7-chloro-3-(trifluoromethyl)phenanthrene-9-carboxylic acid

C16H8ClF3O2 — CID 629707

IUPAC7-chloro-3-(trifluoromethyl)phenanthrene-9-carboxylic acid
SMILESO=C(O)c1cc2ccc(C(F)(F)F)cc2c2ccc(Cl)cc12
InChIInChI=1S/C16H8ClF3O2/c17-10-3-4-11-12-6-9(16(18,19)20)2-1-8(12)5-14(15(21)22)13(11)7-10/h1-7H,(H,21,22)
InChIKeyOQNWILILOYBOBQ-UHFFFAOYSA-N
MW324.69 g/mol
LogP5.36
Rot. Bonds1

About 7-chloro-3-(trifluoromethyl)phenanthrene-9-carboxylic acid

7-chloro-3-(trifluoromethyl)phenanthrene-9-carboxylic acid (PubChem CID 629707) has the molecular formula C16H8ClF3O2 and a molecular weight of 324.69 g/mol. Its IUPAC name is 7-chloro-3-(trifluoromethyl)phenanthrene-9-carboxylic acid.

Molecular Properties

Compound Name7-chloro-3-(trifluoromethyl)phenanthrene-9-carboxylic acid
PubChem CID629707
Molecular FormulaC16H8ClF3O2
Molecular Weight324.69 g/mol
Exact Mass324.02
IUPAC Name7-chloro-3-(trifluoromethyl)phenanthrene-9-carboxylic acid
SMILESO=C(O)c1cc2ccc(C(F)(F)F)cc2c2ccc(Cl)cc12
InChIInChI=1S/C16H8ClF3O2/c17-10-3-4-11-12-6-9(16(18,19)20)2-1-8(12)5-14(15(21)22)13(11)7-10/h1-7H,(H,21,22)
InChIKeyOQNWILILOYBOBQ-UHFFFAOYSA-N
XLogP5.36
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500324.69
LogP ≤ 55.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

3-Phenanthrenecarboxylic acid
CID 24056
Phenanthrene-4-carboxylic acid
CID 181727
4-Biphenylcarboxylic acid, 4'-chloro-
CID 616002
2-Anthracenecarboxylic Acid
CID 101325
3-(Naphthalen-2-yl)benzoic acid
CID 2760150
1-Anthracenecarboxylic Acid
CID 150789
Bms641
CID 22737393
4-[1-(3-Chloro-5,5,8,8-tetramethyl-5,6,7,8-tetrahydro-naphthalen-2-yl)-vinyl]-benzoic acid
CID 9799442
4-(3-Chloro-5,5,8,8-tetramethyl-5,6,7,8-tetrahydro-naphthalene-2-carbonyl)-benzoic acid
CID 9907433
4-[(5,6-Dihydro-5,5-dimethyl-8-(4-chlorophenyl)-2-naphthalenyl)ethynyl]benzoic Acid
CID 9931522
1,8-Naphthalenedicarboxylic acid, 4-chloro-
CID 202954
3'-Chloro-biphenyl-4-carboxylic acid
CID 2757417

Frequently Asked Questions

What is the IUPAC name of 7-chloro-3-(trifluoromethyl)phenanthrene-9-carboxylic acid?
The IUPAC name of 7-chloro-3-(trifluoromethyl)phenanthrene-9-carboxylic acid (CID 629707) is 7-chloro-3-(trifluoromethyl)phenanthrene-9-carboxylic acid.
What is the SMILES notation for 7-chloro-3-(trifluoromethyl)phenanthrene-9-carboxylic acid?
The canonical SMILES for 7-chloro-3-(trifluoromethyl)phenanthrene-9-carboxylic acid is O=C(O)c1cc2ccc(C(F)(F)F)cc2c2ccc(Cl)cc12.
What is the InChIKey of 7-chloro-3-(trifluoromethyl)phenanthrene-9-carboxylic acid?
The InChIKey is OQNWILILOYBOBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H8ClF3O2/c17-10-3-4-11-12-6-9(16(18,19)20)2-1-8(12)5-14(15(21)22)13(11)7-10/h1-7H,(H,21,22).
What are the key properties of 7-chloro-3-(trifluoromethyl)phenanthrene-9-carboxylic acid?
7-chloro-3-(trifluoromethyl)phenanthrene-9-carboxylic acid has a molecular weight of 324.69 g/mol, XLogP of 5.36, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-3-(trifluoromethyl)phenanthrene-9-carboxylic acid is sourced from PubChem (CID 629707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).