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

C18H20F3N2O+ — CID 8517438

IUPACmethyl-[(4-methylphenyl)methyl]-[(2S)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl]azanium
SMILESCc1ccc(C[NH+](C)[C@@H](C)C(=O)Nc2ccc(F)c(F)c2F)cc1
InChIInChI=1S/C18H19F3N2O/c1-11-4-6-13(7-5-11)10-23(3)12(2)18(24)22-15-9-8-14(19)16(20)17(15)21/h4-9,12H,10H2,1-3H3,(H,22,24)/p+1/t12-/m0/s1
InChIKeyCYCIBANQYUMDBA-LBPRGKRZSA-O
MW337.37 g/mol
LogP2.45
Rot. Bonds5

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

methyl-[(4-methylphenyl)methyl]-[(2S)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl]azanium (PubChem CID 8517438) has the molecular formula C18H20F3N2O+ and a molecular weight of 337.37 g/mol. Its IUPAC name is methyl-[(4-methylphenyl)methyl]-[(2S)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl]azanium.

Molecular Properties

Compound Namemethyl-[(4-methylphenyl)methyl]-[(2S)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl]azanium
PubChem CID8517438
Molecular FormulaC18H20F3N2O+
Molecular Weight337.37 g/mol
Exact Mass337.15
IUPAC Namemethyl-[(4-methylphenyl)methyl]-[(2S)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl]azanium
SMILESCc1ccc(C[NH+](C)[C@@H](C)C(=O)Nc2ccc(F)c(F)c2F)cc1
InChIInChI=1S/C18H19F3N2O/c1-11-4-6-13(7-5-11)10-23(3)12(2)18(24)22-15-9-8-14(19)16(20)17(15)21/h4-9,12H,10H2,1-3H3,(H,22,24)/p+1/t12-/m0/s1
InChIKeyCYCIBANQYUMDBA-LBPRGKRZSA-O
XLogP2.45
TPSA33.54 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.37
LogP ≤ 52.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(2-fluorophenyl)methyl-methyl-[(2S)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl]azanium
CID 9034558
(2-methoxy-5-methylphenyl)methyl-methyl-[(2S)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl]azanium
CID 8805562
methyl-[(3-methylthiophen-2-yl)methyl]-[(2R)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl]azanium
CID 9265037
benzyl-[(2S)-1-(2,4-difluoroanilino)-1-oxopropan-2-yl]-methylazanium
CID 9274668
(4-tert-butylphenyl)methyl-[(2R)-1-(2-fluoroanilino)-1-oxopropan-2-yl]-methylazanium
CID 8516007
(5-bromo-2-methoxyphenyl)methyl-methyl-[(2S)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl]azanium
CID 2438618
[(2R)-1-(2-bromo-4-methylanilino)-1-oxopropan-2-yl]-[(4-ethoxyphenyl)methyl]-methylazanium
CID 9494899
ethyl-[(3-fluoro-4-methoxyphenyl)methyl]-[(2S)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl]azanium
CID 9349347
[2-(2-bromoanilino)-2-oxoethyl]-methyl-[(2R)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl]azanium
CID 2554905
benzyl-[(2R)-1-(3,4-difluoroanilino)-1-oxopropan-2-yl]-methylazanium
CID 9274685
[(2R)-1-(2,4-dichloroanilino)-1-oxopropan-2-yl]-[(3-fluorophenyl)methyl]-methylazanium
CID 8516079
2-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-N-(2,3,4-trifluorophenyl)propanamide
CID 78781372

Frequently Asked Questions

What is the IUPAC name of methyl-[(4-methylphenyl)methyl]-[(2S)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl]azanium?
The IUPAC name of methyl-[(4-methylphenyl)methyl]-[(2S)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl]azanium (CID 8517438) is methyl-[(4-methylphenyl)methyl]-[(2S)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl]azanium.
What is the SMILES notation for methyl-[(4-methylphenyl)methyl]-[(2S)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl]azanium?
The canonical SMILES for methyl-[(4-methylphenyl)methyl]-[(2S)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl]azanium is Cc1ccc(C[NH+](C)[C@@H](C)C(=O)Nc2ccc(F)c(F)c2F)cc1.
What is the InChIKey of methyl-[(4-methylphenyl)methyl]-[(2S)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl]azanium?
The InChIKey is CYCIBANQYUMDBA-LBPRGKRZSA-O. The full InChI is InChI=1S/C18H19F3N2O/c1-11-4-6-13(7-5-11)10-23(3)12(2)18(24)22-15-9-8-14(19)16(20)17(15)21/h4-9,12H,10H2,1-3H3,(H,22,24)/p+1/t12-/m0/s1.
What are the key properties of methyl-[(4-methylphenyl)methyl]-[(2S)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl]azanium?
methyl-[(4-methylphenyl)methyl]-[(2S)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl]azanium has a molecular weight of 337.37 g/mol, XLogP of 2.45, 5 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for methyl-[(4-methylphenyl)methyl]-[(2S)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl]azanium is sourced from PubChem (CID 8517438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).