[(1R)-1-(2,4-dichloro-5-fluorophenyl)ethyl]-[2-(3-methoxyanilino)-2-oxoethyl]azanium

C17H18Cl2FN2O2+ — CID 9377468

IUPAC[(1R)-1-(2,4-dichloro-5-fluorophenyl)ethyl]-[2-(3-methoxyanilino)-2-oxoethyl]azanium
SMILESCOc1cccc(NC(=O)C[NH2+][C@H](C)c2cc(F)c(Cl)cc2Cl)c1
InChIInChI=1S/C17H17Cl2FN2O2/c1-10(13-7-16(20)15(19)8-14(13)18)21-9-17(23)22-11-4-3-5-12(6-11)24-2/h3-8,10,21H,9H2,1-2H3,(H,22,23)/p+1/t10-/m1/s1
InChIKeyIFYQMEDJTYXZBL-SNVBAGLBSA-O
MW372.25 g/mol
LogP3.40
Rot. Bonds6

About [(1R)-1-(2,4-dichloro-5-fluorophenyl)ethyl]-[2-(3-methoxyanilino)-2-oxoethyl]azanium

[(1R)-1-(2,4-dichloro-5-fluorophenyl)ethyl]-[2-(3-methoxyanilino)-2-oxoethyl]azanium (PubChem CID 9377468) has the molecular formula C17H18Cl2FN2O2+ and a molecular weight of 372.25 g/mol. Its IUPAC name is [(1R)-1-(2,4-dichloro-5-fluorophenyl)ethyl]-[2-(3-methoxyanilino)-2-oxoethyl]azanium.

Molecular Properties

Compound Name[(1R)-1-(2,4-dichloro-5-fluorophenyl)ethyl]-[2-(3-methoxyanilino)-2-oxoethyl]azanium
PubChem CID9377468
Molecular FormulaC17H18Cl2FN2O2+
Molecular Weight372.25 g/mol
Exact Mass371.07
IUPAC Name[(1R)-1-(2,4-dichloro-5-fluorophenyl)ethyl]-[2-(3-methoxyanilino)-2-oxoethyl]azanium
SMILESCOc1cccc(NC(=O)C[NH2+][C@H](C)c2cc(F)c(Cl)cc2Cl)c1
InChIInChI=1S/C17H17Cl2FN2O2/c1-10(13-7-16(20)15(19)8-14(13)18)21-9-17(23)22-11-4-3-5-12(6-11)24-2/h3-8,10,21H,9H2,1-2H3,(H,22,23)/p+1/t10-/m1/s1
InChIKeyIFYQMEDJTYXZBL-SNVBAGLBSA-O
XLogP3.40
TPSA54.94 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.25
LogP ≤ 53.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

[(1S)-1-(2,4-dichlorophenyl)ethyl]-[2-(3-methoxyanilino)-2-oxoethyl]azanium
CID 9253921
[(1R)-1-(2,4-difluorophenyl)ethyl]-[2-(3-methoxyanilino)-2-oxoethyl]azanium
CID 9369550
[(1S)-1-(2,4-difluorophenyl)ethyl]-[2-(3-methoxyanilino)-2-oxoethyl]azanium
CID 9369546
[(1R)-1-(3-chlorophenyl)ethyl]-[2-(3-methoxyanilino)-2-oxoethyl]azanium
CID 9307738
[2-(3-methoxyanilino)-2-oxoethyl]-[(1R)-1-phenylethyl]azanium
CID 8898185
N-[1-(2,4-dichloro-5-fluorophenyl)ethyl]-3-methoxyaniline
CID 43765572
[(1S)-1-(2,4-dichloro-5-fluorophenyl)ethyl]-[2-(2-fluoro-4-methylanilino)-2-oxoethyl]azanium
CID 9377834
2-(3-chloro-4-fluorophenoxy)-N-(3-methoxyphenyl)acetamide
CID 7751222
[(1S)-1-(2-chlorophenyl)ethyl]-[2-(2,4-dimethoxyanilino)-2-oxoethyl]azanium
CID 9307194
2-(4-chloro-2-fluorophenyl)-N-(3-methoxyphenyl)acetamide
CID 56920149
[(1R)-1-(4-chlorophenyl)ethyl]-[2-(3-fluoroanilino)-2-oxoethyl]azanium
CID 9336359
N'-(2,6-dichlorophenyl)-N-(3-methoxyphenyl)propanediamide
CID 108955596

Frequently Asked Questions

What is the IUPAC name of [(1R)-1-(2,4-dichloro-5-fluorophenyl)ethyl]-[2-(3-methoxyanilino)-2-oxoethyl]azanium?
The IUPAC name of [(1R)-1-(2,4-dichloro-5-fluorophenyl)ethyl]-[2-(3-methoxyanilino)-2-oxoethyl]azanium (CID 9377468) is [(1R)-1-(2,4-dichloro-5-fluorophenyl)ethyl]-[2-(3-methoxyanilino)-2-oxoethyl]azanium.
What is the SMILES notation for [(1R)-1-(2,4-dichloro-5-fluorophenyl)ethyl]-[2-(3-methoxyanilino)-2-oxoethyl]azanium?
The canonical SMILES for [(1R)-1-(2,4-dichloro-5-fluorophenyl)ethyl]-[2-(3-methoxyanilino)-2-oxoethyl]azanium is COc1cccc(NC(=O)C[NH2+][C@H](C)c2cc(F)c(Cl)cc2Cl)c1.
What is the InChIKey of [(1R)-1-(2,4-dichloro-5-fluorophenyl)ethyl]-[2-(3-methoxyanilino)-2-oxoethyl]azanium?
The InChIKey is IFYQMEDJTYXZBL-SNVBAGLBSA-O. The full InChI is InChI=1S/C17H17Cl2FN2O2/c1-10(13-7-16(20)15(19)8-14(13)18)21-9-17(23)22-11-4-3-5-12(6-11)24-2/h3-8,10,21H,9H2,1-2H3,(H,22,23)/p+1/t10-/m1/s1.
What are the key properties of [(1R)-1-(2,4-dichloro-5-fluorophenyl)ethyl]-[2-(3-methoxyanilino)-2-oxoethyl]azanium?
[(1R)-1-(2,4-dichloro-5-fluorophenyl)ethyl]-[2-(3-methoxyanilino)-2-oxoethyl]azanium has a molecular weight of 372.25 g/mol, XLogP of 3.40, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-1-(2,4-dichloro-5-fluorophenyl)ethyl]-[2-(3-methoxyanilino)-2-oxoethyl]azanium is sourced from PubChem (CID 9377468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).