3-fluoro-2-methyl-4-(1-methylbenzotriazol-5-yl)oxyaniline

C14H13FN4O — CID 164561827

IUPAC3-fluoro-2-methyl-4-(1-methylbenzotriazol-5-yl)oxyaniline
SMILESCc1c(N)ccc(Oc2ccc3c(c2)nnn3C)c1F
InChIInChI=1S/C14H13FN4O/c1-8-10(16)4-6-13(14(8)15)20-9-3-5-12-11(7-9)17-18-19(12)2/h3-7H,16H2,1-2H3
InChIKeyKBYZYZTYWHSUCM-UHFFFAOYSA-N
MW272.28 g/mol
LogP2.79
Rot. Bonds2

About 3-fluoro-2-methyl-4-(1-methylbenzotriazol-5-yl)oxyaniline

3-fluoro-2-methyl-4-(1-methylbenzotriazol-5-yl)oxyaniline (PubChem CID 164561827) has the molecular formula C14H13FN4O and a molecular weight of 272.28 g/mol. Its IUPAC name is 3-fluoro-2-methyl-4-(1-methylbenzotriazol-5-yl)oxyaniline.

Molecular Properties

Compound Name3-fluoro-2-methyl-4-(1-methylbenzotriazol-5-yl)oxyaniline
PubChem CID164561827
Molecular FormulaC14H13FN4O
Molecular Weight272.28 g/mol
Exact Mass272.11
IUPAC Name3-fluoro-2-methyl-4-(1-methylbenzotriazol-5-yl)oxyaniline
SMILESCc1c(N)ccc(Oc2ccc3c(c2)nnn3C)c1F
InChIInChI=1S/C14H13FN4O/c1-8-10(16)4-6-13(14(8)15)20-9-3-5-12-11(7-9)17-18-19(12)2/h3-7H,16H2,1-2H3
InChIKeyKBYZYZTYWHSUCM-UHFFFAOYSA-N
XLogP2.79
TPSA65.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.28
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-2-methyl-4-(1-methylbenzotriazol-5-yl)oxyaniline?
The IUPAC name of 3-fluoro-2-methyl-4-(1-methylbenzotriazol-5-yl)oxyaniline (CID 164561827) is 3-fluoro-2-methyl-4-(1-methylbenzotriazol-5-yl)oxyaniline.
What is the SMILES notation for 3-fluoro-2-methyl-4-(1-methylbenzotriazol-5-yl)oxyaniline?
The canonical SMILES for 3-fluoro-2-methyl-4-(1-methylbenzotriazol-5-yl)oxyaniline is Cc1c(N)ccc(Oc2ccc3c(c2)nnn3C)c1F.
What is the InChIKey of 3-fluoro-2-methyl-4-(1-methylbenzotriazol-5-yl)oxyaniline?
The InChIKey is KBYZYZTYWHSUCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13FN4O/c1-8-10(16)4-6-13(14(8)15)20-9-3-5-12-11(7-9)17-18-19(12)2/h3-7H,16H2,1-2H3.
What are the key properties of 3-fluoro-2-methyl-4-(1-methylbenzotriazol-5-yl)oxyaniline?
3-fluoro-2-methyl-4-(1-methylbenzotriazol-5-yl)oxyaniline has a molecular weight of 272.28 g/mol, XLogP of 2.79, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-2-methyl-4-(1-methylbenzotriazol-5-yl)oxyaniline is sourced from PubChem (CID 164561827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).