4-N-(1,1-dioxothiolan-3-yl)-2-fluoro-1-N-methyl-1-N-propan-2-ylbenzene-1,4-diamine

C14H21FN2O2S — CID 63162631

IUPAC4-N-(1,1-dioxothiolan-3-yl)-2-fluoro-1-N-methyl-1-N-propan-2-ylbenzene-1,4-diamine
SMILESCC(C)N(C)c1ccc(NC2CCS(=O)(=O)C2)cc1F
InChIInChI=1S/C14H21FN2O2S/c1-10(2)17(3)14-5-4-11(8-13(14)15)16-12-6-7-20(18,19)9-12/h4-5,8,10,12,16H,6-7,9H2,1-3H3
InChIKeyNVUJTTRSDNEOHF-UHFFFAOYSA-N
MW300.40 g/mol
LogP2.27
Rot. Bonds4

About 4-N-(1,1-dioxothiolan-3-yl)-2-fluoro-1-N-methyl-1-N-propan-2-ylbenzene-1,4-diamine

4-N-(1,1-dioxothiolan-3-yl)-2-fluoro-1-N-methyl-1-N-propan-2-ylbenzene-1,4-diamine (PubChem CID 63162631) has the molecular formula C14H21FN2O2S and a molecular weight of 300.40 g/mol. Its IUPAC name is 4-N-(1,1-dioxothiolan-3-yl)-2-fluoro-1-N-methyl-1-N-propan-2-ylbenzene-1,4-diamine.

Molecular Properties

Compound Name4-N-(1,1-dioxothiolan-3-yl)-2-fluoro-1-N-methyl-1-N-propan-2-ylbenzene-1,4-diamine
PubChem CID63162631
Molecular FormulaC14H21FN2O2S
Molecular Weight300.40 g/mol
Exact Mass300.13
IUPAC Name4-N-(1,1-dioxothiolan-3-yl)-2-fluoro-1-N-methyl-1-N-propan-2-ylbenzene-1,4-diamine
SMILESCC(C)N(C)c1ccc(NC2CCS(=O)(=O)C2)cc1F
InChIInChI=1S/C14H21FN2O2S/c1-10(2)17(3)14-5-4-11(8-13(14)15)16-12-6-7-20(18,19)9-12/h4-5,8,10,12,16H,6-7,9H2,1-3H3
InChIKeyNVUJTTRSDNEOHF-UHFFFAOYSA-N
XLogP2.27
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.40
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 4-N-(1,1-dioxothiolan-3-yl)-2-fluoro-1-N-methyl-1-N-propan-2-ylbenzene-1,4-diamine with MolForge

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Related Compounds

2-fluoro-1-N-methyl-1-N-propan-2-yl-4-N-(3-propan-2-ylcyclobutyl)benzene-1,4-diamine
CID 103561131
2-chloro-4-N-(1,1-dioxothiolan-3-yl)-1-N,1-N-dimethylbenzene-1,4-diamine
CID 54867399
4-N-(2,2-dimethyl-1,3-dioxan-5-yl)-2-fluoro-1-N-methyl-1-N-propan-2-ylbenzene-1,4-diamine
CID 106658246
4-N-(3-ethoxycyclobutyl)-2-fluoro-1-N-methyl-1-N-propan-2-ylbenzene-1,4-diamine
CID 115918954
4-N-(1-cyclopropylethyl)-2-fluoro-1-N-methyl-1-N-propan-2-ylbenzene-1,4-diamine
CID 43679348
N-(4-fluoro-3-nitrophenyl)-1,1-dioxothiolan-3-amine
CID 60708678
4-N-(2,4-dimethylcyclohexyl)-2-fluoro-1-N-methyl-1-N-propan-2-ylbenzene-1,4-diamine
CID 64762403
1,1-dioxo-N-(2,4,5-trifluorophenyl)thiolan-3-amine
CID 55118632
N-(1,1-dioxothiolan-3-yl)-1,3-benzodioxol-5-amine
CID 43179271
N-[(3R)-1,1-dioxothiolan-3-yl]-2,3-dihydro-1,4-benzodioxin-6-amine
CID 7116120
N-(4-methylsulfonylphenyl)-1,1-dioxothiolan-3-amine
CID 24693954
N-(4-chloro-3-fluorophenyl)-1,1-dioxothian-4-amine
CID 43721635

Frequently Asked Questions

What is the IUPAC name of 4-N-(1,1-dioxothiolan-3-yl)-2-fluoro-1-N-methyl-1-N-propan-2-ylbenzene-1,4-diamine?
The IUPAC name of 4-N-(1,1-dioxothiolan-3-yl)-2-fluoro-1-N-methyl-1-N-propan-2-ylbenzene-1,4-diamine (CID 63162631) is 4-N-(1,1-dioxothiolan-3-yl)-2-fluoro-1-N-methyl-1-N-propan-2-ylbenzene-1,4-diamine.
What is the SMILES notation for 4-N-(1,1-dioxothiolan-3-yl)-2-fluoro-1-N-methyl-1-N-propan-2-ylbenzene-1,4-diamine?
The canonical SMILES for 4-N-(1,1-dioxothiolan-3-yl)-2-fluoro-1-N-methyl-1-N-propan-2-ylbenzene-1,4-diamine is CC(C)N(C)c1ccc(NC2CCS(=O)(=O)C2)cc1F.
What is the InChIKey of 4-N-(1,1-dioxothiolan-3-yl)-2-fluoro-1-N-methyl-1-N-propan-2-ylbenzene-1,4-diamine?
The InChIKey is NVUJTTRSDNEOHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21FN2O2S/c1-10(2)17(3)14-5-4-11(8-13(14)15)16-12-6-7-20(18,19)9-12/h4-5,8,10,12,16H,6-7,9H2,1-3H3.
What are the key properties of 4-N-(1,1-dioxothiolan-3-yl)-2-fluoro-1-N-methyl-1-N-propan-2-ylbenzene-1,4-diamine?
4-N-(1,1-dioxothiolan-3-yl)-2-fluoro-1-N-methyl-1-N-propan-2-ylbenzene-1,4-diamine has a molecular weight of 300.40 g/mol, XLogP of 2.27, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(1,1-dioxothiolan-3-yl)-2-fluoro-1-N-methyl-1-N-propan-2-ylbenzene-1,4-diamine is sourced from PubChem (CID 63162631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).