4-fluoro-3-nitro-N-(1,3-thiazol-2-ylmethyl)aniline

C10H8FN3O2S — CID 63657018

IUPAC4-fluoro-3-nitro-N-(1,3-thiazol-2-ylmethyl)aniline
SMILESO=[N+]([O-])c1cc(NCc2nccs2)ccc1F
InChIInChI=1S/C10H8FN3O2S/c11-8-2-1-7(5-9(8)14(15)16)13-6-10-12-3-4-17-10/h1-5,13H,6H2
InChIKeyOEUXXMKNNHIVPF-UHFFFAOYSA-N
MW253.26 g/mol
LogP2.80
Rot. Bonds4

About 4-fluoro-3-nitro-N-(1,3-thiazol-2-ylmethyl)aniline

4-fluoro-3-nitro-N-(1,3-thiazol-2-ylmethyl)aniline (PubChem CID 63657018) has the molecular formula C10H8FN3O2S and a molecular weight of 253.26 g/mol. Its IUPAC name is 4-fluoro-3-nitro-N-(1,3-thiazol-2-ylmethyl)aniline.

Molecular Properties

Compound Name4-fluoro-3-nitro-N-(1,3-thiazol-2-ylmethyl)aniline
PubChem CID63657018
Molecular FormulaC10H8FN3O2S
Molecular Weight253.26 g/mol
Exact Mass253.03
IUPAC Name4-fluoro-3-nitro-N-(1,3-thiazol-2-ylmethyl)aniline
SMILESO=[N+]([O-])c1cc(NCc2nccs2)ccc1F
InChIInChI=1S/C10H8FN3O2S/c11-8-2-1-7(5-9(8)14(15)16)13-6-10-12-3-4-17-10/h1-5,13H,6H2
InChIKeyOEUXXMKNNHIVPF-UHFFFAOYSA-N
XLogP2.80
TPSA68.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.26
LogP ≤ 52.80
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

2-nitro-4-N-(1,3-thiazol-2-ylmethyl)benzene-1,4-diamine
CID 121334834
4-chloro-3-nitro-N-(1,3-thiazol-2-ylmethyl)aniline
CID 55249883
2-nitro-5-(1,3-thiazol-2-ylmethylamino)benzonitrile
CID 113324180
ethyl N-[2-nitro-4-(1,3-thiazol-2-ylmethylamino)phenyl]carbamate
CID 134489825
N-[(2-ethyl-1,3-thiazol-5-yl)methyl]-4-fluoro-3-nitroaniline
CID 54883087
N-[(4-chlorophenyl)methyl]-4-fluoro-3-nitroaniline
CID 43232414
4-fluoro-3-nitro-N-(thiadiazol-4-ylmethyl)aniline
CID 43719364
methyl 2-fluoro-5-(1,3-thiazol-2-ylmethylamino)benzoate
CID 63655799
N-[(2,4-difluorophenyl)methyl]-4-fluoro-3-nitroaniline
CID 43719245
2,6-difluoro-4-[(4-fluoro-3-nitroanilino)methyl]phenol
CID 79882745
3-nitro-N-(1,3-thiazol-2-ylmethyl)pyridin-4-amine
CID 61285246
5-nitro-1-N-propyl-3-N-(1,3-thiazol-2-ylmethyl)benzene-1,3-diamine
CID 80807040

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-3-nitro-N-(1,3-thiazol-2-ylmethyl)aniline?
The IUPAC name of 4-fluoro-3-nitro-N-(1,3-thiazol-2-ylmethyl)aniline (CID 63657018) is 4-fluoro-3-nitro-N-(1,3-thiazol-2-ylmethyl)aniline.
What is the SMILES notation for 4-fluoro-3-nitro-N-(1,3-thiazol-2-ylmethyl)aniline?
The canonical SMILES for 4-fluoro-3-nitro-N-(1,3-thiazol-2-ylmethyl)aniline is O=[N+]([O-])c1cc(NCc2nccs2)ccc1F.
What is the InChIKey of 4-fluoro-3-nitro-N-(1,3-thiazol-2-ylmethyl)aniline?
The InChIKey is OEUXXMKNNHIVPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8FN3O2S/c11-8-2-1-7(5-9(8)14(15)16)13-6-10-12-3-4-17-10/h1-5,13H,6H2.
What are the key properties of 4-fluoro-3-nitro-N-(1,3-thiazol-2-ylmethyl)aniline?
4-fluoro-3-nitro-N-(1,3-thiazol-2-ylmethyl)aniline has a molecular weight of 253.26 g/mol, XLogP of 2.80, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-3-nitro-N-(1,3-thiazol-2-ylmethyl)aniline is sourced from PubChem (CID 63657018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).