4-(2H-benzotriazol-5-ylmethyl)-2,2-difluoro-8-(1-hydroxyethyl)-3H-1,4-benzoxazin-3-ol

C17H16F2N4O3 — CID 123515489

IUPAC4-(2H-benzotriazol-5-ylmethyl)-2,2-difluoro-8-(1-hydroxyethyl)-3H-1,4-benzoxazin-3-ol
SMILESCC(O)c1cccc2c1OC(F)(F)C(O)N2Cc1ccc2n[nH]nc2c1
InChIInChI=1S/C17H16F2N4O3/c1-9(24)11-3-2-4-14-15(11)26-17(18,19)16(25)23(14)8-10-5-6-12-13(7-10)21-22-20-12/h2-7,9,16,24-25H,8H2,1H3,(H,20,21,22)
InChIKeyMPRUEPLTNNZNKI-UHFFFAOYSA-N
MW362.34 g/mol
LogP2.32
Rot. Bonds3

About 4-(2H-benzotriazol-5-ylmethyl)-2,2-difluoro-8-(1-hydroxyethyl)-3H-1,4-benzoxazin-3-ol

4-(2H-benzotriazol-5-ylmethyl)-2,2-difluoro-8-(1-hydroxyethyl)-3H-1,4-benzoxazin-3-ol (PubChem CID 123515489) has the molecular formula C17H16F2N4O3 and a molecular weight of 362.34 g/mol. Its IUPAC name is 4-(2H-benzotriazol-5-ylmethyl)-2,2-difluoro-8-(1-hydroxyethyl)-3H-1,4-benzoxazin-3-ol.

Molecular Properties

Compound Name4-(2H-benzotriazol-5-ylmethyl)-2,2-difluoro-8-(1-hydroxyethyl)-3H-1,4-benzoxazin-3-ol
PubChem CID123515489
Molecular FormulaC17H16F2N4O3
Molecular Weight362.34 g/mol
Exact Mass362.12
IUPAC Name4-(2H-benzotriazol-5-ylmethyl)-2,2-difluoro-8-(1-hydroxyethyl)-3H-1,4-benzoxazin-3-ol
SMILESCC(O)c1cccc2c1OC(F)(F)C(O)N2Cc1ccc2n[nH]nc2c1
InChIInChI=1S/C17H16F2N4O3/c1-9(24)11-3-2-4-14-15(11)26-17(18,19)16(25)23(14)8-10-5-6-12-13(7-10)21-22-20-12/h2-7,9,16,24-25H,8H2,1H3,(H,20,21,22)
InChIKeyMPRUEPLTNNZNKI-UHFFFAOYSA-N
XLogP2.32
TPSA94.50 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.34
LogP ≤ 52.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-(2H-benzotriazol-5-ylmethyl)-2,2-difluoro-8-(1-hydroxyethyl)-3H-1,4-benzoxazin-3-ol?
The IUPAC name of 4-(2H-benzotriazol-5-ylmethyl)-2,2-difluoro-8-(1-hydroxyethyl)-3H-1,4-benzoxazin-3-ol (CID 123515489) is 4-(2H-benzotriazol-5-ylmethyl)-2,2-difluoro-8-(1-hydroxyethyl)-3H-1,4-benzoxazin-3-ol.
What is the SMILES notation for 4-(2H-benzotriazol-5-ylmethyl)-2,2-difluoro-8-(1-hydroxyethyl)-3H-1,4-benzoxazin-3-ol?
The canonical SMILES for 4-(2H-benzotriazol-5-ylmethyl)-2,2-difluoro-8-(1-hydroxyethyl)-3H-1,4-benzoxazin-3-ol is CC(O)c1cccc2c1OC(F)(F)C(O)N2Cc1ccc2n[nH]nc2c1.
What is the InChIKey of 4-(2H-benzotriazol-5-ylmethyl)-2,2-difluoro-8-(1-hydroxyethyl)-3H-1,4-benzoxazin-3-ol?
The InChIKey is MPRUEPLTNNZNKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16F2N4O3/c1-9(24)11-3-2-4-14-15(11)26-17(18,19)16(25)23(14)8-10-5-6-12-13(7-10)21-22-20-12/h2-7,9,16,24-25H,8H2,1H3,(H,20,21,22).
What are the key properties of 4-(2H-benzotriazol-5-ylmethyl)-2,2-difluoro-8-(1-hydroxyethyl)-3H-1,4-benzoxazin-3-ol?
4-(2H-benzotriazol-5-ylmethyl)-2,2-difluoro-8-(1-hydroxyethyl)-3H-1,4-benzoxazin-3-ol has a molecular weight of 362.34 g/mol, XLogP of 2.32, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2H-benzotriazol-5-ylmethyl)-2,2-difluoro-8-(1-hydroxyethyl)-3H-1,4-benzoxazin-3-ol is sourced from PubChem (CID 123515489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).