21F7 — CID 88552650

IUPAC2-(4-but-3-enyl-2-fluorophenyl)-1,8,9,9,10,10-hexafluoro-7-propylphenanthrene
SMILESC=CCCc1ccc(-c2ccc3c(c2F)C(F)(F)C(F)(F)c2c-3ccc(CCC)c2F)c(F)c1
InChIInChI=1S/C27H21F7/c1-3-5-7-15-8-10-17(21(28)14-15)20-13-12-19-18-11-9-16(6-4-2)24(29)22(18)26(31,32)27(33,34)23(19)25(20)30/h3,8-14H,1,4-7H2,2H3
InChIKeyOJCXTGJWQDWELL-UHFFFAOYSA-N
MW478.45 g/mol
LogP8.71
Rot. Bonds6

About 2-(4-but-3-enyl-2-fluorophenyl)-1,8,9,9,10,10-hexafluoro-7-propylphenanthrene

2-(4-but-3-enyl-2-fluorophenyl)-1,8,9,9,10,10-hexafluoro-7-propylphenanthrene (PubChem CID 88552650) has the molecular formula C27H21F7 and a molecular weight of 478.45 g/mol. Its IUPAC name is 2-(4-but-3-enyl-2-fluorophenyl)-1,8,9,9,10,10-hexafluoro-7-propylphenanthrene.

Molecular Properties

Compound Name2-(4-but-3-enyl-2-fluorophenyl)-1,8,9,9,10,10-hexafluoro-7-propylphenanthrene
PubChem CID88552650
Molecular FormulaC27H21F7
Molecular Weight478.45 g/mol
Exact Mass478.15
IUPAC Name2-(4-but-3-enyl-2-fluorophenyl)-1,8,9,9,10,10-hexafluoro-7-propylphenanthrene
SMILESC=CCCc1ccc(-c2ccc3c(c2F)C(F)(F)C(F)(F)c2c-3ccc(CCC)c2F)c(F)c1
InChIInChI=1S/C27H21F7/c1-3-5-7-15-8-10-17(21(28)14-15)20-13-12-19-18-11-9-16(6-4-2)24(29)22(18)26(31,32)27(33,34)23(19)25(20)30/h3,8-14H,1,4-7H2,2H3
InChIKeyOJCXTGJWQDWELL-UHFFFAOYSA-N
XLogP8.71
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.45
LogP ≤ 58.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

1,8,9,9,10,10-hexafluoro-2-[2-(2-fluoro-4-pentylphenyl)ethyl]-7-propylphenanthrene
CID 88552688
2-[(4-but-3-enyl-2-fluorophenoxy)methyl]-7-ethoxy-1,8,9,9,10,10-hexafluorophenanthrene
CID 88552678
2-[1-(4-but-3-enyl-3-fluorophenyl)-1-fluoroethoxy]-1,8,9,9,10,10-hexafluoro-7-propylphenanthrene
CID 88552789
4-(4-but-3-enylphenyl)-2-fluoro-1-(4-propylphenyl)benzene
CID 118136047
1,8,9,9,10,10-hexafluoro-2-(3-fluoro-4-pentylphenyl)-7-propylphenanthrene
CID 88552672
2-[(4-but-3-enyl-2-fluorophenyl)methoxy]-3,4,5-trifluoro-6-propyl-9H-xanthene
CID 118891252
6-(4-but-3-enyl-2-fluorophenyl)-1-fluoro-2-[2-(4-fluorophenyl)ethyl]naphthalene
CID 139875167
2,3-difluoro-1-(2-fluoro-4-propylphenyl)-4-methylbenzene
CID 141308047
1,8,9,9,10,10-hexafluoro-2-[(4-pentylphenoxy)methyl]-7-propylphenanthrene
CID 88552676
2-[2,3-difluoro-4-(2-fluoro-4-propylphenyl)phenyl]-5-ethenyloxane
CID 126765062
4-but-3-enyl-1-ethoxy-2-fluorobenzene
CID 58719105
4-[2-[6-(4-but-3-enyl-2-fluorophenyl)-1-fluoronaphthalen-2-yl]ethyl]benzonitrile
CID 139873321

Frequently Asked Questions

What is the IUPAC name of 2-(4-but-3-enyl-2-fluorophenyl)-1,8,9,9,10,10-hexafluoro-7-propylphenanthrene?
The IUPAC name of 2-(4-but-3-enyl-2-fluorophenyl)-1,8,9,9,10,10-hexafluoro-7-propylphenanthrene (CID 88552650) is 2-(4-but-3-enyl-2-fluorophenyl)-1,8,9,9,10,10-hexafluoro-7-propylphenanthrene.
What is the SMILES notation for 2-(4-but-3-enyl-2-fluorophenyl)-1,8,9,9,10,10-hexafluoro-7-propylphenanthrene?
The canonical SMILES for 2-(4-but-3-enyl-2-fluorophenyl)-1,8,9,9,10,10-hexafluoro-7-propylphenanthrene is C=CCCc1ccc(-c2ccc3c(c2F)C(F)(F)C(F)(F)c2c-3ccc(CCC)c2F)c(F)c1.
What is the InChIKey of 2-(4-but-3-enyl-2-fluorophenyl)-1,8,9,9,10,10-hexafluoro-7-propylphenanthrene?
The InChIKey is OJCXTGJWQDWELL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21F7/c1-3-5-7-15-8-10-17(21(28)14-15)20-13-12-19-18-11-9-16(6-4-2)24(29)22(18)26(31,32)27(33,34)23(19)25(20)30/h3,8-14H,1,4-7H2,2H3.
What are the key properties of 2-(4-but-3-enyl-2-fluorophenyl)-1,8,9,9,10,10-hexafluoro-7-propylphenanthrene?
2-(4-but-3-enyl-2-fluorophenyl)-1,8,9,9,10,10-hexafluoro-7-propylphenanthrene has a molecular weight of 478.45 g/mol, XLogP of 8.71, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-but-3-enyl-2-fluorophenyl)-1,8,9,9,10,10-hexafluoro-7-propylphenanthrene is sourced from PubChem (CID 88552650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).