(E)-3-[4-(difluoromethyl)-1-methylbenzotriazol-5-yl]prop-2-enoic acid

C11H9F2N3O2 — CID 146372709

IUPAC(E)-3-[4-(difluoromethyl)-1-methylbenzotriazol-5-yl]prop-2-enoic acid
SMILESCn1nnc2c(C(F)F)c(/C=C/C(=O)O)ccc21
InChIInChI=1S/C11H9F2N3O2/c1-16-7-4-2-6(3-5-8(17)18)9(11(12)13)10(7)14-15-16/h2-5,11H,1H3,(H,17,18)/b5-3+
InChIKeyXSOISYGGMHGUCL-HWKANZROSA-N
MW253.21 g/mol
LogP2.00
Rot. Bonds3

About (E)-3-[4-(difluoromethyl)-1-methylbenzotriazol-5-yl]prop-2-enoic acid

(E)-3-[4-(difluoromethyl)-1-methylbenzotriazol-5-yl]prop-2-enoic acid (PubChem CID 146372709) has the molecular formula C11H9F2N3O2 and a molecular weight of 253.21 g/mol. Its IUPAC name is (E)-3-[4-(difluoromethyl)-1-methylbenzotriazol-5-yl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[4-(difluoromethyl)-1-methylbenzotriazol-5-yl]prop-2-enoic acid
PubChem CID146372709
Molecular FormulaC11H9F2N3O2
Molecular Weight253.21 g/mol
Exact Mass253.07
IUPAC Name(E)-3-[4-(difluoromethyl)-1-methylbenzotriazol-5-yl]prop-2-enoic acid
SMILESCn1nnc2c(C(F)F)c(/C=C/C(=O)O)ccc21
InChIInChI=1S/C11H9F2N3O2/c1-16-7-4-2-6(3-5-8(17)18)9(11(12)13)10(7)14-15-16/h2-5,11H,1H3,(H,17,18)/b5-3+
InChIKeyXSOISYGGMHGUCL-HWKANZROSA-N
XLogP2.00
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.21
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-(difluoromethyl)-1-methylbenzotriazol-5-yl]prop-2-enoic acid?
The IUPAC name of (E)-3-[4-(difluoromethyl)-1-methylbenzotriazol-5-yl]prop-2-enoic acid (CID 146372709) is (E)-3-[4-(difluoromethyl)-1-methylbenzotriazol-5-yl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[4-(difluoromethyl)-1-methylbenzotriazol-5-yl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[4-(difluoromethyl)-1-methylbenzotriazol-5-yl]prop-2-enoic acid is Cn1nnc2c(C(F)F)c(/C=C/C(=O)O)ccc21.
What is the InChIKey of (E)-3-[4-(difluoromethyl)-1-methylbenzotriazol-5-yl]prop-2-enoic acid?
The InChIKey is XSOISYGGMHGUCL-HWKANZROSA-N. The full InChI is InChI=1S/C11H9F2N3O2/c1-16-7-4-2-6(3-5-8(17)18)9(11(12)13)10(7)14-15-16/h2-5,11H,1H3,(H,17,18)/b5-3+.
What are the key properties of (E)-3-[4-(difluoromethyl)-1-methylbenzotriazol-5-yl]prop-2-enoic acid?
(E)-3-[4-(difluoromethyl)-1-methylbenzotriazol-5-yl]prop-2-enoic acid has a molecular weight of 253.21 g/mol, XLogP of 2.00, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-(difluoromethyl)-1-methylbenzotriazol-5-yl]prop-2-enoic acid is sourced from PubChem (CID 146372709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).