(2S)-2-[4-bromo-2-(1,1-difluoropropyl)-5-fluorophenoxy]-N-cyanopropanamide

C13H12BrF3N2O2 — CID 155413766

IUPAC(2S)-2-[4-bromo-2-(1,1-difluoropropyl)-5-fluorophenoxy]-N-cyanopropanamide
SMILESCCC(F)(F)c1cc(Br)c(F)cc1O[C@@H](C)C(=O)NC#N
InChIInChI=1S/C13H12BrF3N2O2/c1-3-13(16,17)8-4-9(14)10(15)5-11(8)21-7(2)12(20)19-6-18/h4-5,7H,3H2,1-2H3,(H,19,20)/t7-/m0/s1
InChIKeyJHMSWTLXQAHIKF-ZETCQYMHSA-N
MW365.15 g/mol
LogP3.45
Rot. Bonds5

About (2S)-2-[4-bromo-2-(1,1-difluoropropyl)-5-fluorophenoxy]-N-cyanopropanamide

(2S)-2-[4-bromo-2-(1,1-difluoropropyl)-5-fluorophenoxy]-N-cyanopropanamide (PubChem CID 155413766) has the molecular formula C13H12BrF3N2O2 and a molecular weight of 365.15 g/mol. Its IUPAC name is (2S)-2-[4-bromo-2-(1,1-difluoropropyl)-5-fluorophenoxy]-N-cyanopropanamide.

Molecular Properties

Compound Name(2S)-2-[4-bromo-2-(1,1-difluoropropyl)-5-fluorophenoxy]-N-cyanopropanamide
PubChem CID155413766
Molecular FormulaC13H12BrF3N2O2
Molecular Weight365.15 g/mol
Exact Mass364.00
IUPAC Name(2S)-2-[4-bromo-2-(1,1-difluoropropyl)-5-fluorophenoxy]-N-cyanopropanamide
SMILESCCC(F)(F)c1cc(Br)c(F)cc1O[C@@H](C)C(=O)NC#N
InChIInChI=1S/C13H12BrF3N2O2/c1-3-13(16,17)8-4-9(14)10(15)5-11(8)21-7(2)12(20)19-6-18/h4-5,7H,3H2,1-2H3,(H,19,20)/t7-/m0/s1
InChIKeyJHMSWTLXQAHIKF-ZETCQYMHSA-N
XLogP3.45
TPSA62.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.15
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}

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Related Compounds

methyl (2S)-2-[2-(1,1-difluoropropyl)-4,5-difluorophenoxy]propanoate
CID 155428689
(2S)-2-[2-(1,1-difluoropropyl)-4-ethenyl-5-fluorophenoxy]propanoic acid
CID 155744379
amino (2S)-2-[2-(1,1-difluoropropyl)-4-ethenyl-5-fluorophenoxy]propanoate
CID 166048940
(2S)-2-(4-bromophenoxy)-N-cyanopropanamide
CID 164935402
N-cyano-2-(4-fluorophenoxy)propanamide
CID 79193914
2-(4-cyano-2-fluorophenoxy)-N-(ethylcarbamoyl)propanamide
CID 107670449
(2S)-2-[2-(1,1-difluoropropyl)-4-ethynylphenoxy]propanoic acid
CID 155744400
2-(2-amino-4-bromo-5-fluorophenoxy)propanamide
CID 103483009
N-butyl-2-(4-cyano-2-fluorophenoxy)propanamide
CID 103792212
2-(4-cyano-2-fluorophenoxy)-N-pentan-2-ylpropanamide
CID 103792142
N-cyano-2-(4-methoxyphenoxy)propanamide
CID 79194149
N-[3-(aminomethyl)pentan-3-yl]-2-(2-bromo-4-fluorophenoxy)propanamide
CID 119570150

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[4-bromo-2-(1,1-difluoropropyl)-5-fluorophenoxy]-N-cyanopropanamide?
The IUPAC name of (2S)-2-[4-bromo-2-(1,1-difluoropropyl)-5-fluorophenoxy]-N-cyanopropanamide (CID 155413766) is (2S)-2-[4-bromo-2-(1,1-difluoropropyl)-5-fluorophenoxy]-N-cyanopropanamide.
What is the SMILES notation for (2S)-2-[4-bromo-2-(1,1-difluoropropyl)-5-fluorophenoxy]-N-cyanopropanamide?
The canonical SMILES for (2S)-2-[4-bromo-2-(1,1-difluoropropyl)-5-fluorophenoxy]-N-cyanopropanamide is CCC(F)(F)c1cc(Br)c(F)cc1O[C@@H](C)C(=O)NC#N.
What is the InChIKey of (2S)-2-[4-bromo-2-(1,1-difluoropropyl)-5-fluorophenoxy]-N-cyanopropanamide?
The InChIKey is JHMSWTLXQAHIKF-ZETCQYMHSA-N. The full InChI is InChI=1S/C13H12BrF3N2O2/c1-3-13(16,17)8-4-9(14)10(15)5-11(8)21-7(2)12(20)19-6-18/h4-5,7H,3H2,1-2H3,(H,19,20)/t7-/m0/s1.
What are the key properties of (2S)-2-[4-bromo-2-(1,1-difluoropropyl)-5-fluorophenoxy]-N-cyanopropanamide?
(2S)-2-[4-bromo-2-(1,1-difluoropropyl)-5-fluorophenoxy]-N-cyanopropanamide has a molecular weight of 365.15 g/mol, XLogP of 3.45, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[4-bromo-2-(1,1-difluoropropyl)-5-fluorophenoxy]-N-cyanopropanamide is sourced from PubChem (CID 155413766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).