7-(4-chloro-3-fluorophenyl)-1,9-difluoro-2-propylphenanthrene

C23H16ClF3 — CID 22044692

IUPAC7-(4-chloro-3-fluorophenyl)-1,9-difluoro-2-propylphenanthrene
SMILESCCCc1ccc2c(cc(F)c3cc(-c4ccc(Cl)c(F)c4)ccc32)c1F
InChIInChI=1S/C23H16ClF3/c1-2-3-13-4-7-17-16-8-5-14(15-6-9-20(24)22(26)11-15)10-18(16)21(25)12-19(17)23(13)27/h4-12H,2-3H2,1H3
InChIKeyXDOQQQMNQMONPX-UHFFFAOYSA-N
MW384.83 g/mol
LogP7.68
Rot. Bonds3

About 7-(4-chloro-3-fluorophenyl)-1,9-difluoro-2-propylphenanthrene

7-(4-chloro-3-fluorophenyl)-1,9-difluoro-2-propylphenanthrene (PubChem CID 22044692) has the molecular formula C23H16ClF3 and a molecular weight of 384.83 g/mol. Its IUPAC name is 7-(4-chloro-3-fluorophenyl)-1,9-difluoro-2-propylphenanthrene.

Molecular Properties

Compound Name7-(4-chloro-3-fluorophenyl)-1,9-difluoro-2-propylphenanthrene
PubChem CID22044692
Molecular FormulaC23H16ClF3
Molecular Weight384.83 g/mol
Exact Mass384.09
IUPAC Name7-(4-chloro-3-fluorophenyl)-1,9-difluoro-2-propylphenanthrene
SMILESCCCc1ccc2c(cc(F)c3cc(-c4ccc(Cl)c(F)c4)ccc32)c1F
InChIInChI=1S/C23H16ClF3/c1-2-3-13-4-7-17-16-8-5-14(15-6-9-20(24)22(26)11-15)10-18(16)21(25)12-19(17)23(13)27/h4-12H,2-3H2,1H3
InChIKeyXDOQQQMNQMONPX-UHFFFAOYSA-N
XLogP7.68
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.83
LogP ≤ 57.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-(4-chloro-3-fluorophenyl)-1,9-difluoro-2-propylphenanthrene?
The IUPAC name of 7-(4-chloro-3-fluorophenyl)-1,9-difluoro-2-propylphenanthrene (CID 22044692) is 7-(4-chloro-3-fluorophenyl)-1,9-difluoro-2-propylphenanthrene.
What is the SMILES notation for 7-(4-chloro-3-fluorophenyl)-1,9-difluoro-2-propylphenanthrene?
The canonical SMILES for 7-(4-chloro-3-fluorophenyl)-1,9-difluoro-2-propylphenanthrene is CCCc1ccc2c(cc(F)c3cc(-c4ccc(Cl)c(F)c4)ccc32)c1F.
What is the InChIKey of 7-(4-chloro-3-fluorophenyl)-1,9-difluoro-2-propylphenanthrene?
The InChIKey is XDOQQQMNQMONPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16ClF3/c1-2-3-13-4-7-17-16-8-5-14(15-6-9-20(24)22(26)11-15)10-18(16)21(25)12-19(17)23(13)27/h4-12H,2-3H2,1H3.
What are the key properties of 7-(4-chloro-3-fluorophenyl)-1,9-difluoro-2-propylphenanthrene?
7-(4-chloro-3-fluorophenyl)-1,9-difluoro-2-propylphenanthrene has a molecular weight of 384.83 g/mol, XLogP of 7.68, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(4-chloro-3-fluorophenyl)-1,9-difluoro-2-propylphenanthrene is sourced from PubChem (CID 22044692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).