2-fluoro-4-[2-(1,3-thiazol-4-yl)ethylamino]benzonitrile

C12H10FN3S — CID 115367543

IUPAC2-fluoro-4-[2-(1,3-thiazol-4-yl)ethylamino]benzonitrile
SMILESN#Cc1ccc(NCCc2cscn2)cc1F
InChIInChI=1S/C12H10FN3S/c13-12-5-10(2-1-9(12)6-14)15-4-3-11-7-17-8-16-11/h1-2,5,7-8,15H,3-4H2
InChIKeyTZDDAZZSUJLBPD-UHFFFAOYSA-N
MW247.30 g/mol
LogP2.81
Rot. Bonds4

About 2-fluoro-4-[2-(1,3-thiazol-4-yl)ethylamino]benzonitrile

2-fluoro-4-[2-(1,3-thiazol-4-yl)ethylamino]benzonitrile (PubChem CID 115367543) has the molecular formula C12H10FN3S and a molecular weight of 247.30 g/mol. Its IUPAC name is 2-fluoro-4-[2-(1,3-thiazol-4-yl)ethylamino]benzonitrile.

Molecular Properties

Compound Name2-fluoro-4-[2-(1,3-thiazol-4-yl)ethylamino]benzonitrile
PubChem CID115367543
Molecular FormulaC12H10FN3S
Molecular Weight247.30 g/mol
Exact Mass247.06
IUPAC Name2-fluoro-4-[2-(1,3-thiazol-4-yl)ethylamino]benzonitrile
SMILESN#Cc1ccc(NCCc2cscn2)cc1F
InChIInChI=1S/C12H10FN3S/c13-12-5-10(2-1-9(12)6-14)15-4-3-11-7-17-8-16-11/h1-2,5,7-8,15H,3-4H2
InChIKeyTZDDAZZSUJLBPD-UHFFFAOYSA-N
XLogP2.81
TPSA48.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.30
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-amino-5-[2-(1,3-thiazol-4-yl)ethylamino]benzonitrile
CID 115499504
5-[2-(1,3-thiazol-4-yl)ethylamino]pyridine-2-carbonitrile
CID 79829755
2-fluoro-4-(1,3-thiazol-4-ylmethoxy)benzonitrile
CID 78952690
2-fluoro-4-[2-(1,2,4-oxadiazol-3-yl)ethylamino]benzonitrile
CID 114183799
2-fluoro-4-(propylamino)benzonitrile
CID 115366947
4-[2-(2,4-dichlorophenyl)ethylamino]-2-fluorobenzonitrile
CID 115367084
3-methyl-2-[2-(1,3-thiazol-4-yl)ethylamino]benzonitrile
CID 107106915
5-amino-2-[2-(1,3-thiazol-4-yl)ethylamino]pyridine-3-carbonitrile
CID 63831128
3,4-difluoro-N-(1,3-thiazol-4-ylmethyl)aniline
CID 60687488
2-chloro-5-(1,3-thiazol-4-ylmethylamino)benzonitrile
CID 60721480
2,6-difluoro-1-N-[2-(1,3-thiazol-4-yl)ethyl]benzene-1,4-diamine
CID 63830219
3,5-difluoro-4-[2-(1,3-thiazol-4-yl)ethylamino]benzoic acid
CID 63825206

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-4-[2-(1,3-thiazol-4-yl)ethylamino]benzonitrile?
The IUPAC name of 2-fluoro-4-[2-(1,3-thiazol-4-yl)ethylamino]benzonitrile (CID 115367543) is 2-fluoro-4-[2-(1,3-thiazol-4-yl)ethylamino]benzonitrile.
What is the SMILES notation for 2-fluoro-4-[2-(1,3-thiazol-4-yl)ethylamino]benzonitrile?
The canonical SMILES for 2-fluoro-4-[2-(1,3-thiazol-4-yl)ethylamino]benzonitrile is N#Cc1ccc(NCCc2cscn2)cc1F.
What is the InChIKey of 2-fluoro-4-[2-(1,3-thiazol-4-yl)ethylamino]benzonitrile?
The InChIKey is TZDDAZZSUJLBPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10FN3S/c13-12-5-10(2-1-9(12)6-14)15-4-3-11-7-17-8-16-11/h1-2,5,7-8,15H,3-4H2.
What are the key properties of 2-fluoro-4-[2-(1,3-thiazol-4-yl)ethylamino]benzonitrile?
2-fluoro-4-[2-(1,3-thiazol-4-yl)ethylamino]benzonitrile has a molecular weight of 247.30 g/mol, XLogP of 2.81, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-4-[2-(1,3-thiazol-4-yl)ethylamino]benzonitrile is sourced from PubChem (CID 115367543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).