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

C10H7ClFN3O2S — CID 114089254

IUPAC5-chloro-4-fluoro-2-nitro-N-(1,3-thiazol-4-ylmethyl)aniline
SMILESO=[N+]([O-])c1cc(F)c(Cl)cc1NCc1cscn1
InChIInChI=1S/C10H7ClFN3O2S/c11-7-1-9(10(15(16)17)2-8(7)12)13-3-6-4-18-5-14-6/h1-2,4-5,13H,3H2
InChIKeyHKZOMGOBULCCTL-UHFFFAOYSA-N
MW287.70 g/mol
LogP3.46
Rot. Bonds4

About 5-chloro-4-fluoro-2-nitro-N-(1,3-thiazol-4-ylmethyl)aniline

5-chloro-4-fluoro-2-nitro-N-(1,3-thiazol-4-ylmethyl)aniline (PubChem CID 114089254) has the molecular formula C10H7ClFN3O2S and a molecular weight of 287.70 g/mol. Its IUPAC name is 5-chloro-4-fluoro-2-nitro-N-(1,3-thiazol-4-ylmethyl)aniline.

Molecular Properties

Compound Name5-chloro-4-fluoro-2-nitro-N-(1,3-thiazol-4-ylmethyl)aniline
PubChem CID114089254
Molecular FormulaC10H7ClFN3O2S
Molecular Weight287.70 g/mol
Exact Mass286.99
IUPAC Name5-chloro-4-fluoro-2-nitro-N-(1,3-thiazol-4-ylmethyl)aniline
SMILESO=[N+]([O-])c1cc(F)c(Cl)cc1NCc1cscn1
InChIInChI=1S/C10H7ClFN3O2S/c11-7-1-9(10(15(16)17)2-8(7)12)13-3-6-4-18-5-14-6/h1-2,4-5,13H,3H2
InChIKeyHKZOMGOBULCCTL-UHFFFAOYSA-N
XLogP3.46
TPSA68.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.70
LogP ≤ 53.46
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

5-chloro-2-methyl-4-nitro-N-(1,3-thiazol-4-ylmethyl)aniline
CID 113334569
5-fluoro-2-nitro-N-(1,3-thiazol-4-ylmethyl)aniline
CID 55261426
2,4-dinitro-N-(1,3-thiazol-4-ylmethyl)aniline
CID 49430909
4-iodo-2-nitro-N-(1,3-thiazol-4-ylmethyl)aniline
CID 49430808
4-[(5-chloro-4-fluoro-2-nitroanilino)methyl]-3H-1,3-thiazol-2-one
CID 106382088
5-chloro-2-fluoro-N-(1,3-thiazol-4-ylmethyl)aniline
CID 60696679
3-bromo-4-nitro-N-(1,3-thiazol-4-ylmethyl)aniline
CID 82864131
5-nitro-2-(1,3-thiazol-4-ylmethylamino)benzonitrile
CID 55149859
2-[(4-chloro-5-fluoro-2-nitroanilino)methyl]-1,3-thiazole-4-carboxylic acid
CID 66379928
5-chloro-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-4-fluoro-2-nitroaniline
CID 106303361
2,5-dichloro-4-methyl-N-(1,3-thiazol-4-ylmethyl)aniline
CID 104726418
N-(5-chloro-4-fluoro-2-nitrophenyl)-N',N'-dimethylethane-1,2-diamine
CID 114089224

Frequently Asked Questions

What is the IUPAC name of 5-chloro-4-fluoro-2-nitro-N-(1,3-thiazol-4-ylmethyl)aniline?
The IUPAC name of 5-chloro-4-fluoro-2-nitro-N-(1,3-thiazol-4-ylmethyl)aniline (CID 114089254) is 5-chloro-4-fluoro-2-nitro-N-(1,3-thiazol-4-ylmethyl)aniline.
What is the SMILES notation for 5-chloro-4-fluoro-2-nitro-N-(1,3-thiazol-4-ylmethyl)aniline?
The canonical SMILES for 5-chloro-4-fluoro-2-nitro-N-(1,3-thiazol-4-ylmethyl)aniline is O=[N+]([O-])c1cc(F)c(Cl)cc1NCc1cscn1.
What is the InChIKey of 5-chloro-4-fluoro-2-nitro-N-(1,3-thiazol-4-ylmethyl)aniline?
The InChIKey is HKZOMGOBULCCTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7ClFN3O2S/c11-7-1-9(10(15(16)17)2-8(7)12)13-3-6-4-18-5-14-6/h1-2,4-5,13H,3H2.
What are the key properties of 5-chloro-4-fluoro-2-nitro-N-(1,3-thiazol-4-ylmethyl)aniline?
5-chloro-4-fluoro-2-nitro-N-(1,3-thiazol-4-ylmethyl)aniline has a molecular weight of 287.70 g/mol, XLogP of 3.46, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-4-fluoro-2-nitro-N-(1,3-thiazol-4-ylmethyl)aniline is sourced from PubChem (CID 114089254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).