N-[(1S)-1-aminoperoxy-2-phenylethyl]-2,4-dichloro-5-fluorobenzamide

C15H13Cl2FN2O3 — CID 175109125

IUPACN-[(1S)-1-aminoperoxy-2-phenylethyl]-2,4-dichloro-5-fluorobenzamide
SMILESNOO[C@@H](Cc1ccccc1)NC(=O)c1cc(F)c(Cl)cc1Cl
InChIInChI=1S/C15H13Cl2FN2O3/c16-11-8-12(17)13(18)7-10(11)15(21)20-14(22-23-19)6-9-4-2-1-3-5-9/h1-5,7-8,14H,6,19H2,(H,20,21)/t14-/m0/s1
InChIKeyWRNVDPGHNKOPSE-AWEZNQCLSA-N
MW359.18 g/mol
LogP3.25
Rot. Bonds6

About N-[(1S)-1-aminoperoxy-2-phenylethyl]-2,4-dichloro-5-fluorobenzamide

N-[(1S)-1-aminoperoxy-2-phenylethyl]-2,4-dichloro-5-fluorobenzamide (PubChem CID 175109125) has the molecular formula C15H13Cl2FN2O3 and a molecular weight of 359.18 g/mol. Its IUPAC name is N-[(1S)-1-aminoperoxy-2-phenylethyl]-2,4-dichloro-5-fluorobenzamide.

Molecular Properties

Compound NameN-[(1S)-1-aminoperoxy-2-phenylethyl]-2,4-dichloro-5-fluorobenzamide
PubChem CID175109125
Molecular FormulaC15H13Cl2FN2O3
Molecular Weight359.18 g/mol
Exact Mass358.03
IUPAC NameN-[(1S)-1-aminoperoxy-2-phenylethyl]-2,4-dichloro-5-fluorobenzamide
SMILESNOO[C@@H](Cc1ccccc1)NC(=O)c1cc(F)c(Cl)cc1Cl
InChIInChI=1S/C15H13Cl2FN2O3/c16-11-8-12(17)13(18)7-10(11)15(21)20-14(22-23-19)6-9-4-2-1-3-5-9/h1-5,7-8,14H,6,19H2,(H,20,21)/t14-/m0/s1
InChIKeyWRNVDPGHNKOPSE-AWEZNQCLSA-N
XLogP3.25
TPSA73.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.18
LogP ≤ 53.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Related Compounds

2,4-dichloro-5-fluoro-N-(2-hydroxy-3-phenylpropyl)benzamide
CID 111102414
2,4-dichloro-N-(1,3-dihydroxypropan-2-yl)-5-fluorobenzamide
CID 65315016
2-chloro-4,5-difluoro-N-(4-phenylbutan-2-yl)benzamide
CID 3527786
2,4-dichloro-5-fluoro-N-[(2R)-2-phenylpropyl]benzamide
CID 9457236
N-[3-amino-2-[(4-fluorophenyl)methyl]-3-oxopropyl]-2,4-dichloro-5-fluorobenzamide
CID 60587400
2,4-dichloro-5-fluoro-N-[(2S)-1-methoxypropan-2-yl]benzamide
CID 30481632
1-(2,4-dichloro-5-fluorophenyl)-3-phenylpropane-1,3-dione
CID 60928883
N-[(1S)-1-(1H-benzimidazol-2-yl)-2-phenylethyl]-2-chloro-4,5-difluorobenzamide
CID 2330762
2,4-dichloro-5-fluoro-N-(1-hydroxy-3-methylbutan-2-yl)benzamide
CID 79252938
(2R)-2-[(2,4-dichloro-5-fluorobenzoyl)amino]-3,3-dimethylbutanoic acid
CID 103926607
5-chloro-2-fluoro-N-(1-hydroxy-3-phenylpropan-2-yl)benzamide
CID 63260573
N'-(2,4-dichloro-5-fluorobenzoyl)-5-(phenoxymethyl)furan-2-carbohydrazide
CID 46656994

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-aminoperoxy-2-phenylethyl]-2,4-dichloro-5-fluorobenzamide?
The IUPAC name of N-[(1S)-1-aminoperoxy-2-phenylethyl]-2,4-dichloro-5-fluorobenzamide (CID 175109125) is N-[(1S)-1-aminoperoxy-2-phenylethyl]-2,4-dichloro-5-fluorobenzamide.
What is the SMILES notation for N-[(1S)-1-aminoperoxy-2-phenylethyl]-2,4-dichloro-5-fluorobenzamide?
The canonical SMILES for N-[(1S)-1-aminoperoxy-2-phenylethyl]-2,4-dichloro-5-fluorobenzamide is NOO[C@@H](Cc1ccccc1)NC(=O)c1cc(F)c(Cl)cc1Cl.
What is the InChIKey of N-[(1S)-1-aminoperoxy-2-phenylethyl]-2,4-dichloro-5-fluorobenzamide?
The InChIKey is WRNVDPGHNKOPSE-AWEZNQCLSA-N. The full InChI is InChI=1S/C15H13Cl2FN2O3/c16-11-8-12(17)13(18)7-10(11)15(21)20-14(22-23-19)6-9-4-2-1-3-5-9/h1-5,7-8,14H,6,19H2,(H,20,21)/t14-/m0/s1.
What are the key properties of N-[(1S)-1-aminoperoxy-2-phenylethyl]-2,4-dichloro-5-fluorobenzamide?
N-[(1S)-1-aminoperoxy-2-phenylethyl]-2,4-dichloro-5-fluorobenzamide has a molecular weight of 359.18 g/mol, XLogP of 3.25, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-aminoperoxy-2-phenylethyl]-2,4-dichloro-5-fluorobenzamide is sourced from PubChem (CID 175109125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).