(2S)-2-(4-bromo-2-chlorophenoxy)-N-[(1R)-1-(4-fluorophenyl)ethyl]propanamide

C17H16BrClFNO2 — CID 8752841

IUPAC(2S)-2-(4-bromo-2-chlorophenoxy)-N-[(1R)-1-(4-fluorophenyl)ethyl]propanamide
SMILESC[C@H](Oc1ccc(Br)cc1Cl)C(=O)N[C@H](C)c1ccc(F)cc1
InChIInChI=1S/C17H16BrClFNO2/c1-10(12-3-6-14(20)7-4-12)21-17(22)11(2)23-16-8-5-13(18)9-15(16)19/h3-11H,1-2H3,(H,21,22)/t10-,11+/m1/s1
InChIKeyZUNPHDKCFDDEKH-MNOVXSKESA-N
MW400.68 g/mol
LogP4.89
Rot. Bonds5

About (2S)-2-(4-bromo-2-chlorophenoxy)-N-[(1R)-1-(4-fluorophenyl)ethyl]propanamide

(2S)-2-(4-bromo-2-chlorophenoxy)-N-[(1R)-1-(4-fluorophenyl)ethyl]propanamide (PubChem CID 8752841) has the molecular formula C17H16BrClFNO2 and a molecular weight of 400.68 g/mol. Its IUPAC name is (2S)-2-(4-bromo-2-chlorophenoxy)-N-[(1R)-1-(4-fluorophenyl)ethyl]propanamide.

Molecular Properties

Compound Name(2S)-2-(4-bromo-2-chlorophenoxy)-N-[(1R)-1-(4-fluorophenyl)ethyl]propanamide
PubChem CID8752841
Molecular FormulaC17H16BrClFNO2
Molecular Weight400.68 g/mol
Exact Mass399.00
IUPAC Name(2S)-2-(4-bromo-2-chlorophenoxy)-N-[(1R)-1-(4-fluorophenyl)ethyl]propanamide
SMILESC[C@H](Oc1ccc(Br)cc1Cl)C(=O)N[C@H](C)c1ccc(F)cc1
InChIInChI=1S/C17H16BrClFNO2/c1-10(12-3-6-14(20)7-4-12)21-17(22)11(2)23-16-8-5-13(18)9-15(16)19/h3-11H,1-2H3,(H,21,22)/t10-,11+/m1/s1
InChIKeyZUNPHDKCFDDEKH-MNOVXSKESA-N
XLogP4.89
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.68
LogP ≤ 54.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(2S)-2-(6-bromonaphthalen-2-yl)oxy-N-[(1R)-1-(4-fluorophenyl)ethyl]propanamide
CID 7786780
(2S)-2-(2,3-dichlorophenoxy)-N-[(1S)-1-(4-fluorophenyl)ethyl]propanamide
CID 7372385
(2R)-2-(4-bromophenoxy)-N-[(1R)-1-(4-fluorophenyl)ethyl]propanamide
CID 92538260
(2S)-2-(3,4-dichlorophenoxy)-N-[(1S)-1-(4-fluorophenyl)ethyl]propanamide
CID 8580031
(2S)-2-(3-chloro-4-fluorophenoxy)-N-[(1R)-1-(4-fluorophenyl)ethyl]propanamide
CID 8579899
(2R)-2-(3-chloro-4-fluorophenoxy)-N-[(1S)-1-(4-fluorophenyl)ethyl]propanamide
CID 8579894
2-(2-bromo-4-fluorophenoxy)-N-(1-phenylethyl)propanamide
CID 42990409
(2S)-2-(4-chloro-2-nitrophenoxy)-N-[(1R)-1-(4-fluorophenyl)ethyl]propanamide
CID 7990907
(2S)-2-(4-bromo-2-chlorophenoxy)-N-carbamoylpropanamide
CID 2638136
(2R)-N-[(1S)-1-(4-fluorophenyl)ethyl]-2-(2-methoxyphenoxy)propanamide
CID 99132204
(2S)-2-(2-chlorophenoxy)-N-[(1R)-1-phenylethyl]propanamide
CID 42563640
methyl (2R)-2-(4-bromo-2-chlorophenoxy)propanoate
CID 40721204

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(4-bromo-2-chlorophenoxy)-N-[(1R)-1-(4-fluorophenyl)ethyl]propanamide?
The IUPAC name of (2S)-2-(4-bromo-2-chlorophenoxy)-N-[(1R)-1-(4-fluorophenyl)ethyl]propanamide (CID 8752841) is (2S)-2-(4-bromo-2-chlorophenoxy)-N-[(1R)-1-(4-fluorophenyl)ethyl]propanamide.
What is the SMILES notation for (2S)-2-(4-bromo-2-chlorophenoxy)-N-[(1R)-1-(4-fluorophenyl)ethyl]propanamide?
The canonical SMILES for (2S)-2-(4-bromo-2-chlorophenoxy)-N-[(1R)-1-(4-fluorophenyl)ethyl]propanamide is C[C@H](Oc1ccc(Br)cc1Cl)C(=O)N[C@H](C)c1ccc(F)cc1.
What is the InChIKey of (2S)-2-(4-bromo-2-chlorophenoxy)-N-[(1R)-1-(4-fluorophenyl)ethyl]propanamide?
The InChIKey is ZUNPHDKCFDDEKH-MNOVXSKESA-N. The full InChI is InChI=1S/C17H16BrClFNO2/c1-10(12-3-6-14(20)7-4-12)21-17(22)11(2)23-16-8-5-13(18)9-15(16)19/h3-11H,1-2H3,(H,21,22)/t10-,11+/m1/s1.
What are the key properties of (2S)-2-(4-bromo-2-chlorophenoxy)-N-[(1R)-1-(4-fluorophenyl)ethyl]propanamide?
(2S)-2-(4-bromo-2-chlorophenoxy)-N-[(1R)-1-(4-fluorophenyl)ethyl]propanamide has a molecular weight of 400.68 g/mol, XLogP of 4.89, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(4-bromo-2-chlorophenoxy)-N-[(1R)-1-(4-fluorophenyl)ethyl]propanamide is sourced from PubChem (CID 8752841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).