N-(1H-imidazol-2-ylmethyl)-2-(trifluoromethylsulfonyl)aniline

C11H10F3N3O2S — CID 64530697

IUPACN-(1H-imidazol-2-ylmethyl)-2-(trifluoromethylsulfonyl)aniline
SMILESO=S(=O)(c1ccccc1NCc1ncc[nH]1)C(F)(F)F
InChIInChI=1S/C11H10F3N3O2S/c12-11(13,14)20(18,19)9-4-2-1-3-8(9)17-7-10-15-5-6-16-10/h1-6,17H,7H2,(H,15,16)
InChIKeySFJODNSTSBREIB-UHFFFAOYSA-N
MW305.28 g/mol
LogP2.32
Rot. Bonds4

About N-(1H-imidazol-2-ylmethyl)-2-(trifluoromethylsulfonyl)aniline

N-(1H-imidazol-2-ylmethyl)-2-(trifluoromethylsulfonyl)aniline (PubChem CID 64530697) has the molecular formula C11H10F3N3O2S and a molecular weight of 305.28 g/mol. Its IUPAC name is N-(1H-imidazol-2-ylmethyl)-2-(trifluoromethylsulfonyl)aniline.

Molecular Properties

Compound NameN-(1H-imidazol-2-ylmethyl)-2-(trifluoromethylsulfonyl)aniline
PubChem CID64530697
Molecular FormulaC11H10F3N3O2S
Molecular Weight305.28 g/mol
Exact Mass305.04
IUPAC NameN-(1H-imidazol-2-ylmethyl)-2-(trifluoromethylsulfonyl)aniline
SMILESO=S(=O)(c1ccccc1NCc1ncc[nH]1)C(F)(F)F
InChIInChI=1S/C11H10F3N3O2S/c12-11(13,14)20(18,19)9-4-2-1-3-8(9)17-7-10-15-5-6-16-10/h1-6,17H,7H2,(H,15,16)
InChIKeySFJODNSTSBREIB-UHFFFAOYSA-N
XLogP2.32
TPSA74.85 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.28
LogP ≤ 52.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(1H-imidazol-2-ylmethyl)-2-(trifluoromethylsulfonyl)aniline?
The IUPAC name of N-(1H-imidazol-2-ylmethyl)-2-(trifluoromethylsulfonyl)aniline (CID 64530697) is N-(1H-imidazol-2-ylmethyl)-2-(trifluoromethylsulfonyl)aniline.
What is the SMILES notation for N-(1H-imidazol-2-ylmethyl)-2-(trifluoromethylsulfonyl)aniline?
The canonical SMILES for N-(1H-imidazol-2-ylmethyl)-2-(trifluoromethylsulfonyl)aniline is O=S(=O)(c1ccccc1NCc1ncc[nH]1)C(F)(F)F.
What is the InChIKey of N-(1H-imidazol-2-ylmethyl)-2-(trifluoromethylsulfonyl)aniline?
The InChIKey is SFJODNSTSBREIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10F3N3O2S/c12-11(13,14)20(18,19)9-4-2-1-3-8(9)17-7-10-15-5-6-16-10/h1-6,17H,7H2,(H,15,16).
What are the key properties of N-(1H-imidazol-2-ylmethyl)-2-(trifluoromethylsulfonyl)aniline?
N-(1H-imidazol-2-ylmethyl)-2-(trifluoromethylsulfonyl)aniline has a molecular weight of 305.28 g/mol, XLogP of 2.32, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1H-imidazol-2-ylmethyl)-2-(trifluoromethylsulfonyl)aniline is sourced from PubChem (CID 64530697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).