4,5-difluoro-2-nitro-N-(thiolan-3-ylmethyl)aniline

C11H12F2N2O2S — CID 112751988

IUPAC4,5-difluoro-2-nitro-N-(thiolan-3-ylmethyl)aniline
SMILESO=[N+]([O-])c1cc(F)c(F)cc1NCC1CCSC1
InChIInChI=1S/C11H12F2N2O2S/c12-8-3-10(11(15(16)17)4-9(8)13)14-5-7-1-2-18-6-7/h3-4,7,14H,1-2,5-6H2
InChIKeyZBSBRPHQTAJHNX-UHFFFAOYSA-N
MW274.29 g/mol
LogP3.04
Rot. Bonds4

About 4,5-difluoro-2-nitro-N-(thiolan-3-ylmethyl)aniline

4,5-difluoro-2-nitro-N-(thiolan-3-ylmethyl)aniline (PubChem CID 112751988) has the molecular formula C11H12F2N2O2S and a molecular weight of 274.29 g/mol. Its IUPAC name is 4,5-difluoro-2-nitro-N-(thiolan-3-ylmethyl)aniline.

Molecular Properties

Compound Name4,5-difluoro-2-nitro-N-(thiolan-3-ylmethyl)aniline
PubChem CID112751988
Molecular FormulaC11H12F2N2O2S
Molecular Weight274.29 g/mol
Exact Mass274.06
IUPAC Name4,5-difluoro-2-nitro-N-(thiolan-3-ylmethyl)aniline
SMILESO=[N+]([O-])c1cc(F)c(F)cc1NCC1CCSC1
InChIInChI=1S/C11H12F2N2O2S/c12-8-3-10(11(15(16)17)4-9(8)13)14-5-7-1-2-18-6-7/h3-4,7,14H,1-2,5-6H2
InChIKeyZBSBRPHQTAJHNX-UHFFFAOYSA-N
XLogP3.04
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.29
LogP ≤ 53.04
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

N,N-dimethyl-3-nitro-4-(thiolan-3-ylmethylamino)benzamide
CID 107296627
5-amino-4-fluoro-2-nitro-N-(thiolan-3-ylmethyl)benzamide
CID 107298197
2-nitro-N-(thian-3-ylmethyl)aniline
CID 114282787
3-nitro-4-(thian-4-ylmethylamino)benzonitrile
CID 115625273
3-nitro-4-(thian-4-ylmethylamino)benzenesulfonamide
CID 67227080
4-(ethylamino)-3-nitro-N-(thiolan-3-ylmethyl)benzamide
CID 107298199
2-nitro-5-(thiolan-3-ylmethylamino)benzonitrile
CID 107296227
4-bromo-5-fluoro-N-[(4-methylcyclohexyl)methyl]-2-nitroaniline
CID 66110279
3-hydrazinyl-2-nitro-N-(thiolan-3-ylmethyl)aniline
CID 107298915
4-[(5-fluoro-4-iodo-2-nitroanilino)methyl]cyclohexan-1-ol
CID 106130136
1-N-ethyl-5-nitro-3-N-(thiolan-3-ylmethyl)benzene-1,3-diamine
CID 107298734
2,5-difluoro-3-nitro-N-(thiolan-3-ylmethyl)benzamide
CID 107295614

Frequently Asked Questions

What is the IUPAC name of 4,5-difluoro-2-nitro-N-(thiolan-3-ylmethyl)aniline?
The IUPAC name of 4,5-difluoro-2-nitro-N-(thiolan-3-ylmethyl)aniline (CID 112751988) is 4,5-difluoro-2-nitro-N-(thiolan-3-ylmethyl)aniline.
What is the SMILES notation for 4,5-difluoro-2-nitro-N-(thiolan-3-ylmethyl)aniline?
The canonical SMILES for 4,5-difluoro-2-nitro-N-(thiolan-3-ylmethyl)aniline is O=[N+]([O-])c1cc(F)c(F)cc1NCC1CCSC1.
What is the InChIKey of 4,5-difluoro-2-nitro-N-(thiolan-3-ylmethyl)aniline?
The InChIKey is ZBSBRPHQTAJHNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12F2N2O2S/c12-8-3-10(11(15(16)17)4-9(8)13)14-5-7-1-2-18-6-7/h3-4,7,14H,1-2,5-6H2.
What are the key properties of 4,5-difluoro-2-nitro-N-(thiolan-3-ylmethyl)aniline?
4,5-difluoro-2-nitro-N-(thiolan-3-ylmethyl)aniline has a molecular weight of 274.29 g/mol, XLogP of 3.04, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-difluoro-2-nitro-N-(thiolan-3-ylmethyl)aniline is sourced from PubChem (CID 112751988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).