3-fluoroaniline

C6H6FN — CID 9742

IUPAC3-fluoroaniline
SMILESNc1cccc(F)c1
InChIInChI=1S/C6H6FN/c7-5-2-1-3-6(8)4-5/h1-4H,8H2
InChIKeyQZVQQUVWFIZUBQ-UHFFFAOYSA-N
MW111.12 g/mol
LogP1.41
Rot. Bonds

About 3-fluoroaniline

3-fluoroaniline (PubChem CID 9742) has the molecular formula C6H6FN and a molecular weight of 111.12 g/mol. Its IUPAC name is 3-fluoroaniline.

Molecular Properties

Compound Name3-fluoroaniline
PubChem CID9742
Molecular FormulaC6H6FN
Molecular Weight111.12 g/mol
Exact Mass111.05
IUPAC Name3-fluoroaniline
SMILESNc1cccc(F)c1
InChIInChI=1S/C6H6FN/c7-5-2-1-3-6(8)4-5/h1-4H,8H2
InChIKeyQZVQQUVWFIZUBQ-UHFFFAOYSA-N
XLogP1.41
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500111.12
LogP ≤ 51.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 3-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

Aniline
CID 6115
P-Phenylenediamine
CID 7814
M-Phenylenediamine
CID 7935
N-Phenylhydroxylamine
CID 7518
4-Fluoroaniline
CID 9731
1,4-Diaminobenzene dihydrochloride
CID 12205
Benzenamine hydrochloride (1:1)
CID 8870
O-Phenylenediamine
CID 7243
1,2-Phenylenediamine dihydrochloride
CID 11990
M-phenylenediamine dihydrochloride
CID 10941
2-Fluoroaniline
CID 9584
4-Iodoaniline
CID 10893

Frequently Asked Questions

What is the IUPAC name of 3-fluoroaniline?
The IUPAC name of 3-fluoroaniline (CID 9742) is 3-fluoroaniline.
What is the SMILES notation for 3-fluoroaniline?
The canonical SMILES for 3-fluoroaniline is Nc1cccc(F)c1.
What is the InChIKey of 3-fluoroaniline?
The InChIKey is QZVQQUVWFIZUBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6FN/c7-5-2-1-3-6(8)4-5/h1-4H,8H2.
What are the key properties of 3-fluoroaniline?
3-fluoroaniline has a molecular weight of 111.12 g/mol, XLogP of 1.41, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoroaniline is sourced from PubChem (CID 9742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).