(2S)-N-(3-chloro-4-fluorophenyl)-2-(3-methyl-4-nitrophenoxy)propanamide

C16H14ClFN2O4 — CID 9384234

IUPAC(2S)-N-(3-chloro-4-fluorophenyl)-2-(3-methyl-4-nitrophenoxy)propanamide
SMILESCc1cc(O[C@@H](C)C(=O)Nc2ccc(F)c(Cl)c2)ccc1[N+](=O)[O-]
InChIInChI=1S/C16H14ClFN2O4/c1-9-7-12(4-6-15(9)20(22)23)24-10(2)16(21)19-11-3-5-14(18)13(17)8-11/h3-8,10H,1-2H3,(H,19,21)/t10-/m0/s1
InChIKeyWKBJMQGKRRKEPW-JTQLQIEISA-N
MW352.75 g/mol
LogP4.10
Rot. Bonds5

About (2S)-N-(3-chloro-4-fluorophenyl)-2-(3-methyl-4-nitrophenoxy)propanamide

(2S)-N-(3-chloro-4-fluorophenyl)-2-(3-methyl-4-nitrophenoxy)propanamide (PubChem CID 9384234) has the molecular formula C16H14ClFN2O4 and a molecular weight of 352.75 g/mol. Its IUPAC name is (2S)-N-(3-chloro-4-fluorophenyl)-2-(3-methyl-4-nitrophenoxy)propanamide.

Molecular Properties

Compound Name(2S)-N-(3-chloro-4-fluorophenyl)-2-(3-methyl-4-nitrophenoxy)propanamide
PubChem CID9384234
Molecular FormulaC16H14ClFN2O4
Molecular Weight352.75 g/mol
Exact Mass352.06
IUPAC Name(2S)-N-(3-chloro-4-fluorophenyl)-2-(3-methyl-4-nitrophenoxy)propanamide
SMILESCc1cc(O[C@@H](C)C(=O)Nc2ccc(F)c(Cl)c2)ccc1[N+](=O)[O-]
InChIInChI=1S/C16H14ClFN2O4/c1-9-7-12(4-6-15(9)20(22)23)24-10(2)16(21)19-11-3-5-14(18)13(17)8-11/h3-8,10H,1-2H3,(H,19,21)/t10-/m0/s1
InChIKeyWKBJMQGKRRKEPW-JTQLQIEISA-N
XLogP4.10
TPSA81.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.75
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(2S)-N-(4-chloro-2-fluorophenyl)-2-(3-methyl-4-nitrophenoxy)propanamide
CID 9384236
(2S)-N-(3-fluorophenyl)-2-(3-methyl-4-nitrophenoxy)propanamide
CID 9384222
(2S)-N-(3-chloro-4-fluorophenyl)-2-(3,4-difluorophenoxy)propanamide
CID 8578068
2-(4-acetamidophenoxy)-N-(3-chloro-4-fluorophenyl)propanamide
CID 24511691
2-(3,5-dimethylphenoxy)-N-(4-fluoro-3-nitrophenyl)propanamide
CID 3381118
(2R)-N-(2-chlorophenyl)-2-(3-methyl-4-nitrophenoxy)propanamide
CID 9384201
(2S)-N-[4-(difluoromethylsulfanyl)phenyl]-2-(3-methyl-4-nitrophenoxy)propanamide
CID 9384202
(2R)-2-(4-chloro-2-methylphenoxy)-N-(4-fluoro-3-nitrophenyl)propanamide
CID 1293039
(2R)-N-(3-chloro-4-fluorophenyl)-2-(4-chloro-2-methylphenoxy)propanamide
CID 2683063
N-(3-chloro-4-fluorophenyl)-2-(4-ethylphenoxy)propanamide
CID 4953359
N-(4-chloro-3-nitrophenyl)-2-(3-chlorophenoxy)propanamide
CID 5206007
(2R)-2-(3-chloro-4-fluorophenoxy)-N-(3,5-dichlorophenyl)propanamide
CID 7751009

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(3-chloro-4-fluorophenyl)-2-(3-methyl-4-nitrophenoxy)propanamide?
The IUPAC name of (2S)-N-(3-chloro-4-fluorophenyl)-2-(3-methyl-4-nitrophenoxy)propanamide (CID 9384234) is (2S)-N-(3-chloro-4-fluorophenyl)-2-(3-methyl-4-nitrophenoxy)propanamide.
What is the SMILES notation for (2S)-N-(3-chloro-4-fluorophenyl)-2-(3-methyl-4-nitrophenoxy)propanamide?
The canonical SMILES for (2S)-N-(3-chloro-4-fluorophenyl)-2-(3-methyl-4-nitrophenoxy)propanamide is Cc1cc(O[C@@H](C)C(=O)Nc2ccc(F)c(Cl)c2)ccc1[N+](=O)[O-].
What is the InChIKey of (2S)-N-(3-chloro-4-fluorophenyl)-2-(3-methyl-4-nitrophenoxy)propanamide?
The InChIKey is WKBJMQGKRRKEPW-JTQLQIEISA-N. The full InChI is InChI=1S/C16H14ClFN2O4/c1-9-7-12(4-6-15(9)20(22)23)24-10(2)16(21)19-11-3-5-14(18)13(17)8-11/h3-8,10H,1-2H3,(H,19,21)/t10-/m0/s1.
What are the key properties of (2S)-N-(3-chloro-4-fluorophenyl)-2-(3-methyl-4-nitrophenoxy)propanamide?
(2S)-N-(3-chloro-4-fluorophenyl)-2-(3-methyl-4-nitrophenoxy)propanamide has a molecular weight of 352.75 g/mol, XLogP of 4.10, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(3-chloro-4-fluorophenyl)-2-(3-methyl-4-nitrophenoxy)propanamide is sourced from PubChem (CID 9384234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).