3-fluoro-2-nitro-N-[2-(1,3-thiazol-2-yl)ethyl]aniline

C11H10FN3O2S — CID 62196976

IUPAC3-fluoro-2-nitro-N-[2-(1,3-thiazol-2-yl)ethyl]aniline
SMILESO=[N+]([O-])c1c(F)cccc1NCCc1nccs1
InChIInChI=1S/C11H10FN3O2S/c12-8-2-1-3-9(11(8)15(16)17)13-5-4-10-14-6-7-18-10/h1-3,6-7,13H,4-5H2
InChIKeyBAGKZMZWYPNUCH-UHFFFAOYSA-N
MW267.28 g/mol
LogP2.85
Rot. Bonds5

About 3-fluoro-2-nitro-N-[2-(1,3-thiazol-2-yl)ethyl]aniline

3-fluoro-2-nitro-N-[2-(1,3-thiazol-2-yl)ethyl]aniline (PubChem CID 62196976) has the molecular formula C11H10FN3O2S and a molecular weight of 267.28 g/mol. Its IUPAC name is 3-fluoro-2-nitro-N-[2-(1,3-thiazol-2-yl)ethyl]aniline.

Molecular Properties

Compound Name3-fluoro-2-nitro-N-[2-(1,3-thiazol-2-yl)ethyl]aniline
PubChem CID62196976
Molecular FormulaC11H10FN3O2S
Molecular Weight267.28 g/mol
Exact Mass267.05
IUPAC Name3-fluoro-2-nitro-N-[2-(1,3-thiazol-2-yl)ethyl]aniline
SMILESO=[N+]([O-])c1c(F)cccc1NCCc1nccs1
InChIInChI=1S/C11H10FN3O2S/c12-8-2-1-3-9(11(8)15(16)17)13-5-4-10-14-6-7-18-10/h1-3,6-7,13H,4-5H2
InChIKeyBAGKZMZWYPNUCH-UHFFFAOYSA-N
XLogP2.85
TPSA68.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.28
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-fluoro-1-N-[2-(1,3-thiazol-2-yl)ethyl]benzene-1,2-diamine
CID 63242054
N-[2-(4-aminophenyl)ethyl]-3-fluoro-2-nitroaniline
CID 63237015
3-fluoro-N-[(4-methyl-1,3-thiazol-2-yl)methyl]-2-nitroaniline
CID 61043004
N-[2-(cyclopenten-1-yl)ethyl]-3-fluoro-2-nitroaniline
CID 103844216
3-fluoro-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]-2-nitroaniline
CID 55200757
4-methoxy-2-nitro-N-[2-(1,3-thiazol-2-yl)ethyl]aniline
CID 62197617
4-nitro-3-[2-(1,3-thiazol-2-yl)ethylamino]benzoic acid
CID 82784103
3-fluoro-N-(1H-imidazol-2-ylmethyl)-2-nitroaniline
CID 64530894
2,6-difluoro-3-nitro-N-[2-(1,3-thiazol-2-yl)ethyl]benzamide
CID 103740642
3-nitro-4-[2-(1,3-thiazol-2-yl)ethylamino]benzamide
CID 62198427
2,3-difluoro-N-(1,3-thiazol-2-ylmethyl)aniline
CID 63657832
N'-ethyl-N-(3-fluoro-2-nitrophenyl)-N'-methylethane-1,2-diamine
CID 62641440

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-2-nitro-N-[2-(1,3-thiazol-2-yl)ethyl]aniline?
The IUPAC name of 3-fluoro-2-nitro-N-[2-(1,3-thiazol-2-yl)ethyl]aniline (CID 62196976) is 3-fluoro-2-nitro-N-[2-(1,3-thiazol-2-yl)ethyl]aniline.
What is the SMILES notation for 3-fluoro-2-nitro-N-[2-(1,3-thiazol-2-yl)ethyl]aniline?
The canonical SMILES for 3-fluoro-2-nitro-N-[2-(1,3-thiazol-2-yl)ethyl]aniline is O=[N+]([O-])c1c(F)cccc1NCCc1nccs1.
What is the InChIKey of 3-fluoro-2-nitro-N-[2-(1,3-thiazol-2-yl)ethyl]aniline?
The InChIKey is BAGKZMZWYPNUCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10FN3O2S/c12-8-2-1-3-9(11(8)15(16)17)13-5-4-10-14-6-7-18-10/h1-3,6-7,13H,4-5H2.
What are the key properties of 3-fluoro-2-nitro-N-[2-(1,3-thiazol-2-yl)ethyl]aniline?
3-fluoro-2-nitro-N-[2-(1,3-thiazol-2-yl)ethyl]aniline has a molecular weight of 267.28 g/mol, XLogP of 2.85, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-2-nitro-N-[2-(1,3-thiazol-2-yl)ethyl]aniline is sourced from PubChem (CID 62196976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).