3-(2,2,3,3-tetrafluoropropyl)benzotriazole-4-carboxylic acid

C10H7F4N3O2 — CID 106293446

IUPAC3-(2,2,3,3-tetrafluoropropyl)benzotriazole-4-carboxylic acid
SMILESO=C(O)c1cccc2nnn(CC(F)(F)C(F)F)c12
InChIInChI=1S/C10H7F4N3O2/c11-9(12)10(13,14)4-17-7-5(8(18)19)2-1-3-6(7)15-16-17/h1-3,9H,4H2,(H,18,19)
InChIKeyYXHYPMVTORXYFB-UHFFFAOYSA-N
MW277.18 g/mol
LogP2.03
Rot. Bonds4

About 3-(2,2,3,3-tetrafluoropropyl)benzotriazole-4-carboxylic acid

3-(2,2,3,3-tetrafluoropropyl)benzotriazole-4-carboxylic acid (PubChem CID 106293446) has the molecular formula C10H7F4N3O2 and a molecular weight of 277.18 g/mol. Its IUPAC name is 3-(2,2,3,3-tetrafluoropropyl)benzotriazole-4-carboxylic acid.

Molecular Properties

Compound Name3-(2,2,3,3-tetrafluoropropyl)benzotriazole-4-carboxylic acid
PubChem CID106293446
Molecular FormulaC10H7F4N3O2
Molecular Weight277.18 g/mol
Exact Mass277.05
IUPAC Name3-(2,2,3,3-tetrafluoropropyl)benzotriazole-4-carboxylic acid
SMILESO=C(O)c1cccc2nnn(CC(F)(F)C(F)F)c12
InChIInChI=1S/C10H7F4N3O2/c11-9(12)10(13,14)4-17-7-5(8(18)19)2-1-3-6(7)15-16-17/h1-3,9H,4H2,(H,18,19)
InChIKeyYXHYPMVTORXYFB-UHFFFAOYSA-N
XLogP2.03
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.18
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[3-(dimethylamino)-2,2-dimethylpropyl]benzotriazole-4-carboxylic acid
CID 115931807
3-propylbenzotriazole-4-carboxylic acid
CID 112576582
3-[2-(methanesulfonamido)-2-methylpropyl]benzotriazole-4-carboxylic acid
CID 115931991
3-(2-carbamoyloxyethyl)benzotriazole-4-carboxylic acid
CID 112576777
3-[2-(tert-butylamino)-2-oxoethyl]benzotriazole-4-carboxylic acid
CID 115932056
3-(3-methylsulfanylpropyl)benzotriazole-4-carboxylic acid
CID 112576726
3-[(2-ethylphenyl)methyl]benzotriazole-4-carboxylic acid
CID 115932004
3-(2-piperidin-1-ylethyl)benzotriazole-4-carboxylic acid
CID 115931921
3-(2-ethylhexyl)benzotriazole-4-carboxylic acid
CID 107815510
3-[3-(diethylamino)propyl]benzotriazole-4-carboxylic acid
CID 115931841
3-[2-(2-methylphenyl)ethyl]benzotriazole-4-carboxylic acid
CID 115932035
3-[2-(2-methylpyrazol-3-yl)ethyl]benzotriazole-4-carboxylic acid
CID 103007353

Frequently Asked Questions

What is the IUPAC name of 3-(2,2,3,3-tetrafluoropropyl)benzotriazole-4-carboxylic acid?
The IUPAC name of 3-(2,2,3,3-tetrafluoropropyl)benzotriazole-4-carboxylic acid (CID 106293446) is 3-(2,2,3,3-tetrafluoropropyl)benzotriazole-4-carboxylic acid.
What is the SMILES notation for 3-(2,2,3,3-tetrafluoropropyl)benzotriazole-4-carboxylic acid?
The canonical SMILES for 3-(2,2,3,3-tetrafluoropropyl)benzotriazole-4-carboxylic acid is O=C(O)c1cccc2nnn(CC(F)(F)C(F)F)c12.
What is the InChIKey of 3-(2,2,3,3-tetrafluoropropyl)benzotriazole-4-carboxylic acid?
The InChIKey is YXHYPMVTORXYFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7F4N3O2/c11-9(12)10(13,14)4-17-7-5(8(18)19)2-1-3-6(7)15-16-17/h1-3,9H,4H2,(H,18,19).
What are the key properties of 3-(2,2,3,3-tetrafluoropropyl)benzotriazole-4-carboxylic acid?
3-(2,2,3,3-tetrafluoropropyl)benzotriazole-4-carboxylic acid has a molecular weight of 277.18 g/mol, XLogP of 2.03, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,2,3,3-tetrafluoropropyl)benzotriazole-4-carboxylic acid is sourced from PubChem (CID 106293446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).