4-(5-fluorobenzotriazol-2-yl)-N,N-dimethylaniline

C14H13FN4 — CID 24756651

IUPAC4-(5-fluorobenzotriazol-2-yl)-N,N-dimethylaniline
SMILESCN(C)c1ccc(-n2nc3ccc(F)cc3n2)cc1
InChIInChI=1S/C14H13FN4/c1-18(2)11-4-6-12(7-5-11)19-16-13-8-3-10(15)9-14(13)17-19/h3-9H,1-2H3
InChIKeyFPQFQLVXQVHDIZ-UHFFFAOYSA-N
MW256.28 g/mol
LogP2.63
Rot. Bonds2

About 4-(5-fluorobenzotriazol-2-yl)-N,N-dimethylaniline

4-(5-fluorobenzotriazol-2-yl)-N,N-dimethylaniline (PubChem CID 24756651) has the molecular formula C14H13FN4 and a molecular weight of 256.28 g/mol. Its IUPAC name is 4-(5-fluorobenzotriazol-2-yl)-N,N-dimethylaniline.

Molecular Properties

Compound Name4-(5-fluorobenzotriazol-2-yl)-N,N-dimethylaniline
PubChem CID24756651
Molecular FormulaC14H13FN4
Molecular Weight256.28 g/mol
Exact Mass256.11
IUPAC Name4-(5-fluorobenzotriazol-2-yl)-N,N-dimethylaniline
SMILESCN(C)c1ccc(-n2nc3ccc(F)cc3n2)cc1
InChIInChI=1S/C14H13FN4/c1-18(2)11-4-6-12(7-5-11)19-16-13-8-3-10(15)9-14(13)17-19/h3-9H,1-2H3
InChIKeyFPQFQLVXQVHDIZ-UHFFFAOYSA-N
XLogP2.63
TPSA33.95 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.28
LogP ≤ 52.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(5-fluorobenzotriazol-2-yl)-N,N-dimethylaniline?
The IUPAC name of 4-(5-fluorobenzotriazol-2-yl)-N,N-dimethylaniline (CID 24756651) is 4-(5-fluorobenzotriazol-2-yl)-N,N-dimethylaniline.
What is the SMILES notation for 4-(5-fluorobenzotriazol-2-yl)-N,N-dimethylaniline?
The canonical SMILES for 4-(5-fluorobenzotriazol-2-yl)-N,N-dimethylaniline is CN(C)c1ccc(-n2nc3ccc(F)cc3n2)cc1.
What is the InChIKey of 4-(5-fluorobenzotriazol-2-yl)-N,N-dimethylaniline?
The InChIKey is FPQFQLVXQVHDIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13FN4/c1-18(2)11-4-6-12(7-5-11)19-16-13-8-3-10(15)9-14(13)17-19/h3-9H,1-2H3.
What are the key properties of 4-(5-fluorobenzotriazol-2-yl)-N,N-dimethylaniline?
4-(5-fluorobenzotriazol-2-yl)-N,N-dimethylaniline has a molecular weight of 256.28 g/mol, XLogP of 2.63, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-fluorobenzotriazol-2-yl)-N,N-dimethylaniline is sourced from PubChem (CID 24756651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).