1-[(1S)-3,3-difluoro-5-nitro-1,2-dihydroinden-1-yl]-4-methylpiperazine;sulfane

C14H19F2N3O2S — CID 159039089

IUPAC1-[(1S)-3,3-difluoro-5-nitro-1,2-dihydroinden-1-yl]-4-methylpiperazine;sulfane
SMILESCN1CCN([C@H]2CC(F)(F)c3cc([N+](=O)[O-])ccc32)CC1.S
InChIInChI=1S/C14H17F2N3O2.H2S/c1-17-4-6-18(7-5-17)13-9-14(15,16)12-8-10(19(20)21)2-3-11(12)13;/h2-3,8,13H,4-7,9H2,1H3;1H2/t13-;/m0./s1
InChIKeyJVVDNPDXZBLYAJ-ZOWNYOTGSA-N
MW331.39 g/mol
LogP2.49
Rot. Bonds2

About 1-[(1S)-3,3-difluoro-5-nitro-1,2-dihydroinden-1-yl]-4-methylpiperazine;sulfane

1-[(1S)-3,3-difluoro-5-nitro-1,2-dihydroinden-1-yl]-4-methylpiperazine;sulfane (PubChem CID 159039089) has the molecular formula C14H19F2N3O2S and a molecular weight of 331.39 g/mol. Its IUPAC name is 1-[(1S)-3,3-difluoro-5-nitro-1,2-dihydroinden-1-yl]-4-methylpiperazine;sulfane.

Molecular Properties

Compound Name1-[(1S)-3,3-difluoro-5-nitro-1,2-dihydroinden-1-yl]-4-methylpiperazine;sulfane
PubChem CID159039089
Molecular FormulaC14H19F2N3O2S
Molecular Weight331.39 g/mol
Exact Mass331.12
IUPAC Name1-[(1S)-3,3-difluoro-5-nitro-1,2-dihydroinden-1-yl]-4-methylpiperazine;sulfane
SMILESCN1CCN([C@H]2CC(F)(F)c3cc([N+](=O)[O-])ccc32)CC1.S
InChIInChI=1S/C14H17F2N3O2.H2S/c1-17-4-6-18(7-5-17)13-9-14(15,16)12-8-10(19(20)21)2-3-11(12)13;/h2-3,8,13H,4-7,9H2,1H3;1H2/t13-;/m0./s1
InChIKeyJVVDNPDXZBLYAJ-ZOWNYOTGSA-N
XLogP2.49
TPSA49.62 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.39
LogP ≤ 52.49
H-Bond Donors ≤ 50
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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Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-3,3-difluoro-5-nitro-1,2-dihydroinden-1-yl]-4-methylpiperazine;sulfane?
The IUPAC name of 1-[(1S)-3,3-difluoro-5-nitro-1,2-dihydroinden-1-yl]-4-methylpiperazine;sulfane (CID 159039089) is 1-[(1S)-3,3-difluoro-5-nitro-1,2-dihydroinden-1-yl]-4-methylpiperazine;sulfane.
What is the SMILES notation for 1-[(1S)-3,3-difluoro-5-nitro-1,2-dihydroinden-1-yl]-4-methylpiperazine;sulfane?
The canonical SMILES for 1-[(1S)-3,3-difluoro-5-nitro-1,2-dihydroinden-1-yl]-4-methylpiperazine;sulfane is CN1CCN([C@H]2CC(F)(F)c3cc([N+](=O)[O-])ccc32)CC1.S.
What is the InChIKey of 1-[(1S)-3,3-difluoro-5-nitro-1,2-dihydroinden-1-yl]-4-methylpiperazine;sulfane?
The InChIKey is JVVDNPDXZBLYAJ-ZOWNYOTGSA-N. The full InChI is InChI=1S/C14H17F2N3O2.H2S/c1-17-4-6-18(7-5-17)13-9-14(15,16)12-8-10(19(20)21)2-3-11(12)13;/h2-3,8,13H,4-7,9H2,1H3;1H2/t13-;/m0./s1.
What are the key properties of 1-[(1S)-3,3-difluoro-5-nitro-1,2-dihydroinden-1-yl]-4-methylpiperazine;sulfane?
1-[(1S)-3,3-difluoro-5-nitro-1,2-dihydroinden-1-yl]-4-methylpiperazine;sulfane has a molecular weight of 331.39 g/mol, XLogP of 2.49, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S)-3,3-difluoro-5-nitro-1,2-dihydroinden-1-yl]-4-methylpiperazine;sulfane is sourced from PubChem (CID 159039089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).