N-[2-(difluoromethyl)-4-nitrophenyl]-1,1-dioxothian-4-amine

C12H14F2N2O4S — CID 63749163

IUPACN-[2-(difluoromethyl)-4-nitrophenyl]-1,1-dioxothian-4-amine
SMILESO=[N+]([O-])c1ccc(NC2CCS(=O)(=O)CC2)c(C(F)F)c1
InChIInChI=1S/C12H14F2N2O4S/c13-12(14)10-7-9(16(17)18)1-2-11(10)15-8-3-5-21(19,20)6-4-8/h1-2,7-8,12,15H,3-6H2
InChIKeyZNTHANZECRPCCJ-UHFFFAOYSA-N
MW320.32 g/mol
LogP2.52
Rot. Bonds4

About N-[2-(difluoromethyl)-4-nitrophenyl]-1,1-dioxothian-4-amine

N-[2-(difluoromethyl)-4-nitrophenyl]-1,1-dioxothian-4-amine (PubChem CID 63749163) has the molecular formula C12H14F2N2O4S and a molecular weight of 320.32 g/mol. Its IUPAC name is N-[2-(difluoromethyl)-4-nitrophenyl]-1,1-dioxothian-4-amine.

Molecular Properties

Compound NameN-[2-(difluoromethyl)-4-nitrophenyl]-1,1-dioxothian-4-amine
PubChem CID63749163
Molecular FormulaC12H14F2N2O4S
Molecular Weight320.32 g/mol
Exact Mass320.06
IUPAC NameN-[2-(difluoromethyl)-4-nitrophenyl]-1,1-dioxothian-4-amine
SMILESO=[N+]([O-])c1ccc(NC2CCS(=O)(=O)CC2)c(C(F)F)c1
InChIInChI=1S/C12H14F2N2O4S/c13-12(14)10-7-9(16(17)18)1-2-11(10)15-8-3-5-21(19,20)6-4-8/h1-2,7-8,12,15H,3-6H2
InChIKeyZNTHANZECRPCCJ-UHFFFAOYSA-N
XLogP2.52
TPSA89.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.32
LogP ≤ 52.52
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

1-N-[2-(difluoromethyl)-4-nitrophenyl]cyclobutane-1,3-diamine
CID 63735977
2-(difluoromethyl)-N-(3-methylcyclobutyl)-4-nitroaniline
CID 113467291
N-(2-methoxy-5-nitrophenyl)-1,1-dioxothian-4-amine
CID 43717817
2-(difluoromethyl)-N-(2,2-dimethylcyclopentyl)-4-nitroaniline
CID 79871418
N-[2-(difluoromethyl)-4-nitrophenyl]-2-methylpiperidin-3-amine
CID 114695531
2-(difluoromethyl)-N-(2-ethylcyclohexyl)-4-nitroaniline
CID 63735458
N-(cyclopentylmethyl)-2-(difluoromethyl)-4-nitroaniline
CID 63750415
2-(difluoromethyl)-N-(3-ethyl-2-methylcyclopentyl)-4-nitroaniline
CID 64923386
N-(2-cyclopentyloxyethyl)-2-(difluoromethyl)-4-nitroaniline
CID 63828426
N-(2-nitrophenyl)-1,1-dioxothian-4-amine
CID 43615402
1-N-cyclopropyl-4-nitrobenzene-1,2-diamine
CID 46941382
2-(difluoromethyl)-N-[(1-methylpiperidin-3-yl)methyl]-4-nitroaniline
CID 63734085

Frequently Asked Questions

What is the IUPAC name of N-[2-(difluoromethyl)-4-nitrophenyl]-1,1-dioxothian-4-amine?
The IUPAC name of N-[2-(difluoromethyl)-4-nitrophenyl]-1,1-dioxothian-4-amine (CID 63749163) is N-[2-(difluoromethyl)-4-nitrophenyl]-1,1-dioxothian-4-amine.
What is the SMILES notation for N-[2-(difluoromethyl)-4-nitrophenyl]-1,1-dioxothian-4-amine?
The canonical SMILES for N-[2-(difluoromethyl)-4-nitrophenyl]-1,1-dioxothian-4-amine is O=[N+]([O-])c1ccc(NC2CCS(=O)(=O)CC2)c(C(F)F)c1.
What is the InChIKey of N-[2-(difluoromethyl)-4-nitrophenyl]-1,1-dioxothian-4-amine?
The InChIKey is ZNTHANZECRPCCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F2N2O4S/c13-12(14)10-7-9(16(17)18)1-2-11(10)15-8-3-5-21(19,20)6-4-8/h1-2,7-8,12,15H,3-6H2.
What are the key properties of N-[2-(difluoromethyl)-4-nitrophenyl]-1,1-dioxothian-4-amine?
N-[2-(difluoromethyl)-4-nitrophenyl]-1,1-dioxothian-4-amine has a molecular weight of 320.32 g/mol, XLogP of 2.52, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(difluoromethyl)-4-nitrophenyl]-1,1-dioxothian-4-amine is sourced from PubChem (CID 63749163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).