N-(1,4-dithian-2-ylmethyl)-2-fluoro-5-methoxy-4-nitroaniline

C12H15FN2O3S2 — CID 103883449

IUPACN-(1,4-dithian-2-ylmethyl)-2-fluoro-5-methoxy-4-nitroaniline
SMILESCOc1cc(NCC2CSCCS2)c(F)cc1[N+](=O)[O-]
InChIInChI=1S/C12H15FN2O3S2/c1-18-12-5-10(9(13)4-11(12)15(16)17)14-6-8-7-19-2-3-20-8/h4-5,8,14H,2-3,6-7H2,1H3
InChIKeyRHAVHSKHGIJINL-UHFFFAOYSA-N
MW318.40 g/mol
LogP3.00
Rot. Bonds5

About N-(1,4-dithian-2-ylmethyl)-2-fluoro-5-methoxy-4-nitroaniline

N-(1,4-dithian-2-ylmethyl)-2-fluoro-5-methoxy-4-nitroaniline (PubChem CID 103883449) has the molecular formula C12H15FN2O3S2 and a molecular weight of 318.40 g/mol. Its IUPAC name is N-(1,4-dithian-2-ylmethyl)-2-fluoro-5-methoxy-4-nitroaniline.

Molecular Properties

Compound NameN-(1,4-dithian-2-ylmethyl)-2-fluoro-5-methoxy-4-nitroaniline
PubChem CID103883449
Molecular FormulaC12H15FN2O3S2
Molecular Weight318.40 g/mol
Exact Mass318.05
IUPAC NameN-(1,4-dithian-2-ylmethyl)-2-fluoro-5-methoxy-4-nitroaniline
SMILESCOc1cc(NCC2CSCCS2)c(F)cc1[N+](=O)[O-]
InChIInChI=1S/C12H15FN2O3S2/c1-18-12-5-10(9(13)4-11(12)15(16)17)14-6-8-7-19-2-3-20-8/h4-5,8,14H,2-3,6-7H2,1H3
InChIKeyRHAVHSKHGIJINL-UHFFFAOYSA-N
XLogP3.00
TPSA64.40 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.40
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

N-(1,4-dithian-2-ylmethyl)-4-fluoro-2-nitroaniline
CID 115685340
2-[(2-fluoro-5-methoxy-4-nitroanilino)methyl]cyclopentan-1-ol
CID 103867526
2-fluoro-5-methoxy-N-(3-methoxypropyl)-4-nitroaniline
CID 103867385
1-N-(2-fluoro-5-methoxy-4-nitrophenyl)-2-N,2-N-dimethylpropane-1,2-diamine
CID 102809457
2-fluoro-5-methoxy-4-nitro-N-(thiophen-3-ylmethyl)aniline
CID 103883268
6-(2-fluoro-5-methoxy-4-nitroanilino)hexan-1-ol
CID 103918152
N-[(4-bromothiophen-2-yl)methyl]-2-fluoro-5-methoxy-4-nitroaniline
CID 103883278
4-(2-fluoro-5-methoxy-4-nitroanilino)-3-methylbutanoic acid
CID 107260046
2-fluoro-5-methoxy-4-nitro-N-[2-[(2S)-pyrrolidin-2-yl]ethyl]aniline
CID 107260550
N-(1,4-dithian-2-ylmethyl)-8-nitroisoquinolin-5-amine
CID 115685336
N-ethyl-2-(2-fluoro-5-methoxy-4-nitroanilino)acetamide
CID 86802918
1-(2-fluoro-5-methoxy-4-nitroanilino)-3-methoxypropan-2-ol
CID 103867519

Frequently Asked Questions

What is the IUPAC name of N-(1,4-dithian-2-ylmethyl)-2-fluoro-5-methoxy-4-nitroaniline?
The IUPAC name of N-(1,4-dithian-2-ylmethyl)-2-fluoro-5-methoxy-4-nitroaniline (CID 103883449) is N-(1,4-dithian-2-ylmethyl)-2-fluoro-5-methoxy-4-nitroaniline.
What is the SMILES notation for N-(1,4-dithian-2-ylmethyl)-2-fluoro-5-methoxy-4-nitroaniline?
The canonical SMILES for N-(1,4-dithian-2-ylmethyl)-2-fluoro-5-methoxy-4-nitroaniline is COc1cc(NCC2CSCCS2)c(F)cc1[N+](=O)[O-].
What is the InChIKey of N-(1,4-dithian-2-ylmethyl)-2-fluoro-5-methoxy-4-nitroaniline?
The InChIKey is RHAVHSKHGIJINL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15FN2O3S2/c1-18-12-5-10(9(13)4-11(12)15(16)17)14-6-8-7-19-2-3-20-8/h4-5,8,14H,2-3,6-7H2,1H3.
What are the key properties of N-(1,4-dithian-2-ylmethyl)-2-fluoro-5-methoxy-4-nitroaniline?
N-(1,4-dithian-2-ylmethyl)-2-fluoro-5-methoxy-4-nitroaniline has a molecular weight of 318.40 g/mol, XLogP of 3.00, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,4-dithian-2-ylmethyl)-2-fluoro-5-methoxy-4-nitroaniline is sourced from PubChem (CID 103883449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).