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

C11H13FN2O2S2 — CID 115685340

IUPACN-(1,4-dithian-2-ylmethyl)-4-fluoro-2-nitroaniline
SMILESO=[N+]([O-])c1cc(F)ccc1NCC1CSCCS1
InChIInChI=1S/C11H13FN2O2S2/c12-8-1-2-10(11(5-8)14(15)16)13-6-9-7-17-3-4-18-9/h1-2,5,9,13H,3-4,6-7H2
InChIKeyPQHCYCYWHMGFSP-UHFFFAOYSA-N
MW288.37 g/mol
LogP2.99
Rot. Bonds4

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

N-(1,4-dithian-2-ylmethyl)-4-fluoro-2-nitroaniline (PubChem CID 115685340) has the molecular formula C11H13FN2O2S2 and a molecular weight of 288.37 g/mol. Its IUPAC name is N-(1,4-dithian-2-ylmethyl)-4-fluoro-2-nitroaniline.

Molecular Properties

Compound NameN-(1,4-dithian-2-ylmethyl)-4-fluoro-2-nitroaniline
PubChem CID115685340
Molecular FormulaC11H13FN2O2S2
Molecular Weight288.37 g/mol
Exact Mass288.04
IUPAC NameN-(1,4-dithian-2-ylmethyl)-4-fluoro-2-nitroaniline
SMILESO=[N+]([O-])c1cc(F)ccc1NCC1CSCCS1
InChIInChI=1S/C11H13FN2O2S2/c12-8-1-2-10(11(5-8)14(15)16)13-6-9-7-17-3-4-18-9/h1-2,5,9,13H,3-4,6-7H2
InChIKeyPQHCYCYWHMGFSP-UHFFFAOYSA-N
XLogP2.99
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.37
LogP ≤ 52.99
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

N-(1,4-dithian-2-ylmethyl)-2-fluoro-5-methoxy-4-nitroaniline
CID 103883449
N-(1,4-dithian-2-ylmethyl)-8-nitroisoquinolin-5-amine
CID 115685336
N-(2-cyclobutylethyl)-4-fluoro-2-nitroaniline
CID 115690021
4,5-difluoro-2-nitro-N-(thiolan-3-ylmethyl)aniline
CID 112751988
methyl 3-[(4-fluoro-2-nitroanilino)methyl]cyclobutane-1-carboxylate
CID 172582104
N-(1,4-dithian-2-ylmethyl)-5-nitropyridin-2-amine
CID 113253344
N-(1,4-dithian-2-ylmethyl)-3-methyl-5-nitroaniline
CID 113489464
N-(4-fluoro-2-nitrophenyl)thiomorpholine-3-carboxamide
CID 82906631
3-nitro-4-(thian-2-ylmethylamino)benzoic acid
CID 80599823
5-[(4-fluoro-2-nitroanilino)methyl]oxolane-2-carboxamide
CID 133380679
N,N-dimethyl-3-nitro-4-(thiolan-2-ylmethylamino)benzamide
CID 82992276
4-bromo-5-fluoro-2-nitro-N-(thian-2-ylmethyl)aniline
CID 80613225

Frequently Asked Questions

What is the IUPAC name of N-(1,4-dithian-2-ylmethyl)-4-fluoro-2-nitroaniline?
The IUPAC name of N-(1,4-dithian-2-ylmethyl)-4-fluoro-2-nitroaniline (CID 115685340) is N-(1,4-dithian-2-ylmethyl)-4-fluoro-2-nitroaniline.
What is the SMILES notation for N-(1,4-dithian-2-ylmethyl)-4-fluoro-2-nitroaniline?
The canonical SMILES for N-(1,4-dithian-2-ylmethyl)-4-fluoro-2-nitroaniline is O=[N+]([O-])c1cc(F)ccc1NCC1CSCCS1.
What is the InChIKey of N-(1,4-dithian-2-ylmethyl)-4-fluoro-2-nitroaniline?
The InChIKey is PQHCYCYWHMGFSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13FN2O2S2/c12-8-1-2-10(11(5-8)14(15)16)13-6-9-7-17-3-4-18-9/h1-2,5,9,13H,3-4,6-7H2.
What are the key properties of N-(1,4-dithian-2-ylmethyl)-4-fluoro-2-nitroaniline?
N-(1,4-dithian-2-ylmethyl)-4-fluoro-2-nitroaniline has a molecular weight of 288.37 g/mol, XLogP of 2.99, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,4-dithian-2-ylmethyl)-4-fluoro-2-nitroaniline is sourced from PubChem (CID 115685340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).