3-fluoro-4-(1,3-thiazol-4-yl)aniline

C9H7FN2S — CID 57471880

IUPAC3-fluoro-4-(1,3-thiazol-4-yl)aniline
SMILESNc1ccc(-c2cscn2)c(F)c1
InChIInChI=1S/C9H7FN2S/c10-8-3-6(11)1-2-7(8)9-4-13-5-12-9/h1-5H,11H2
InChIKeyPYRLNKIRTRSIBR-UHFFFAOYSA-N
MW194.23 g/mol
LogP2.53
Rot. Bonds1

About 3-fluoro-4-(1,3-thiazol-4-yl)aniline

3-fluoro-4-(1,3-thiazol-4-yl)aniline (PubChem CID 57471880) has the molecular formula C9H7FN2S and a molecular weight of 194.23 g/mol. Its IUPAC name is 3-fluoro-4-(1,3-thiazol-4-yl)aniline.

Molecular Properties

Compound Name3-fluoro-4-(1,3-thiazol-4-yl)aniline
PubChem CID57471880
Molecular FormulaC9H7FN2S
Molecular Weight194.23 g/mol
Exact Mass194.03
IUPAC Name3-fluoro-4-(1,3-thiazol-4-yl)aniline
SMILESNc1ccc(-c2cscn2)c(F)c1
InChIInChI=1S/C9H7FN2S/c10-8-3-6(11)1-2-7(8)9-4-13-5-12-9/h1-5H,11H2
InChIKeyPYRLNKIRTRSIBR-UHFFFAOYSA-N
XLogP2.53
TPSA38.91 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.23
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-4-(1,3-thiazol-4-yl)aniline?
The IUPAC name of 3-fluoro-4-(1,3-thiazol-4-yl)aniline (CID 57471880) is 3-fluoro-4-(1,3-thiazol-4-yl)aniline.
What is the SMILES notation for 3-fluoro-4-(1,3-thiazol-4-yl)aniline?
The canonical SMILES for 3-fluoro-4-(1,3-thiazol-4-yl)aniline is Nc1ccc(-c2cscn2)c(F)c1.
What is the InChIKey of 3-fluoro-4-(1,3-thiazol-4-yl)aniline?
The InChIKey is PYRLNKIRTRSIBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7FN2S/c10-8-3-6(11)1-2-7(8)9-4-13-5-12-9/h1-5H,11H2.
What are the key properties of 3-fluoro-4-(1,3-thiazol-4-yl)aniline?
3-fluoro-4-(1,3-thiazol-4-yl)aniline has a molecular weight of 194.23 g/mol, XLogP of 2.53, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-(1,3-thiazol-4-yl)aniline is sourced from PubChem (CID 57471880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).