(2S)-2-(4-chloro-2-nitrophenoxy)-N-[(1R)-1-(4-fluorophenyl)ethyl]propanamide

C17H16ClFN2O4 — CID 7990907

IUPAC(2S)-2-(4-chloro-2-nitrophenoxy)-N-[(1R)-1-(4-fluorophenyl)ethyl]propanamide
SMILESC[C@H](Oc1ccc(Cl)cc1[N+](=O)[O-])C(=O)N[C@H](C)c1ccc(F)cc1
InChIInChI=1S/C17H16ClFN2O4/c1-10(12-3-6-14(19)7-4-12)20-17(22)11(2)25-16-8-5-13(18)9-15(16)21(23)24/h3-11H,1-2H3,(H,20,22)/t10-,11+/m1/s1
InChIKeyWCUSWVLIBWRMND-MNOVXSKESA-N
MW366.78 g/mol
LogP4.03
Rot. Bonds6

About (2S)-2-(4-chloro-2-nitrophenoxy)-N-[(1R)-1-(4-fluorophenyl)ethyl]propanamide

(2S)-2-(4-chloro-2-nitrophenoxy)-N-[(1R)-1-(4-fluorophenyl)ethyl]propanamide (PubChem CID 7990907) has the molecular formula C17H16ClFN2O4 and a molecular weight of 366.78 g/mol. Its IUPAC name is (2S)-2-(4-chloro-2-nitrophenoxy)-N-[(1R)-1-(4-fluorophenyl)ethyl]propanamide.

Molecular Properties

Compound Name(2S)-2-(4-chloro-2-nitrophenoxy)-N-[(1R)-1-(4-fluorophenyl)ethyl]propanamide
PubChem CID7990907
Molecular FormulaC17H16ClFN2O4
Molecular Weight366.78 g/mol
Exact Mass366.08
IUPAC Name(2S)-2-(4-chloro-2-nitrophenoxy)-N-[(1R)-1-(4-fluorophenyl)ethyl]propanamide
SMILESC[C@H](Oc1ccc(Cl)cc1[N+](=O)[O-])C(=O)N[C@H](C)c1ccc(F)cc1
InChIInChI=1S/C17H16ClFN2O4/c1-10(12-3-6-14(19)7-4-12)20-17(22)11(2)25-16-8-5-13(18)9-15(16)21(23)24/h3-11H,1-2H3,(H,20,22)/t10-,11+/m1/s1
InChIKeyWCUSWVLIBWRMND-MNOVXSKESA-N
XLogP4.03
TPSA81.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.78
LogP ≤ 54.03
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

[1-[1-(4-fluorophenyl)ethylamino]-1-oxopropan-2-yl] 5-chloro-2-nitrobenzoate
CID 4780915
(2R)-2-[2-(4-chloro-2-nitrophenoxy)propanoylamino]propanoic acid
CID 119369892
(2R)-2-(4-chloro-2-nitrophenoxy)-N-ethylpropanamide
CID 8601126
methyl 2-(4-chloro-2-nitrophenoxy)propanoate
CID 54941361
(2S)-N-(4-acetamidophenyl)-2-(4-chloro-2-nitrophenoxy)propanamide
CID 7979689
(2R)-2-(3-chloro-4-fluorophenoxy)-N-[(1S)-1-(4-fluorophenyl)ethyl]propanamide
CID 8579894
(2S)-2-(3-chloro-4-fluorophenoxy)-N-[(1R)-1-(4-fluorophenyl)ethyl]propanamide
CID 8579899
(2S)-2-(4-bromo-2-chlorophenoxy)-N-[(1R)-1-(4-fluorophenyl)ethyl]propanamide
CID 8752841
(2S)-2-(4-chloro-2-nitrophenoxy)-N-[(1S)-1-phenylbutyl]propanamide
CID 9484979
(2S)-2-(2,3-dichlorophenoxy)-N-[(1S)-1-(4-fluorophenyl)ethyl]propanamide
CID 7372385
2-(4-chloro-2-nitrophenoxy)-N-[(1S)-1-phenylethyl]acetamide
CID 7991131
(2R)-2-(4-chloro-2-nitrophenoxy)-N-(3-methoxyphenyl)propanamide
CID 7990797

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(4-chloro-2-nitrophenoxy)-N-[(1R)-1-(4-fluorophenyl)ethyl]propanamide?
The IUPAC name of (2S)-2-(4-chloro-2-nitrophenoxy)-N-[(1R)-1-(4-fluorophenyl)ethyl]propanamide (CID 7990907) is (2S)-2-(4-chloro-2-nitrophenoxy)-N-[(1R)-1-(4-fluorophenyl)ethyl]propanamide.
What is the SMILES notation for (2S)-2-(4-chloro-2-nitrophenoxy)-N-[(1R)-1-(4-fluorophenyl)ethyl]propanamide?
The canonical SMILES for (2S)-2-(4-chloro-2-nitrophenoxy)-N-[(1R)-1-(4-fluorophenyl)ethyl]propanamide is C[C@H](Oc1ccc(Cl)cc1[N+](=O)[O-])C(=O)N[C@H](C)c1ccc(F)cc1.
What is the InChIKey of (2S)-2-(4-chloro-2-nitrophenoxy)-N-[(1R)-1-(4-fluorophenyl)ethyl]propanamide?
The InChIKey is WCUSWVLIBWRMND-MNOVXSKESA-N. The full InChI is InChI=1S/C17H16ClFN2O4/c1-10(12-3-6-14(19)7-4-12)20-17(22)11(2)25-16-8-5-13(18)9-15(16)21(23)24/h3-11H,1-2H3,(H,20,22)/t10-,11+/m1/s1.
What are the key properties of (2S)-2-(4-chloro-2-nitrophenoxy)-N-[(1R)-1-(4-fluorophenyl)ethyl]propanamide?
(2S)-2-(4-chloro-2-nitrophenoxy)-N-[(1R)-1-(4-fluorophenyl)ethyl]propanamide has a molecular weight of 366.78 g/mol, XLogP of 4.03, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(4-chloro-2-nitrophenoxy)-N-[(1R)-1-(4-fluorophenyl)ethyl]propanamide is sourced from PubChem (CID 7990907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).