N-[1H-benzimidazol-2-ylsulfanyl(phenyl)methyl]-2,2,2-trifluoro-N-methylethanamine

C17H16F3N3S — CID 139649364

IUPACN-[1H-benzimidazol-2-ylsulfanyl(phenyl)methyl]-2,2,2-trifluoro-N-methylethanamine
SMILESCN(CC(F)(F)F)C(Sc1nc2ccccc2[nH]1)c1ccccc1
InChIInChI=1S/C17H16F3N3S/c1-23(11-17(18,19)20)15(12-7-3-2-4-8-12)24-16-21-13-9-5-6-10-14(13)22-16/h2-10,15H,11H2,1H3,(H,21,22)
InChIKeySOZXVROIQVARCY-UHFFFAOYSA-N
MW351.40 g/mol
LogP4.85
Rot. Bonds5

About N-[1H-benzimidazol-2-ylsulfanyl(phenyl)methyl]-2,2,2-trifluoro-N-methylethanamine

N-[1H-benzimidazol-2-ylsulfanyl(phenyl)methyl]-2,2,2-trifluoro-N-methylethanamine (PubChem CID 139649364) has the molecular formula C17H16F3N3S and a molecular weight of 351.40 g/mol. Its IUPAC name is N-[1H-benzimidazol-2-ylsulfanyl(phenyl)methyl]-2,2,2-trifluoro-N-methylethanamine.

Molecular Properties

Compound NameN-[1H-benzimidazol-2-ylsulfanyl(phenyl)methyl]-2,2,2-trifluoro-N-methylethanamine
PubChem CID139649364
Molecular FormulaC17H16F3N3S
Molecular Weight351.40 g/mol
Exact Mass351.10
IUPAC NameN-[1H-benzimidazol-2-ylsulfanyl(phenyl)methyl]-2,2,2-trifluoro-N-methylethanamine
SMILESCN(CC(F)(F)F)C(Sc1nc2ccccc2[nH]1)c1ccccc1
InChIInChI=1S/C17H16F3N3S/c1-23(11-17(18,19)20)15(12-7-3-2-4-8-12)24-16-21-13-9-5-6-10-14(13)22-16/h2-10,15H,11H2,1H3,(H,21,22)
InChIKeySOZXVROIQVARCY-UHFFFAOYSA-N
XLogP4.85
TPSA31.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.40
LogP ≤ 54.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

2-(1H-benzimidazol-2-ylsulfanyl)-2-phenylethanamine
CID 55017219
2-(1H-benzimidazol-2-ylsulfanyl)propanoic acid
CID 591299
2-(1H-benzimidazol-2-ylsulfanyl)-N-benzyl-N-(2,2,2-trifluoroethyl)acetamide
CID 18194956
(2R)-2-(1H-benzimidazol-2-ylsulfanyl)-N-benzyl-N-methylpropanamide
CID 7756102
1-(1H-benzimidazol-2-ylsulfanyl)-N-methylpropan-2-amine
CID 64621315
3-(1H-benzimidazol-2-ylsulfanyl)-2-benzylbutanoic acid
CID 70493776
2,3-bis(1H-benzimidazol-2-ylsulfanyl)-1-N',4-N'-dihydroxybutanediimidamide
CID 173429813
4-(1H-benzimidazol-2-ylsulfanyl)-2,2-dimethylpentanedioic acid
CID 18967189
3-(1H-benzimidazol-2-ylsulfanyl)-2-methylpropanenitrile
CID 43242882
2-[8-(1H-benzimidazol-2-ylsulfanyl)octylsulfanyl]-1H-benzimidazole
CID 13134043
2-(1H-benzimidazol-2-ylsulfanyl)propanedinitrile
CID 2814568
2-[(2S)-2-methylbutyl]sulfanyl-1H-benzimidazole
CID 42135960

Frequently Asked Questions

What is the IUPAC name of N-[1H-benzimidazol-2-ylsulfanyl(phenyl)methyl]-2,2,2-trifluoro-N-methylethanamine?
The IUPAC name of N-[1H-benzimidazol-2-ylsulfanyl(phenyl)methyl]-2,2,2-trifluoro-N-methylethanamine (CID 139649364) is N-[1H-benzimidazol-2-ylsulfanyl(phenyl)methyl]-2,2,2-trifluoro-N-methylethanamine.
What is the SMILES notation for N-[1H-benzimidazol-2-ylsulfanyl(phenyl)methyl]-2,2,2-trifluoro-N-methylethanamine?
The canonical SMILES for N-[1H-benzimidazol-2-ylsulfanyl(phenyl)methyl]-2,2,2-trifluoro-N-methylethanamine is CN(CC(F)(F)F)C(Sc1nc2ccccc2[nH]1)c1ccccc1.
What is the InChIKey of N-[1H-benzimidazol-2-ylsulfanyl(phenyl)methyl]-2,2,2-trifluoro-N-methylethanamine?
The InChIKey is SOZXVROIQVARCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16F3N3S/c1-23(11-17(18,19)20)15(12-7-3-2-4-8-12)24-16-21-13-9-5-6-10-14(13)22-16/h2-10,15H,11H2,1H3,(H,21,22).
What are the key properties of N-[1H-benzimidazol-2-ylsulfanyl(phenyl)methyl]-2,2,2-trifluoro-N-methylethanamine?
N-[1H-benzimidazol-2-ylsulfanyl(phenyl)methyl]-2,2,2-trifluoro-N-methylethanamine has a molecular weight of 351.40 g/mol, XLogP of 4.85, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1H-benzimidazol-2-ylsulfanyl(phenyl)methyl]-2,2,2-trifluoro-N-methylethanamine is sourced from PubChem (CID 139649364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).