4-bromo-5-fluoro-2-nitro-N-(thian-2-ylmethyl)aniline

C12H14BrFN2O2S — CID 80613225

IUPAC4-bromo-5-fluoro-2-nitro-N-(thian-2-ylmethyl)aniline
SMILESO=[N+]([O-])c1cc(Br)c(F)cc1NCC1CCCCS1
InChIInChI=1S/C12H14BrFN2O2S/c13-9-5-12(16(17)18)11(6-10(9)14)15-7-8-3-1-2-4-19-8/h5-6,8,15H,1-4,7H2
InChIKeyCXDAPKPIXKPBJP-UHFFFAOYSA-N
MW349.23 g/mol
LogP4.19
Rot. Bonds4

About 4-bromo-5-fluoro-2-nitro-N-(thian-2-ylmethyl)aniline

4-bromo-5-fluoro-2-nitro-N-(thian-2-ylmethyl)aniline (PubChem CID 80613225) has the molecular formula C12H14BrFN2O2S and a molecular weight of 349.23 g/mol. Its IUPAC name is 4-bromo-5-fluoro-2-nitro-N-(thian-2-ylmethyl)aniline.

Molecular Properties

Compound Name4-bromo-5-fluoro-2-nitro-N-(thian-2-ylmethyl)aniline
PubChem CID80613225
Molecular FormulaC12H14BrFN2O2S
Molecular Weight349.23 g/mol
Exact Mass347.99
IUPAC Name4-bromo-5-fluoro-2-nitro-N-(thian-2-ylmethyl)aniline
SMILESO=[N+]([O-])c1cc(Br)c(F)cc1NCC1CCCCS1
InChIInChI=1S/C12H14BrFN2O2S/c13-9-5-12(16(17)18)11(6-10(9)14)15-7-8-3-1-2-4-19-8/h5-6,8,15H,1-4,7H2
InChIKeyCXDAPKPIXKPBJP-UHFFFAOYSA-N
XLogP4.19
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.23
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

4-bromo-5-fluoro-2-N-(thian-2-ylmethyl)benzene-1,2-diamine
CID 116736139
4-bromo-5-fluoro-N-[(4-methylcyclohexyl)methyl]-2-nitroaniline
CID 66110279
3-nitro-4-(thian-2-ylmethylamino)benzoic acid
CID 80599823
1-[(4-bromo-5-fluoro-2-nitroanilino)methyl]cyclopentan-1-ol
CID 66110483
4-bromo-N-cyclobutyl-5-fluoro-2-nitroaniline
CID 66111259
[2-[(5-bromo-4-fluoro-2-nitroanilino)methyl]cyclopentyl]methanol
CID 116737220
4-bromo-5-fluoro-2-nitro-N-[2-(oxolan-2-yl)ethyl]aniline
CID 66109877
2-methyl-6-nitro-N-(thiolan-2-ylmethyl)-1,3-benzothiazol-5-amine
CID 80584256
5-bromo-N-(2-cyclopropylethyl)-4-fluoro-2-nitroaniline
CID 116737213
3-[(5-bromo-4-fluoro-2-nitroanilino)methyl]cyclobutan-1-ol
CID 116737225
1-N-(4-bromo-5-fluoro-2-nitrophenyl)-2-N,2-N,2-trimethylpropane-1,2-diamine
CID 66111840
1-N-(4-bromo-5-fluoro-2-nitrophenyl)cycloheptane-1,2-diamine
CID 66112453

Frequently Asked Questions

What is the IUPAC name of 4-bromo-5-fluoro-2-nitro-N-(thian-2-ylmethyl)aniline?
The IUPAC name of 4-bromo-5-fluoro-2-nitro-N-(thian-2-ylmethyl)aniline (CID 80613225) is 4-bromo-5-fluoro-2-nitro-N-(thian-2-ylmethyl)aniline.
What is the SMILES notation for 4-bromo-5-fluoro-2-nitro-N-(thian-2-ylmethyl)aniline?
The canonical SMILES for 4-bromo-5-fluoro-2-nitro-N-(thian-2-ylmethyl)aniline is O=[N+]([O-])c1cc(Br)c(F)cc1NCC1CCCCS1.
What is the InChIKey of 4-bromo-5-fluoro-2-nitro-N-(thian-2-ylmethyl)aniline?
The InChIKey is CXDAPKPIXKPBJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrFN2O2S/c13-9-5-12(16(17)18)11(6-10(9)14)15-7-8-3-1-2-4-19-8/h5-6,8,15H,1-4,7H2.
What are the key properties of 4-bromo-5-fluoro-2-nitro-N-(thian-2-ylmethyl)aniline?
4-bromo-5-fluoro-2-nitro-N-(thian-2-ylmethyl)aniline has a molecular weight of 349.23 g/mol, XLogP of 4.19, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-5-fluoro-2-nitro-N-(thian-2-ylmethyl)aniline is sourced from PubChem (CID 80613225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).