3-[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]aniline

C15H10F2N2S — CID 43667884

IUPAC3-[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]aniline
SMILESNc1cccc(-c2nc(-c3ccc(F)c(F)c3)cs2)c1
InChIInChI=1S/C15H10F2N2S/c16-12-5-4-9(7-13(12)17)14-8-20-15(19-14)10-2-1-3-11(18)6-10/h1-8H,18H2
InChIKeyNXTDGXGTZMVARD-UHFFFAOYSA-N
MW288.32 g/mol
LogP4.34
Rot. Bonds2

About 3-[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]aniline

3-[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]aniline (PubChem CID 43667884) has the molecular formula C15H10F2N2S and a molecular weight of 288.32 g/mol. Its IUPAC name is 3-[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]aniline.

Molecular Properties

Compound Name3-[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]aniline
PubChem CID43667884
Molecular FormulaC15H10F2N2S
Molecular Weight288.32 g/mol
Exact Mass288.05
IUPAC Name3-[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]aniline
SMILESNc1cccc(-c2nc(-c3ccc(F)c(F)c3)cs2)c1
InChIInChI=1S/C15H10F2N2S/c16-12-5-4-9(7-13(12)17)14-8-20-15(19-14)10-2-1-3-11(18)6-10/h1-8H,18H2
InChIKeyNXTDGXGTZMVARD-UHFFFAOYSA-N
XLogP4.34
TPSA38.91 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.32
LogP ≤ 54.34
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-[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]aniline?
The IUPAC name of 3-[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]aniline (CID 43667884) is 3-[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]aniline.
What is the SMILES notation for 3-[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]aniline?
The canonical SMILES for 3-[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]aniline is Nc1cccc(-c2nc(-c3ccc(F)c(F)c3)cs2)c1.
What is the InChIKey of 3-[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]aniline?
The InChIKey is NXTDGXGTZMVARD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10F2N2S/c16-12-5-4-9(7-13(12)17)14-8-20-15(19-14)10-2-1-3-11(18)6-10/h1-8H,18H2.
What are the key properties of 3-[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]aniline?
3-[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]aniline has a molecular weight of 288.32 g/mol, XLogP of 4.34, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]aniline is sourced from PubChem (CID 43667884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).