3-fluoro-4-(1,3-thiazol-2-ylmethylamino)benzonitrile

C11H8FN3S — CID 61283487

IUPAC3-fluoro-4-(1,3-thiazol-2-ylmethylamino)benzonitrile
SMILESN#Cc1ccc(NCc2nccs2)c(F)c1
InChIInChI=1S/C11H8FN3S/c12-9-5-8(6-13)1-2-10(9)15-7-11-14-3-4-16-11/h1-5,15H,7H2
InChIKeyMVLRMLUIVWERHI-UHFFFAOYSA-N
MW233.27 g/mol
LogP2.77
Rot. Bonds3

About 3-fluoro-4-(1,3-thiazol-2-ylmethylamino)benzonitrile

3-fluoro-4-(1,3-thiazol-2-ylmethylamino)benzonitrile (PubChem CID 61283487) has the molecular formula C11H8FN3S and a molecular weight of 233.27 g/mol. Its IUPAC name is 3-fluoro-4-(1,3-thiazol-2-ylmethylamino)benzonitrile.

Molecular Properties

Compound Name3-fluoro-4-(1,3-thiazol-2-ylmethylamino)benzonitrile
PubChem CID61283487
Molecular FormulaC11H8FN3S
Molecular Weight233.27 g/mol
Exact Mass233.04
IUPAC Name3-fluoro-4-(1,3-thiazol-2-ylmethylamino)benzonitrile
SMILESN#Cc1ccc(NCc2nccs2)c(F)c1
InChIInChI=1S/C11H8FN3S/c12-9-5-8(6-13)1-2-10(9)15-7-11-14-3-4-16-11/h1-5,15H,7H2
InChIKeyMVLRMLUIVWERHI-UHFFFAOYSA-N
XLogP2.77
TPSA48.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.27
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-(1,3-thiazol-2-ylmethylamino)benzonitrile?
The IUPAC name of 3-fluoro-4-(1,3-thiazol-2-ylmethylamino)benzonitrile (CID 61283487) is 3-fluoro-4-(1,3-thiazol-2-ylmethylamino)benzonitrile.
What is the SMILES notation for 3-fluoro-4-(1,3-thiazol-2-ylmethylamino)benzonitrile?
The canonical SMILES for 3-fluoro-4-(1,3-thiazol-2-ylmethylamino)benzonitrile is N#Cc1ccc(NCc2nccs2)c(F)c1.
What is the InChIKey of 3-fluoro-4-(1,3-thiazol-2-ylmethylamino)benzonitrile?
The InChIKey is MVLRMLUIVWERHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8FN3S/c12-9-5-8(6-13)1-2-10(9)15-7-11-14-3-4-16-11/h1-5,15H,7H2.
What are the key properties of 3-fluoro-4-(1,3-thiazol-2-ylmethylamino)benzonitrile?
3-fluoro-4-(1,3-thiazol-2-ylmethylamino)benzonitrile has a molecular weight of 233.27 g/mol, XLogP of 2.77, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-(1,3-thiazol-2-ylmethylamino)benzonitrile is sourced from PubChem (CID 61283487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).