1,3-dichloro-6-(trifluoromethyl)phenanthrene-9-carbaldehyde

C16H7Cl2F3O — CID 631177

IUPAC1,3-dichloro-6-(trifluoromethyl)phenanthrene-9-carbaldehyde
SMILESO=Cc1cc2c(Cl)cc(Cl)cc2c2cc(C(F)(F)F)ccc12
InChIInChI=1S/C16H7Cl2F3O/c17-10-5-13-12-4-9(16(19,20)21)1-2-11(12)8(7-22)3-14(13)15(18)6-10/h1-7H
InChIKeyZBUKGLLJDMRAAF-UHFFFAOYSA-N
MW343.13 g/mol
LogP6.13
Rot. Bonds1

About 1,3-dichloro-6-(trifluoromethyl)phenanthrene-9-carbaldehyde

1,3-dichloro-6-(trifluoromethyl)phenanthrene-9-carbaldehyde (PubChem CID 631177) has the molecular formula C16H7Cl2F3O and a molecular weight of 343.13 g/mol. Its IUPAC name is 1,3-dichloro-6-(trifluoromethyl)phenanthrene-9-carbaldehyde.

Molecular Properties

Compound Name1,3-dichloro-6-(trifluoromethyl)phenanthrene-9-carbaldehyde
PubChem CID631177
Molecular FormulaC16H7Cl2F3O
Molecular Weight343.13 g/mol
Exact Mass341.98
IUPAC Name1,3-dichloro-6-(trifluoromethyl)phenanthrene-9-carbaldehyde
SMILESO=Cc1cc2c(Cl)cc(Cl)cc2c2cc(C(F)(F)F)ccc12
InChIInChI=1S/C16H7Cl2F3O/c17-10-5-13-12-4-9(16(19,20)21)1-2-11(12)8(7-22)3-14(13)15(18)6-10/h1-7H
InChIKeyZBUKGLLJDMRAAF-UHFFFAOYSA-N
XLogP6.13
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500343.13
LogP ≤ 56.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', '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 1,3-dichloro-6-(trifluoromethyl)phenanthrene-9-carbaldehyde?
The IUPAC name of 1,3-dichloro-6-(trifluoromethyl)phenanthrene-9-carbaldehyde (CID 631177) is 1,3-dichloro-6-(trifluoromethyl)phenanthrene-9-carbaldehyde.
What is the SMILES notation for 1,3-dichloro-6-(trifluoromethyl)phenanthrene-9-carbaldehyde?
The canonical SMILES for 1,3-dichloro-6-(trifluoromethyl)phenanthrene-9-carbaldehyde is O=Cc1cc2c(Cl)cc(Cl)cc2c2cc(C(F)(F)F)ccc12.
What is the InChIKey of 1,3-dichloro-6-(trifluoromethyl)phenanthrene-9-carbaldehyde?
The InChIKey is ZBUKGLLJDMRAAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H7Cl2F3O/c17-10-5-13-12-4-9(16(19,20)21)1-2-11(12)8(7-22)3-14(13)15(18)6-10/h1-7H.
What are the key properties of 1,3-dichloro-6-(trifluoromethyl)phenanthrene-9-carbaldehyde?
1,3-dichloro-6-(trifluoromethyl)phenanthrene-9-carbaldehyde has a molecular weight of 343.13 g/mol, XLogP of 6.13, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dichloro-6-(trifluoromethyl)phenanthrene-9-carbaldehyde is sourced from PubChem (CID 631177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).