N-(4,5-dihydro-1H-imidazol-2-ylmethyl)-2-methylsulfonyl-5-(trifluoromethyl)aniline

C12H14F3N3O2S — CID 11059195

IUPACN-(4,5-dihydro-1H-imidazol-2-ylmethyl)-2-methylsulfonyl-5-(trifluoromethyl)aniline
SMILESCS(=O)(=O)c1ccc(C(F)(F)F)cc1NCC1=NCCN1
InChIInChI=1S/C12H14F3N3O2S/c1-21(19,20)10-3-2-8(12(13,14)15)6-9(10)18-7-11-16-4-5-17-11/h2-3,6,18H,4-5,7H2,1H3,(H,16,17)
InChIKeyNEAKCLFZBLSGMR-UHFFFAOYSA-N
MW321.32 g/mol
LogP1.52
Rot. Bonds4

About N-(4,5-dihydro-1H-imidazol-2-ylmethyl)-2-methylsulfonyl-5-(trifluoromethyl)aniline

N-(4,5-dihydro-1H-imidazol-2-ylmethyl)-2-methylsulfonyl-5-(trifluoromethyl)aniline (PubChem CID 11059195) has the molecular formula C12H14F3N3O2S and a molecular weight of 321.32 g/mol. Its IUPAC name is N-(4,5-dihydro-1H-imidazol-2-ylmethyl)-2-methylsulfonyl-5-(trifluoromethyl)aniline.

Molecular Properties

Compound NameN-(4,5-dihydro-1H-imidazol-2-ylmethyl)-2-methylsulfonyl-5-(trifluoromethyl)aniline
PubChem CID11059195
Molecular FormulaC12H14F3N3O2S
Molecular Weight321.32 g/mol
Exact Mass321.08
IUPAC NameN-(4,5-dihydro-1H-imidazol-2-ylmethyl)-2-methylsulfonyl-5-(trifluoromethyl)aniline
SMILESCS(=O)(=O)c1ccc(C(F)(F)F)cc1NCC1=NCCN1
InChIInChI=1S/C12H14F3N3O2S/c1-21(19,20)10-3-2-8(12(13,14)15)6-9(10)18-7-11-16-4-5-17-11/h2-3,6,18H,4-5,7H2,1H3,(H,16,17)
InChIKeyNEAKCLFZBLSGMR-UHFFFAOYSA-N
XLogP1.52
TPSA70.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.32
LogP ≤ 51.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(4,5-dihydro-1H-imidazol-2-ylmethyl)-2-methylsulfonyl-5-(trifluoromethyl)aniline?
The IUPAC name of N-(4,5-dihydro-1H-imidazol-2-ylmethyl)-2-methylsulfonyl-5-(trifluoromethyl)aniline (CID 11059195) is N-(4,5-dihydro-1H-imidazol-2-ylmethyl)-2-methylsulfonyl-5-(trifluoromethyl)aniline.
What is the SMILES notation for N-(4,5-dihydro-1H-imidazol-2-ylmethyl)-2-methylsulfonyl-5-(trifluoromethyl)aniline?
The canonical SMILES for N-(4,5-dihydro-1H-imidazol-2-ylmethyl)-2-methylsulfonyl-5-(trifluoromethyl)aniline is CS(=O)(=O)c1ccc(C(F)(F)F)cc1NCC1=NCCN1.
What is the InChIKey of N-(4,5-dihydro-1H-imidazol-2-ylmethyl)-2-methylsulfonyl-5-(trifluoromethyl)aniline?
The InChIKey is NEAKCLFZBLSGMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F3N3O2S/c1-21(19,20)10-3-2-8(12(13,14)15)6-9(10)18-7-11-16-4-5-17-11/h2-3,6,18H,4-5,7H2,1H3,(H,16,17).
What are the key properties of N-(4,5-dihydro-1H-imidazol-2-ylmethyl)-2-methylsulfonyl-5-(trifluoromethyl)aniline?
N-(4,5-dihydro-1H-imidazol-2-ylmethyl)-2-methylsulfonyl-5-(trifluoromethyl)aniline has a molecular weight of 321.32 g/mol, XLogP of 1.52, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4,5-dihydro-1H-imidazol-2-ylmethyl)-2-methylsulfonyl-5-(trifluoromethyl)aniline is sourced from PubChem (CID 11059195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).