[(1S)-1-(2,4-difluorophenyl)ethyl]-[2-(3,4-dimethylanilino)-2-oxoethyl]azanium

C18H21F2N2O+ — CID 9369502

IUPAC[(1S)-1-(2,4-difluorophenyl)ethyl]-[2-(3,4-dimethylanilino)-2-oxoethyl]azanium
SMILESCc1ccc(NC(=O)C[NH2+][C@@H](C)c2ccc(F)cc2F)cc1C
InChIInChI=1S/C18H20F2N2O/c1-11-4-6-15(8-12(11)2)22-18(23)10-21-13(3)16-7-5-14(19)9-17(16)20/h4-9,13,21H,10H2,1-3H3,(H,22,23)/p+1/t13-/m0/s1
InChIKeyBOOCNFITYPQIFE-ZDUSSCGKSA-O
MW319.38 g/mol
LogP2.84
Rot. Bonds5

About [(1S)-1-(2,4-difluorophenyl)ethyl]-[2-(3,4-dimethylanilino)-2-oxoethyl]azanium

[(1S)-1-(2,4-difluorophenyl)ethyl]-[2-(3,4-dimethylanilino)-2-oxoethyl]azanium (PubChem CID 9369502) has the molecular formula C18H21F2N2O+ and a molecular weight of 319.38 g/mol. Its IUPAC name is [(1S)-1-(2,4-difluorophenyl)ethyl]-[2-(3,4-dimethylanilino)-2-oxoethyl]azanium.

Molecular Properties

Compound Name[(1S)-1-(2,4-difluorophenyl)ethyl]-[2-(3,4-dimethylanilino)-2-oxoethyl]azanium
PubChem CID9369502
Molecular FormulaC18H21F2N2O+
Molecular Weight319.38 g/mol
Exact Mass319.16
IUPAC Name[(1S)-1-(2,4-difluorophenyl)ethyl]-[2-(3,4-dimethylanilino)-2-oxoethyl]azanium
SMILESCc1ccc(NC(=O)C[NH2+][C@@H](C)c2ccc(F)cc2F)cc1C
InChIInChI=1S/C18H20F2N2O/c1-11-4-6-15(8-12(11)2)22-18(23)10-21-13(3)16-7-5-14(19)9-17(16)20/h4-9,13,21H,10H2,1-3H3,(H,22,23)/p+1/t13-/m0/s1
InChIKeyBOOCNFITYPQIFE-ZDUSSCGKSA-O
XLogP2.84
TPSA45.71 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.38
LogP ≤ 52.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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Related Compounds

[2-(3,4-difluoroanilino)-2-oxoethyl]-[(1R)-1-(2,4-difluorophenyl)ethyl]azanium
CID 9369639
[(1R)-1-(2,4-difluorophenyl)ethyl]-[2-(naphthalen-2-ylamino)-2-oxoethyl]azanium
CID 9369869
[(1R)-1-(2,4-difluorophenyl)ethyl]-[2-[[2-(4-fluoroanilino)-2-oxoethyl]amino]-2-oxoethyl]azanium
CID 9369197
[(1S)-1-(2,4-difluorophenyl)ethyl]-[2-(2,6-dimethylanilino)-2-oxoethyl]azanium
CID 9369566
[2-(3-bromoanilino)-2-oxoethyl]-[(1R)-1-(2,4-difluorophenyl)ethyl]azanium
CID 9369623
[(1S)-1-(2,4-difluorophenyl)ethyl]-[2-(3-methoxyanilino)-2-oxoethyl]azanium
CID 9369546
[(1R)-1-(2,4-difluorophenyl)ethyl]-[2-(3-methoxyanilino)-2-oxoethyl]azanium
CID 9369550
[(1S)-1-(2,4-difluorophenyl)ethyl]-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]azanium
CID 9369456
[2-(3-chloro-4-cyanoanilino)-2-oxoethyl]-[(1S)-1-(2,4-difluorophenyl)ethyl]azanium
CID 9368769
[2-(4-bromo-2-methylanilino)-2-oxoethyl]-[(1S)-1-(2,4-difluorophenyl)ethyl]azanium
CID 9369090
2-[[(1S)-1-(2,4-difluorophenyl)ethyl]amino]-N-(3-fluoro-4-methylphenyl)acetamide
CID 9370392
[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]-[(1R)-1-(2,4-difluorophenyl)ethyl]azanium
CID 9370160

Frequently Asked Questions

What is the IUPAC name of [(1S)-1-(2,4-difluorophenyl)ethyl]-[2-(3,4-dimethylanilino)-2-oxoethyl]azanium?
The IUPAC name of [(1S)-1-(2,4-difluorophenyl)ethyl]-[2-(3,4-dimethylanilino)-2-oxoethyl]azanium (CID 9369502) is [(1S)-1-(2,4-difluorophenyl)ethyl]-[2-(3,4-dimethylanilino)-2-oxoethyl]azanium.
What is the SMILES notation for [(1S)-1-(2,4-difluorophenyl)ethyl]-[2-(3,4-dimethylanilino)-2-oxoethyl]azanium?
The canonical SMILES for [(1S)-1-(2,4-difluorophenyl)ethyl]-[2-(3,4-dimethylanilino)-2-oxoethyl]azanium is Cc1ccc(NC(=O)C[NH2+][C@@H](C)c2ccc(F)cc2F)cc1C.
What is the InChIKey of [(1S)-1-(2,4-difluorophenyl)ethyl]-[2-(3,4-dimethylanilino)-2-oxoethyl]azanium?
The InChIKey is BOOCNFITYPQIFE-ZDUSSCGKSA-O. The full InChI is InChI=1S/C18H20F2N2O/c1-11-4-6-15(8-12(11)2)22-18(23)10-21-13(3)16-7-5-14(19)9-17(16)20/h4-9,13,21H,10H2,1-3H3,(H,22,23)/p+1/t13-/m0/s1.
What are the key properties of [(1S)-1-(2,4-difluorophenyl)ethyl]-[2-(3,4-dimethylanilino)-2-oxoethyl]azanium?
[(1S)-1-(2,4-difluorophenyl)ethyl]-[2-(3,4-dimethylanilino)-2-oxoethyl]azanium has a molecular weight of 319.38 g/mol, XLogP of 2.84, 5 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-(2,4-difluorophenyl)ethyl]-[2-(3,4-dimethylanilino)-2-oxoethyl]azanium is sourced from PubChem (CID 9369502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).