methyl-[(3-methylthiophen-2-yl)methyl]-[(2R)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl]azanium

C16H18F3N2OS+ — CID 9265037

IUPACmethyl-[(3-methylthiophen-2-yl)methyl]-[(2R)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl]azanium
SMILESCc1ccsc1C[NH+](C)[C@H](C)C(=O)Nc1ccc(F)c(F)c1F
InChIInChI=1S/C16H17F3N2OS/c1-9-6-7-23-13(9)8-21(3)10(2)16(22)20-12-5-4-11(17)14(18)15(12)19/h4-7,10H,8H2,1-3H3,(H,20,22)/p+1/t10-/m1/s1
InChIKeyCXRKKPZLWOQAII-SNVBAGLBSA-O
MW343.39 g/mol
LogP2.52
Rot. Bonds5

About methyl-[(3-methylthiophen-2-yl)methyl]-[(2R)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl]azanium

methyl-[(3-methylthiophen-2-yl)methyl]-[(2R)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl]azanium (PubChem CID 9265037) has the molecular formula C16H18F3N2OS+ and a molecular weight of 343.39 g/mol. Its IUPAC name is methyl-[(3-methylthiophen-2-yl)methyl]-[(2R)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl]azanium.

Molecular Properties

Compound Namemethyl-[(3-methylthiophen-2-yl)methyl]-[(2R)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl]azanium
PubChem CID9265037
Molecular FormulaC16H18F3N2OS+
Molecular Weight343.39 g/mol
Exact Mass343.11
IUPAC Namemethyl-[(3-methylthiophen-2-yl)methyl]-[(2R)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl]azanium
SMILESCc1ccsc1C[NH+](C)[C@H](C)C(=O)Nc1ccc(F)c(F)c1F
InChIInChI=1S/C16H17F3N2OS/c1-9-6-7-23-13(9)8-21(3)10(2)16(22)20-12-5-4-11(17)14(18)15(12)19/h4-7,10H,8H2,1-3H3,(H,20,22)/p+1/t10-/m1/s1
InChIKeyCXRKKPZLWOQAII-SNVBAGLBSA-O
XLogP2.52
TPSA33.54 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.39
LogP ≤ 52.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

[(2R)-1-(2,4-dichloroanilino)-1-oxopropan-2-yl]-methyl-[(3-methylthiophen-2-yl)methyl]azanium
CID 9433876
methyl-[(4-methylphenyl)methyl]-[(2S)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl]azanium
CID 8517438
methyl-[(3-methylthiophen-2-yl)methyl]-[(2S)-1-(naphthalen-1-ylamino)-1-oxopropan-2-yl]azanium
CID 9434038
(2-fluorophenyl)methyl-methyl-[(2S)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl]azanium
CID 9034558
[(2R)-1-(2-methoxy-4-nitroanilino)-1-oxopropan-2-yl]-methyl-[(3-methylthiophen-2-yl)methyl]azanium
CID 9434088
(2-methoxy-5-methylphenyl)methyl-methyl-[(2S)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl]azanium
CID 8805562
(5-bromo-2-methoxyphenyl)methyl-methyl-[(2S)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl]azanium
CID 2438618
2-[[N'-methyl-N-[(3-methylthiophen-2-yl)methyl]carbamimidoyl]amino]-N-(2,3,4-trifluorophenyl)acetamide
CID 111893787
[(2S)-1-(2-fluoroanilino)-1-oxopropan-2-yl]-methyl-[(2-methylphenyl)methyl]azanium
CID 2443661
[2-(2-bromoanilino)-2-oxoethyl]-methyl-[(2R)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl]azanium
CID 2554905
methyl-[(2R)-1-(2-methyl-6-propan-2-ylanilino)-1-oxopropan-2-yl]-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]azanium
CID 8550192
2-methoxy-N-(2,3,4-trifluorophenyl)propanamide
CID 112685527

Frequently Asked Questions

What is the IUPAC name of methyl-[(3-methylthiophen-2-yl)methyl]-[(2R)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl]azanium?
The IUPAC name of methyl-[(3-methylthiophen-2-yl)methyl]-[(2R)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl]azanium (CID 9265037) is methyl-[(3-methylthiophen-2-yl)methyl]-[(2R)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl]azanium.
What is the SMILES notation for methyl-[(3-methylthiophen-2-yl)methyl]-[(2R)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl]azanium?
The canonical SMILES for methyl-[(3-methylthiophen-2-yl)methyl]-[(2R)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl]azanium is Cc1ccsc1C[NH+](C)[C@H](C)C(=O)Nc1ccc(F)c(F)c1F.
What is the InChIKey of methyl-[(3-methylthiophen-2-yl)methyl]-[(2R)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl]azanium?
The InChIKey is CXRKKPZLWOQAII-SNVBAGLBSA-O. The full InChI is InChI=1S/C16H17F3N2OS/c1-9-6-7-23-13(9)8-21(3)10(2)16(22)20-12-5-4-11(17)14(18)15(12)19/h4-7,10H,8H2,1-3H3,(H,20,22)/p+1/t10-/m1/s1.
What are the key properties of methyl-[(3-methylthiophen-2-yl)methyl]-[(2R)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl]azanium?
methyl-[(3-methylthiophen-2-yl)methyl]-[(2R)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl]azanium has a molecular weight of 343.39 g/mol, XLogP of 2.52, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl-[(3-methylthiophen-2-yl)methyl]-[(2R)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl]azanium is sourced from PubChem (CID 9265037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).