3-[5-(3-chloro-4-methylphenyl)imidazol-1-yl]-4-fluoroaniline

C16H13ClFN3 — CID 106819399

IUPAC3-[5-(3-chloro-4-methylphenyl)imidazol-1-yl]-4-fluoroaniline
SMILESCc1ccc(-c2cncn2-c2cc(N)ccc2F)cc1Cl
InChIInChI=1S/C16H13ClFN3/c1-10-2-3-11(6-13(10)17)16-8-20-9-21(16)15-7-12(19)4-5-14(15)18/h2-9H,19H2,1H3
InChIKeyNHKZJWQVVDWVBT-UHFFFAOYSA-N
MW301.75 g/mol
LogP4.22
Rot. Bonds2

About 3-[5-(3-chloro-4-methylphenyl)imidazol-1-yl]-4-fluoroaniline

3-[5-(3-chloro-4-methylphenyl)imidazol-1-yl]-4-fluoroaniline (PubChem CID 106819399) has the molecular formula C16H13ClFN3 and a molecular weight of 301.75 g/mol. Its IUPAC name is 3-[5-(3-chloro-4-methylphenyl)imidazol-1-yl]-4-fluoroaniline.

Molecular Properties

Compound Name3-[5-(3-chloro-4-methylphenyl)imidazol-1-yl]-4-fluoroaniline
PubChem CID106819399
Molecular FormulaC16H13ClFN3
Molecular Weight301.75 g/mol
Exact Mass301.08
IUPAC Name3-[5-(3-chloro-4-methylphenyl)imidazol-1-yl]-4-fluoroaniline
SMILESCc1ccc(-c2cncn2-c2cc(N)ccc2F)cc1Cl
InChIInChI=1S/C16H13ClFN3/c1-10-2-3-11(6-13(10)17)16-8-20-9-21(16)15-7-12(19)4-5-14(15)18/h2-9H,19H2,1H3
InChIKeyNHKZJWQVVDWVBT-UHFFFAOYSA-N
XLogP4.22
TPSA43.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.75
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-[5-(3-chloro-4-methylphenyl)imidazol-1-yl]-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

Related Compounds

5-[3-(4-bromo-2,5-difluorophenyl)imidazol-4-yl]pyridin-2-amine
CID 107608575
4-(3-chloro-4-methylphenyl)pyridin-3-amine
CID 83166863
2-[3-(5-chloro-2-fluorophenyl)imidazol-4-yl]-3-methylbutan-1-amine
CID 107443874
3-[1-(5-chloro-2-fluorophenyl)tetrazol-5-yl]-4-methylaniline
CID 61352684
5-(3-chloro-4-methylphenyl)-2-fluorobenzaldehyde
CID 115504092
2-[5-(3-chloro-4-methylphenyl)imidazol-1-yl]-N-(2-methoxyethyl)ethanamine
CID 106819455
2-chloro-4-(4-chloro-2-methylphenyl)-1-methylbenzene
CID 70919846
4-[5-(6-amino-3-pyridinyl)imidazol-1-yl]-3-methylphenol
CID 114720896
4-[3-(4-bromo-2-fluorophenyl)imidazol-4-yl]pyridin-2-amine
CID 114716657
(1R)-1-[3-(3-chloro-4-methylphenyl)imidazol-4-yl]propan-1-amine
CID 104941641
1-[3-(3-chloro-4-methylphenyl)imidazol-4-yl]ethanamine
CID 114702831
3-chloro-4-(2,6-difluoro-3-methylphenyl)aniline
CID 107615986

Frequently Asked Questions

What is the IUPAC name of 3-[5-(3-chloro-4-methylphenyl)imidazol-1-yl]-4-fluoroaniline?
The IUPAC name of 3-[5-(3-chloro-4-methylphenyl)imidazol-1-yl]-4-fluoroaniline (CID 106819399) is 3-[5-(3-chloro-4-methylphenyl)imidazol-1-yl]-4-fluoroaniline.
What is the SMILES notation for 3-[5-(3-chloro-4-methylphenyl)imidazol-1-yl]-4-fluoroaniline?
The canonical SMILES for 3-[5-(3-chloro-4-methylphenyl)imidazol-1-yl]-4-fluoroaniline is Cc1ccc(-c2cncn2-c2cc(N)ccc2F)cc1Cl.
What is the InChIKey of 3-[5-(3-chloro-4-methylphenyl)imidazol-1-yl]-4-fluoroaniline?
The InChIKey is NHKZJWQVVDWVBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClFN3/c1-10-2-3-11(6-13(10)17)16-8-20-9-21(16)15-7-12(19)4-5-14(15)18/h2-9H,19H2,1H3.
What are the key properties of 3-[5-(3-chloro-4-methylphenyl)imidazol-1-yl]-4-fluoroaniline?
3-[5-(3-chloro-4-methylphenyl)imidazol-1-yl]-4-fluoroaniline has a molecular weight of 301.75 g/mol, XLogP of 4.22, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(3-chloro-4-methylphenyl)imidazol-1-yl]-4-fluoroaniline is sourced from PubChem (CID 106819399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).