1-(2,2,3,3-tetrafluoropropoxy)isoquinoline-4-carboxylic acid

C13H9F4NO3 — CID 106765779

IUPAC1-(2,2,3,3-tetrafluoropropoxy)isoquinoline-4-carboxylic acid
SMILESO=C(O)c1cnc(OCC(F)(F)C(F)F)c2ccccc12
InChIInChI=1S/C13H9F4NO3/c14-12(15)13(16,17)6-21-10-8-4-2-1-3-7(8)9(5-18-10)11(19)20/h1-5,12H,6H2,(H,19,20)
InChIKeyBSTCRBRKUYCRBZ-UHFFFAOYSA-N
MW303.21 g/mol
LogP3.21
Rot. Bonds5

About 1-(2,2,3,3-tetrafluoropropoxy)isoquinoline-4-carboxylic acid

1-(2,2,3,3-tetrafluoropropoxy)isoquinoline-4-carboxylic acid (PubChem CID 106765779) has the molecular formula C13H9F4NO3 and a molecular weight of 303.21 g/mol. Its IUPAC name is 1-(2,2,3,3-tetrafluoropropoxy)isoquinoline-4-carboxylic acid.

Molecular Properties

Compound Name1-(2,2,3,3-tetrafluoropropoxy)isoquinoline-4-carboxylic acid
PubChem CID106765779
Molecular FormulaC13H9F4NO3
Molecular Weight303.21 g/mol
Exact Mass303.05
IUPAC Name1-(2,2,3,3-tetrafluoropropoxy)isoquinoline-4-carboxylic acid
SMILESO=C(O)c1cnc(OCC(F)(F)C(F)F)c2ccccc12
InChIInChI=1S/C13H9F4NO3/c14-12(15)13(16,17)6-21-10-8-4-2-1-3-7(8)9(5-18-10)11(19)20/h1-5,12H,6H2,(H,19,20)
InChIKeyBSTCRBRKUYCRBZ-UHFFFAOYSA-N
XLogP3.21
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.21
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

6-(2,2,2-Trifluoroethoxy)pyridine-3-carboxylic acid
CID 2781028
5-(2-(2-(Benzyloxy)-5-(trifluoromethyl)phenyl)cyclopent-1-enyl)nicotinic acid
CID 21112865
3-[[5-(Trifluoromethyl)pyridin-2-yl]oxymethyl]benzoic acid
CID 155146132
Methyl Isoquinoline-4-carboxylate
CID 11830161
5-Oxochromeno[2,3-b]pyridine-3-carboxylic acid
CID 12852148
6-(Benzyloxy)pyridine-3-carboxylic acid
CID 277238
5-(4-methoxyphenyl)pyridine-3-carboxylic Acid
CID 4738583
6-(2-Fluorophenoxy)-3-pyridinecarboxylic acid
CID 16789793
6-(4-Fluorophenoxy)pyridine-3-carboxylic acid
CID 16790578
5-(3-Methoxyphenyl)pyridine-3-carboxylic acid
CID 20099619
6-Methoxyisoquinoline-4-carboxylic acid
CID 23064373
6-Ethoxy-5-fluoropyridine-3-carboxylic acid
CID 68615871

Frequently Asked Questions

What is the IUPAC name of 1-(2,2,3,3-tetrafluoropropoxy)isoquinoline-4-carboxylic acid?
The IUPAC name of 1-(2,2,3,3-tetrafluoropropoxy)isoquinoline-4-carboxylic acid (CID 106765779) is 1-(2,2,3,3-tetrafluoropropoxy)isoquinoline-4-carboxylic acid.
What is the SMILES notation for 1-(2,2,3,3-tetrafluoropropoxy)isoquinoline-4-carboxylic acid?
The canonical SMILES for 1-(2,2,3,3-tetrafluoropropoxy)isoquinoline-4-carboxylic acid is O=C(O)c1cnc(OCC(F)(F)C(F)F)c2ccccc12.
What is the InChIKey of 1-(2,2,3,3-tetrafluoropropoxy)isoquinoline-4-carboxylic acid?
The InChIKey is BSTCRBRKUYCRBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9F4NO3/c14-12(15)13(16,17)6-21-10-8-4-2-1-3-7(8)9(5-18-10)11(19)20/h1-5,12H,6H2,(H,19,20).
What are the key properties of 1-(2,2,3,3-tetrafluoropropoxy)isoquinoline-4-carboxylic acid?
1-(2,2,3,3-tetrafluoropropoxy)isoquinoline-4-carboxylic acid has a molecular weight of 303.21 g/mol, XLogP of 3.21, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,2,3,3-tetrafluoropropoxy)isoquinoline-4-carboxylic acid is sourced from PubChem (CID 106765779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).