3-[(3,4-difluorophenyl)methyl]benzotriazole-5-carboxylic acid

C14H9F2N3O2 — CID 82770777

IUPAC3-[(3,4-difluorophenyl)methyl]benzotriazole-5-carboxylic acid
SMILESO=C(O)c1ccc2nnn(Cc3ccc(F)c(F)c3)c2c1
InChIInChI=1S/C14H9F2N3O2/c15-10-3-1-8(5-11(10)16)7-19-13-6-9(14(20)21)2-4-12(13)17-18-19/h1-6H,7H2,(H,20,21)
InChIKeyQHCUBIOHFCJBDV-UHFFFAOYSA-N
MW289.24 g/mol
LogP2.46
Rot. Bonds3

About 3-[(3,4-difluorophenyl)methyl]benzotriazole-5-carboxylic acid

3-[(3,4-difluorophenyl)methyl]benzotriazole-5-carboxylic acid (PubChem CID 82770777) has the molecular formula C14H9F2N3O2 and a molecular weight of 289.24 g/mol. Its IUPAC name is 3-[(3,4-difluorophenyl)methyl]benzotriazole-5-carboxylic acid.

Molecular Properties

Compound Name3-[(3,4-difluorophenyl)methyl]benzotriazole-5-carboxylic acid
PubChem CID82770777
Molecular FormulaC14H9F2N3O2
Molecular Weight289.24 g/mol
Exact Mass289.07
IUPAC Name3-[(3,4-difluorophenyl)methyl]benzotriazole-5-carboxylic acid
SMILESO=C(O)c1ccc2nnn(Cc3ccc(F)c(F)c3)c2c1
InChIInChI=1S/C14H9F2N3O2/c15-10-3-1-8(5-11(10)16)7-19-13-6-9(14(20)21)2-4-12(13)17-18-19/h1-6H,7H2,(H,20,21)
InChIKeyQHCUBIOHFCJBDV-UHFFFAOYSA-N
XLogP2.46
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.24
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

Ibc 293
CID 2736690
1-ethyl-1H-1,2,3-benzotriazole-5-carboxylic acid
CID 2103992
Benzotriazol-1-yl 4-(dimethylamino)benzoate
CID 15959236
Benzotriazol-1-yl 4-(diethylamino)benzoate
CID 15959238
1-Cyclohexyl-1H-benzotriazole-5-carboxylic acid
CID 653819
1-Cyclopentyl-1,2,3-benzotriazole-5-carboxylic acid
CID 10198518
[2-[(3-Fluorophenyl)methyl-methylamino]-2-oxoethyl] 1-ethylbenzotriazole-5-carboxylate
CID 9104651
1-Butan-2-ylbenzotriazole-5-carboxylic acid
CID 10013684
1-pentyl-1H-benzotriazole-5-carboxylic acid
CID 10014206
1-(1-Methoxypropan-2-yl)benzotriazole-5-carboxylic acid
CID 10263467
1-Butyl-1,2,3-benzotriazole-5-carboxylic acid
CID 10331019
1-tert-Butyl-1,2,3-benzotriazole-5-carboxylic acid
CID 10398515

Frequently Asked Questions

What is the IUPAC name of 3-[(3,4-difluorophenyl)methyl]benzotriazole-5-carboxylic acid?
The IUPAC name of 3-[(3,4-difluorophenyl)methyl]benzotriazole-5-carboxylic acid (CID 82770777) is 3-[(3,4-difluorophenyl)methyl]benzotriazole-5-carboxylic acid.
What is the SMILES notation for 3-[(3,4-difluorophenyl)methyl]benzotriazole-5-carboxylic acid?
The canonical SMILES for 3-[(3,4-difluorophenyl)methyl]benzotriazole-5-carboxylic acid is O=C(O)c1ccc2nnn(Cc3ccc(F)c(F)c3)c2c1.
What is the InChIKey of 3-[(3,4-difluorophenyl)methyl]benzotriazole-5-carboxylic acid?
The InChIKey is QHCUBIOHFCJBDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9F2N3O2/c15-10-3-1-8(5-11(10)16)7-19-13-6-9(14(20)21)2-4-12(13)17-18-19/h1-6H,7H2,(H,20,21).
What are the key properties of 3-[(3,4-difluorophenyl)methyl]benzotriazole-5-carboxylic acid?
3-[(3,4-difluorophenyl)methyl]benzotriazole-5-carboxylic acid has a molecular weight of 289.24 g/mol, XLogP of 2.46, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3,4-difluorophenyl)methyl]benzotriazole-5-carboxylic acid is sourced from PubChem (CID 82770777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).