N-[1-(benzotriazol-1-yl)butyl]-3-chloro-4-fluoroaniline

C16H16ClFN4 — CID 5213451

IUPACN-[1-(benzotriazol-1-yl)butyl]-3-chloro-4-fluoroaniline
SMILESCCCC(Nc1ccc(F)c(Cl)c1)n1nnc2ccccc21
InChIInChI=1S/C16H16ClFN4/c1-2-5-16(19-11-8-9-13(18)12(17)10-11)22-15-7-4-3-6-14(15)20-21-22/h3-4,6-10,16,19H,2,5H2,1H3
InChIKeyMDWZQIXPSWPPTR-UHFFFAOYSA-N
MW318.78 g/mol
LogP4.63
Rot. Bonds5

About N-[1-(benzotriazol-1-yl)butyl]-3-chloro-4-fluoroaniline

N-[1-(benzotriazol-1-yl)butyl]-3-chloro-4-fluoroaniline (PubChem CID 5213451) has the molecular formula C16H16ClFN4 and a molecular weight of 318.78 g/mol. Its IUPAC name is N-[1-(benzotriazol-1-yl)butyl]-3-chloro-4-fluoroaniline.

Molecular Properties

Compound NameN-[1-(benzotriazol-1-yl)butyl]-3-chloro-4-fluoroaniline
PubChem CID5213451
Molecular FormulaC16H16ClFN4
Molecular Weight318.78 g/mol
Exact Mass318.10
IUPAC NameN-[1-(benzotriazol-1-yl)butyl]-3-chloro-4-fluoroaniline
SMILESCCCC(Nc1ccc(F)c(Cl)c1)n1nnc2ccccc21
InChIInChI=1S/C16H16ClFN4/c1-2-5-16(19-11-8-9-13(18)12(17)10-11)22-15-7-4-3-6-14(15)20-21-22/h3-4,6-10,16,19H,2,5H2,1H3
InChIKeyMDWZQIXPSWPPTR-UHFFFAOYSA-N
XLogP4.63
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.78
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze N-[1-(benzotriazol-1-yl)butyl]-3-chloro-4-fluoroaniline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[1-(benzotriazol-1-yl)butyl]-3-chloro-4-fluoroaniline?
The IUPAC name of N-[1-(benzotriazol-1-yl)butyl]-3-chloro-4-fluoroaniline (CID 5213451) is N-[1-(benzotriazol-1-yl)butyl]-3-chloro-4-fluoroaniline.
What is the SMILES notation for N-[1-(benzotriazol-1-yl)butyl]-3-chloro-4-fluoroaniline?
The canonical SMILES for N-[1-(benzotriazol-1-yl)butyl]-3-chloro-4-fluoroaniline is CCCC(Nc1ccc(F)c(Cl)c1)n1nnc2ccccc21.
What is the InChIKey of N-[1-(benzotriazol-1-yl)butyl]-3-chloro-4-fluoroaniline?
The InChIKey is MDWZQIXPSWPPTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClFN4/c1-2-5-16(19-11-8-9-13(18)12(17)10-11)22-15-7-4-3-6-14(15)20-21-22/h3-4,6-10,16,19H,2,5H2,1H3.
What are the key properties of N-[1-(benzotriazol-1-yl)butyl]-3-chloro-4-fluoroaniline?
N-[1-(benzotriazol-1-yl)butyl]-3-chloro-4-fluoroaniline has a molecular weight of 318.78 g/mol, XLogP of 4.63, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(benzotriazol-1-yl)butyl]-3-chloro-4-fluoroaniline is sourced from PubChem (CID 5213451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).