(2S)-N-(3-acetylphenyl)-2-(4-bromo-2-fluorophenoxy)propanamide

C17H15BrFNO3 — CID 2522807

IUPAC(2S)-N-(3-acetylphenyl)-2-(4-bromo-2-fluorophenoxy)propanamide
SMILESCC(=O)c1cccc(NC(=O)[C@H](C)Oc2ccc(Br)cc2F)c1
InChIInChI=1S/C17H15BrFNO3/c1-10(21)12-4-3-5-14(8-12)20-17(22)11(2)23-16-7-6-13(18)9-15(16)19/h3-9,11H,1-2H3,(H,20,22)/t11-/m0/s1
InChIKeyHIJDHBHTZFRHOG-NSHDSACASA-N
MW380.21 g/mol
LogP4.20
Rot. Bonds5

About (2S)-N-(3-acetylphenyl)-2-(4-bromo-2-fluorophenoxy)propanamide

(2S)-N-(3-acetylphenyl)-2-(4-bromo-2-fluorophenoxy)propanamide (PubChem CID 2522807) has the molecular formula C17H15BrFNO3 and a molecular weight of 380.21 g/mol. Its IUPAC name is (2S)-N-(3-acetylphenyl)-2-(4-bromo-2-fluorophenoxy)propanamide.

Molecular Properties

Compound Name(2S)-N-(3-acetylphenyl)-2-(4-bromo-2-fluorophenoxy)propanamide
PubChem CID2522807
Molecular FormulaC17H15BrFNO3
Molecular Weight380.21 g/mol
Exact Mass379.02
IUPAC Name(2S)-N-(3-acetylphenyl)-2-(4-bromo-2-fluorophenoxy)propanamide
SMILESCC(=O)c1cccc(NC(=O)[C@H](C)Oc2ccc(Br)cc2F)c1
InChIInChI=1S/C17H15BrFNO3/c1-10(21)12-4-3-5-14(8-12)20-17(22)11(2)23-16-7-6-13(18)9-15(16)19/h3-9,11H,1-2H3,(H,20,22)/t11-/m0/s1
InChIKeyHIJDHBHTZFRHOG-NSHDSACASA-N
XLogP4.20
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.21
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-(4-bromo-2-fluorophenoxy)-N-(3-methylphenyl)propanamide
CID 7695759
(2S)-N-(2-acetylphenyl)-2-(4-bromo-2-fluorophenoxy)propanamide
CID 8730300
(2R)-N-(1,3-benzodioxol-5-yl)-2-(4-bromo-2-fluorophenoxy)propanamide
CID 7500220
(2R)-N-(3-bromophenyl)-2-(4-chloro-2-methylphenoxy)propanamide
CID 1009322
N-(3-bromophenyl)-2-(2-methoxyphenoxy)propanamide
CID 17252166
N-(3-bromophenyl)-2-(3-fluorophenoxy)propanamide
CID 47119298
[(2S)-1-(3-acetylanilino)-1-oxopropan-2-yl] 5-bromo-2-hydroxybenzoate
CID 7365571
1-(3-acetylphenyl)-3-(5-bromo-2-fluorophenyl)urea
CID 61345864
(2S)-2-(4-bromo-2-formylphenoxy)-N-[3-(trifluoromethyl)phenyl]propanamide
CID 41014399
3-[2-(2-bromo-4-chlorophenoxy)propanoylamino]-N-(3-chloro-4-fluorophenyl)benzamide
CID 43877946
3-[2-(2-bromophenoxy)propanoylamino]benzoic acid
CID 17341904
methyl 3-[(2S)-1-(3-bromoanilino)-1-oxopropan-2-yl]oxybenzoate
CID 26548599

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(3-acetylphenyl)-2-(4-bromo-2-fluorophenoxy)propanamide?
The IUPAC name of (2S)-N-(3-acetylphenyl)-2-(4-bromo-2-fluorophenoxy)propanamide (CID 2522807) is (2S)-N-(3-acetylphenyl)-2-(4-bromo-2-fluorophenoxy)propanamide.
What is the SMILES notation for (2S)-N-(3-acetylphenyl)-2-(4-bromo-2-fluorophenoxy)propanamide?
The canonical SMILES for (2S)-N-(3-acetylphenyl)-2-(4-bromo-2-fluorophenoxy)propanamide is CC(=O)c1cccc(NC(=O)[C@H](C)Oc2ccc(Br)cc2F)c1.
What is the InChIKey of (2S)-N-(3-acetylphenyl)-2-(4-bromo-2-fluorophenoxy)propanamide?
The InChIKey is HIJDHBHTZFRHOG-NSHDSACASA-N. The full InChI is InChI=1S/C17H15BrFNO3/c1-10(21)12-4-3-5-14(8-12)20-17(22)11(2)23-16-7-6-13(18)9-15(16)19/h3-9,11H,1-2H3,(H,20,22)/t11-/m0/s1.
What are the key properties of (2S)-N-(3-acetylphenyl)-2-(4-bromo-2-fluorophenoxy)propanamide?
(2S)-N-(3-acetylphenyl)-2-(4-bromo-2-fluorophenoxy)propanamide has a molecular weight of 380.21 g/mol, XLogP of 4.20, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(3-acetylphenyl)-2-(4-bromo-2-fluorophenoxy)propanamide is sourced from PubChem (CID 2522807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).