2-(4-chloro-3,5-difluorophenyl)-7-ethyl-1-fluorophenanthrene

C22H14ClF3 — CID 139884406

IUPAC2-(4-chloro-3,5-difluorophenyl)-7-ethyl-1-fluorophenanthrene
SMILESCCc1ccc2c(ccc3c(F)c(-c4cc(F)c(Cl)c(F)c4)ccc32)c1
InChIInChI=1S/C22H14ClF3/c1-2-12-3-5-15-13(9-12)4-6-18-17(15)8-7-16(22(18)26)14-10-19(24)21(23)20(25)11-14/h3-11H,2H2,1H3
InChIKeyJPCAERHNJXSCGX-UHFFFAOYSA-N
MW370.80 g/mol
LogP7.29
Rot. Bonds2

About 2-(4-chloro-3,5-difluorophenyl)-7-ethyl-1-fluorophenanthrene

2-(4-chloro-3,5-difluorophenyl)-7-ethyl-1-fluorophenanthrene (PubChem CID 139884406) has the molecular formula C22H14ClF3 and a molecular weight of 370.80 g/mol. Its IUPAC name is 2-(4-chloro-3,5-difluorophenyl)-7-ethyl-1-fluorophenanthrene.

Molecular Properties

Compound Name2-(4-chloro-3,5-difluorophenyl)-7-ethyl-1-fluorophenanthrene
PubChem CID139884406
Molecular FormulaC22H14ClF3
Molecular Weight370.80 g/mol
Exact Mass370.07
IUPAC Name2-(4-chloro-3,5-difluorophenyl)-7-ethyl-1-fluorophenanthrene
SMILESCCc1ccc2c(ccc3c(F)c(-c4cc(F)c(Cl)c(F)c4)ccc32)c1
InChIInChI=1S/C22H14ClF3/c1-2-12-3-5-15-13(9-12)4-6-18-17(15)8-7-16(22(18)26)14-10-19(24)21(23)20(25)11-14/h3-11H,2H2,1H3
InChIKeyJPCAERHNJXSCGX-UHFFFAOYSA-N
XLogP7.29
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500370.80
LogP ≤ 57.29
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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Frequently Asked Questions

What is the IUPAC name of 2-(4-chloro-3,5-difluorophenyl)-7-ethyl-1-fluorophenanthrene?
The IUPAC name of 2-(4-chloro-3,5-difluorophenyl)-7-ethyl-1-fluorophenanthrene (CID 139884406) is 2-(4-chloro-3,5-difluorophenyl)-7-ethyl-1-fluorophenanthrene.
What is the SMILES notation for 2-(4-chloro-3,5-difluorophenyl)-7-ethyl-1-fluorophenanthrene?
The canonical SMILES for 2-(4-chloro-3,5-difluorophenyl)-7-ethyl-1-fluorophenanthrene is CCc1ccc2c(ccc3c(F)c(-c4cc(F)c(Cl)c(F)c4)ccc32)c1.
What is the InChIKey of 2-(4-chloro-3,5-difluorophenyl)-7-ethyl-1-fluorophenanthrene?
The InChIKey is JPCAERHNJXSCGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14ClF3/c1-2-12-3-5-15-13(9-12)4-6-18-17(15)8-7-16(22(18)26)14-10-19(24)21(23)20(25)11-14/h3-11H,2H2,1H3.
What are the key properties of 2-(4-chloro-3,5-difluorophenyl)-7-ethyl-1-fluorophenanthrene?
2-(4-chloro-3,5-difluorophenyl)-7-ethyl-1-fluorophenanthrene has a molecular weight of 370.80 g/mol, XLogP of 7.29, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloro-3,5-difluorophenyl)-7-ethyl-1-fluorophenanthrene is sourced from PubChem (CID 139884406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).