1-N-cyclopropyl-3-methylsulfonyl-1-N-(2,2,2-trifluoroethyl)benzene-1,2-diamine

C12H15F3N2O2S — CID 82003148

IUPAC1-N-cyclopropyl-3-methylsulfonyl-1-N-(2,2,2-trifluoroethyl)benzene-1,2-diamine
SMILESCS(=O)(=O)c1cccc(N(CC(F)(F)F)C2CC2)c1N
InChIInChI=1S/C12H15F3N2O2S/c1-20(18,19)10-4-2-3-9(11(10)16)17(8-5-6-8)7-12(13,14)15/h2-4,8H,5-7,16H2,1H3
InChIKeyCBKSYPCRMTZXOH-UHFFFAOYSA-N
MW308.32 g/mol
LogP2.20
Rot. Bonds4

About 1-N-cyclopropyl-3-methylsulfonyl-1-N-(2,2,2-trifluoroethyl)benzene-1,2-diamine

1-N-cyclopropyl-3-methylsulfonyl-1-N-(2,2,2-trifluoroethyl)benzene-1,2-diamine (PubChem CID 82003148) has the molecular formula C12H15F3N2O2S and a molecular weight of 308.32 g/mol. Its IUPAC name is 1-N-cyclopropyl-3-methylsulfonyl-1-N-(2,2,2-trifluoroethyl)benzene-1,2-diamine.

Molecular Properties

Compound Name1-N-cyclopropyl-3-methylsulfonyl-1-N-(2,2,2-trifluoroethyl)benzene-1,2-diamine
PubChem CID82003148
Molecular FormulaC12H15F3N2O2S
Molecular Weight308.32 g/mol
Exact Mass308.08
IUPAC Name1-N-cyclopropyl-3-methylsulfonyl-1-N-(2,2,2-trifluoroethyl)benzene-1,2-diamine
SMILESCS(=O)(=O)c1cccc(N(CC(F)(F)F)C2CC2)c1N
InChIInChI=1S/C12H15F3N2O2S/c1-20(18,19)10-4-2-3-9(11(10)16)17(8-5-6-8)7-12(13,14)15/h2-4,8H,5-7,16H2,1H3
InChIKeyCBKSYPCRMTZXOH-UHFFFAOYSA-N
XLogP2.20
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.32
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-N-cyclopropyl-3-methylsulfonyl-1-N-(2,2,2-trifluoroethyl)benzene-1,2-diamine?
The IUPAC name of 1-N-cyclopropyl-3-methylsulfonyl-1-N-(2,2,2-trifluoroethyl)benzene-1,2-diamine (CID 82003148) is 1-N-cyclopropyl-3-methylsulfonyl-1-N-(2,2,2-trifluoroethyl)benzene-1,2-diamine.
What is the SMILES notation for 1-N-cyclopropyl-3-methylsulfonyl-1-N-(2,2,2-trifluoroethyl)benzene-1,2-diamine?
The canonical SMILES for 1-N-cyclopropyl-3-methylsulfonyl-1-N-(2,2,2-trifluoroethyl)benzene-1,2-diamine is CS(=O)(=O)c1cccc(N(CC(F)(F)F)C2CC2)c1N.
What is the InChIKey of 1-N-cyclopropyl-3-methylsulfonyl-1-N-(2,2,2-trifluoroethyl)benzene-1,2-diamine?
The InChIKey is CBKSYPCRMTZXOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15F3N2O2S/c1-20(18,19)10-4-2-3-9(11(10)16)17(8-5-6-8)7-12(13,14)15/h2-4,8H,5-7,16H2,1H3.
What are the key properties of 1-N-cyclopropyl-3-methylsulfonyl-1-N-(2,2,2-trifluoroethyl)benzene-1,2-diamine?
1-N-cyclopropyl-3-methylsulfonyl-1-N-(2,2,2-trifluoroethyl)benzene-1,2-diamine has a molecular weight of 308.32 g/mol, XLogP of 2.20, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-cyclopropyl-3-methylsulfonyl-1-N-(2,2,2-trifluoroethyl)benzene-1,2-diamine is sourced from PubChem (CID 82003148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).