[(1S)-1-(2,4-dichloro-5-fluorophenyl)ethyl]-[2-(2-fluoro-4-methylanilino)-2-oxoethyl]azanium

C17H17Cl2F2N2O+ — CID 9377834

IUPAC[(1S)-1-(2,4-dichloro-5-fluorophenyl)ethyl]-[2-(2-fluoro-4-methylanilino)-2-oxoethyl]azanium
SMILESCc1ccc(NC(=O)C[NH2+][C@@H](C)c2cc(F)c(Cl)cc2Cl)c(F)c1
InChIInChI=1S/C17H16Cl2F2N2O/c1-9-3-4-16(15(21)5-9)23-17(24)8-22-10(2)11-6-14(20)13(19)7-12(11)18/h3-7,10,22H,8H2,1-2H3,(H,23,24)/p+1/t10-/m0/s1
InChIKeyJKLKQOVGPWIGKM-JTQLQIEISA-O
MW374.24 g/mol
LogP3.84
Rot. Bonds5

About [(1S)-1-(2,4-dichloro-5-fluorophenyl)ethyl]-[2-(2-fluoro-4-methylanilino)-2-oxoethyl]azanium

[(1S)-1-(2,4-dichloro-5-fluorophenyl)ethyl]-[2-(2-fluoro-4-methylanilino)-2-oxoethyl]azanium (PubChem CID 9377834) has the molecular formula C17H17Cl2F2N2O+ and a molecular weight of 374.24 g/mol. Its IUPAC name is [(1S)-1-(2,4-dichloro-5-fluorophenyl)ethyl]-[2-(2-fluoro-4-methylanilino)-2-oxoethyl]azanium.

Molecular Properties

Compound Name[(1S)-1-(2,4-dichloro-5-fluorophenyl)ethyl]-[2-(2-fluoro-4-methylanilino)-2-oxoethyl]azanium
PubChem CID9377834
Molecular FormulaC17H17Cl2F2N2O+
Molecular Weight374.24 g/mol
Exact Mass373.07
IUPAC Name[(1S)-1-(2,4-dichloro-5-fluorophenyl)ethyl]-[2-(2-fluoro-4-methylanilino)-2-oxoethyl]azanium
SMILESCc1ccc(NC(=O)C[NH2+][C@@H](C)c2cc(F)c(Cl)cc2Cl)c(F)c1
InChIInChI=1S/C17H16Cl2F2N2O/c1-9-3-4-16(15(21)5-9)23-17(24)8-22-10(2)11-6-14(20)13(19)7-12(11)18/h3-7,10,22H,8H2,1-2H3,(H,23,24)/p+1/t10-/m0/s1
InChIKeyJKLKQOVGPWIGKM-JTQLQIEISA-O
XLogP3.84
TPSA45.71 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.24
LogP ≤ 53.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

2-[[(1R)-1-(2,4-dichloro-5-fluorophenyl)ethyl]amino]-N-(2-fluoro-4-methylphenyl)acetamide
CID 9377837
[2-(2-chloro-4-methylanilino)-2-oxoethyl]-[(1R)-1-(2,4-dichlorophenyl)ethyl]azanium
CID 9254039
[2-(2-fluoro-4-methylanilino)-2-oxoethyl]-[(1S)-1-naphthalen-1-ylethyl]azanium
CID 9397775
[2-(2-chloro-4-methylanilino)-2-oxoethyl]-[(1S)-1-(4-chlorophenyl)ethyl]azanium
CID 9335785
[2-(4-chloro-2-fluoroanilino)-2-oxoethyl]-[(1R)-1-(4-chlorophenyl)ethyl]azanium
CID 9336001
[2-(2-chloro-4-methylanilino)-2-oxoethyl]-[(1S)-1-naphthalen-1-ylethyl]azanium
CID 9397137
[(1R)-1-(2,4-dichloro-5-fluorophenyl)ethyl]-[2-(3-methoxyanilino)-2-oxoethyl]azanium
CID 9377468
[(1R)-1-(2,4-dichloro-5-fluorophenyl)ethyl]-[2-oxo-2-[[2-oxo-2-(propan-2-ylamino)ethyl]amino]ethyl]azanium
CID 8639847
[2-(2-fluoro-4-methylanilino)-2-oxoethyl]-[(1S)-2-methyl-1-phenylpropyl]azanium
CID 9132052
[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl]-[(1S)-1-(2,4-dichloro-5-fluorophenyl)ethyl]azanium
CID 9377850
[(1R)-1-(2,4-dichloro-5-fluorophenyl)ethyl]-[2-(2,3-dimethyl-6-nitroanilino)-2-oxoethyl]azanium
CID 8710709
2-chloro-N-(2-fluoro-4-methylphenyl)acetamide
CID 2497550

Frequently Asked Questions

What is the IUPAC name of [(1S)-1-(2,4-dichloro-5-fluorophenyl)ethyl]-[2-(2-fluoro-4-methylanilino)-2-oxoethyl]azanium?
The IUPAC name of [(1S)-1-(2,4-dichloro-5-fluorophenyl)ethyl]-[2-(2-fluoro-4-methylanilino)-2-oxoethyl]azanium (CID 9377834) is [(1S)-1-(2,4-dichloro-5-fluorophenyl)ethyl]-[2-(2-fluoro-4-methylanilino)-2-oxoethyl]azanium.
What is the SMILES notation for [(1S)-1-(2,4-dichloro-5-fluorophenyl)ethyl]-[2-(2-fluoro-4-methylanilino)-2-oxoethyl]azanium?
The canonical SMILES for [(1S)-1-(2,4-dichloro-5-fluorophenyl)ethyl]-[2-(2-fluoro-4-methylanilino)-2-oxoethyl]azanium is Cc1ccc(NC(=O)C[NH2+][C@@H](C)c2cc(F)c(Cl)cc2Cl)c(F)c1.
What is the InChIKey of [(1S)-1-(2,4-dichloro-5-fluorophenyl)ethyl]-[2-(2-fluoro-4-methylanilino)-2-oxoethyl]azanium?
The InChIKey is JKLKQOVGPWIGKM-JTQLQIEISA-O. The full InChI is InChI=1S/C17H16Cl2F2N2O/c1-9-3-4-16(15(21)5-9)23-17(24)8-22-10(2)11-6-14(20)13(19)7-12(11)18/h3-7,10,22H,8H2,1-2H3,(H,23,24)/p+1/t10-/m0/s1.
What are the key properties of [(1S)-1-(2,4-dichloro-5-fluorophenyl)ethyl]-[2-(2-fluoro-4-methylanilino)-2-oxoethyl]azanium?
[(1S)-1-(2,4-dichloro-5-fluorophenyl)ethyl]-[2-(2-fluoro-4-methylanilino)-2-oxoethyl]azanium has a molecular weight of 374.24 g/mol, XLogP of 3.84, 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-dichloro-5-fluorophenyl)ethyl]-[2-(2-fluoro-4-methylanilino)-2-oxoethyl]azanium is sourced from PubChem (CID 9377834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).