4-fluoro-1-N-[2-(1,3-thiazol-2-yl)propyl]benzene-1,2-diamine

C12H14FN3S — CID 114127004

IUPAC4-fluoro-1-N-[2-(1,3-thiazol-2-yl)propyl]benzene-1,2-diamine
SMILESCC(CNc1ccc(F)cc1N)c1nccs1
InChIInChI=1S/C12H14FN3S/c1-8(12-15-4-5-17-12)7-16-11-3-2-9(13)6-10(11)14/h2-6,8,16H,7,14H2,1H3
InChIKeyIVUHOBIUBOXALG-UHFFFAOYSA-N
MW251.33 g/mol
LogP3.08
Rot. Bonds4

About 4-fluoro-1-N-[2-(1,3-thiazol-2-yl)propyl]benzene-1,2-diamine

4-fluoro-1-N-[2-(1,3-thiazol-2-yl)propyl]benzene-1,2-diamine (PubChem CID 114127004) has the molecular formula C12H14FN3S and a molecular weight of 251.33 g/mol. Its IUPAC name is 4-fluoro-1-N-[2-(1,3-thiazol-2-yl)propyl]benzene-1,2-diamine.

Molecular Properties

Compound Name4-fluoro-1-N-[2-(1,3-thiazol-2-yl)propyl]benzene-1,2-diamine
PubChem CID114127004
Molecular FormulaC12H14FN3S
Molecular Weight251.33 g/mol
Exact Mass251.09
IUPAC Name4-fluoro-1-N-[2-(1,3-thiazol-2-yl)propyl]benzene-1,2-diamine
SMILESCC(CNc1ccc(F)cc1N)c1nccs1
InChIInChI=1S/C12H14FN3S/c1-8(12-15-4-5-17-12)7-16-11-3-2-9(13)6-10(11)14/h2-6,8,16H,7,14H2,1H3
InChIKeyIVUHOBIUBOXALG-UHFFFAOYSA-N
XLogP3.08
TPSA50.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.33
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-fluoro-1-N-(2-phenylpropyl)benzene-1,2-diamine
CID 104591215
3-chloro-N-[2-(1,3-thiazol-2-yl)propyl]pyridin-4-amine
CID 104577268
2-bromo-4-fluoro-N-[1-(1,3-thiazol-2-yl)ethyl]aniline
CID 64993154
2-fluoro-6-[2-(1,3-thiazol-2-yl)propylamino]benzonitrile
CID 104577319
N-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-2-(1,3-thiazol-2-yl)propan-1-amine
CID 104588751
N-[2-(1,3-thiazol-2-yl)propyl]pyrimidin-2-amine
CID 104577139
5-fluoro-N-[2-(1,3-thiazol-2-yl)propyl]-2,3-dihydro-1H-inden-1-amine
CID 104584945
4-methyl-2-[2-(1,3-thiazol-2-yl)propylamino]benzoic acid
CID 114127990
5-amino-6-[2-(1,3-thiazol-2-yl)propylamino]pyridine-3-carboxylic acid
CID 114129018
4-fluoro-1-N-(3-methylbutyl)benzene-1,2-diamine
CID 18334758
3-ethoxy-N-[2-(1,3-thiazol-2-yl)propyl]pyridin-2-amine
CID 114127933
N-[(4-tert-butylphenyl)methyl]-2-(1,3-thiazol-2-yl)propan-1-amine
CID 104588811

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-1-N-[2-(1,3-thiazol-2-yl)propyl]benzene-1,2-diamine?
The IUPAC name of 4-fluoro-1-N-[2-(1,3-thiazol-2-yl)propyl]benzene-1,2-diamine (CID 114127004) is 4-fluoro-1-N-[2-(1,3-thiazol-2-yl)propyl]benzene-1,2-diamine.
What is the SMILES notation for 4-fluoro-1-N-[2-(1,3-thiazol-2-yl)propyl]benzene-1,2-diamine?
The canonical SMILES for 4-fluoro-1-N-[2-(1,3-thiazol-2-yl)propyl]benzene-1,2-diamine is CC(CNc1ccc(F)cc1N)c1nccs1.
What is the InChIKey of 4-fluoro-1-N-[2-(1,3-thiazol-2-yl)propyl]benzene-1,2-diamine?
The InChIKey is IVUHOBIUBOXALG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14FN3S/c1-8(12-15-4-5-17-12)7-16-11-3-2-9(13)6-10(11)14/h2-6,8,16H,7,14H2,1H3.
What are the key properties of 4-fluoro-1-N-[2-(1,3-thiazol-2-yl)propyl]benzene-1,2-diamine?
4-fluoro-1-N-[2-(1,3-thiazol-2-yl)propyl]benzene-1,2-diamine has a molecular weight of 251.33 g/mol, XLogP of 3.08, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-1-N-[2-(1,3-thiazol-2-yl)propyl]benzene-1,2-diamine is sourced from PubChem (CID 114127004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).