(2S)-2-[4-bromo-2-(1,1-difluoroethyl)phenoxy]propanenitrile

C11H10BrF2NO — CID 155413585

IUPAC(2S)-2-[4-bromo-2-(1,1-difluoroethyl)phenoxy]propanenitrile
SMILESC[C@@H](C#N)Oc1ccc(Br)cc1C(C)(F)F
InChIInChI=1S/C11H10BrF2NO/c1-7(6-15)16-10-4-3-8(12)5-9(10)11(2,13)14/h3-5,7H,1-2H3/t7-/m0/s1
InChIKeyNYKDQTDQMUHUFH-ZETCQYMHSA-N
MW290.11 g/mol
LogP3.85
Rot. Bonds3

About (2S)-2-[4-bromo-2-(1,1-difluoroethyl)phenoxy]propanenitrile

(2S)-2-[4-bromo-2-(1,1-difluoroethyl)phenoxy]propanenitrile (PubChem CID 155413585) has the molecular formula C11H10BrF2NO and a molecular weight of 290.11 g/mol. Its IUPAC name is (2S)-2-[4-bromo-2-(1,1-difluoroethyl)phenoxy]propanenitrile.

Molecular Properties

Compound Name(2S)-2-[4-bromo-2-(1,1-difluoroethyl)phenoxy]propanenitrile
PubChem CID155413585
Molecular FormulaC11H10BrF2NO
Molecular Weight290.11 g/mol
Exact Mass288.99
IUPAC Name(2S)-2-[4-bromo-2-(1,1-difluoroethyl)phenoxy]propanenitrile
SMILESC[C@@H](C#N)Oc1ccc(Br)cc1C(C)(F)F
InChIInChI=1S/C11H10BrF2NO/c1-7(6-15)16-10-4-3-8(12)5-9(10)11(2,13)14/h3-5,7H,1-2H3/t7-/m0/s1
InChIKeyNYKDQTDQMUHUFH-ZETCQYMHSA-N
XLogP3.85
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.11
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze (2S)-2-[4-bromo-2-(1,1-difluoroethyl)phenoxy]propanenitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

bis((4S)-4-[4-bromo-2-(1,1-difluoroethyl)phenoxy]-3-oxopentanenitrile);(2S)-2-[4-bromo-2-(1,1-difluoroethyl)phenoxy]propanoic acid
CID 167645441
(2R)-2-[4-bromo-2-(1,1-difluoroethyl)phenoxy]-3-fluoropropan-1-ol
CID 155428842
2-[4-formyl-2-(trifluoromethyl)phenoxy]propanenitrile
CID 63320695
2-(2-acetyl-5-bromophenoxy)propanenitrile
CID 102948025
2-[5-bromo-2-[1-(methylamino)ethyl]phenoxy]propanenitrile
CID 102947392
(2R)-2-(4-tert-butyl-2-methylphenoxy)propanenitrile
CID 94156951
(1S)-1-[4-bromo-2-(trifluoromethyl)phenoxy]-2,4-dimethylpentan-1-amine
CID 150554354
2-[4-(2-aminobutyl)-2-(trifluoromethyl)phenoxy]propanenitrile
CID 63320250
4-bromo-2-(2-fluoropropan-2-yl)-1-methoxybenzene
CID 84706055
2-(5-bromo-2-methylphenyl)-3-methylbutanenitrile
CID 116964665
2-(5-bromo-2-methylphenyl)-2,2-difluoroacetonitrile
CID 116840654
2-[2-fluoro-4-(hydroxymethyl)phenoxy]propanenitrile
CID 107690970

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[4-bromo-2-(1,1-difluoroethyl)phenoxy]propanenitrile?
The IUPAC name of (2S)-2-[4-bromo-2-(1,1-difluoroethyl)phenoxy]propanenitrile (CID 155413585) is (2S)-2-[4-bromo-2-(1,1-difluoroethyl)phenoxy]propanenitrile.
What is the SMILES notation for (2S)-2-[4-bromo-2-(1,1-difluoroethyl)phenoxy]propanenitrile?
The canonical SMILES for (2S)-2-[4-bromo-2-(1,1-difluoroethyl)phenoxy]propanenitrile is C[C@@H](C#N)Oc1ccc(Br)cc1C(C)(F)F.
What is the InChIKey of (2S)-2-[4-bromo-2-(1,1-difluoroethyl)phenoxy]propanenitrile?
The InChIKey is NYKDQTDQMUHUFH-ZETCQYMHSA-N. The full InChI is InChI=1S/C11H10BrF2NO/c1-7(6-15)16-10-4-3-8(12)5-9(10)11(2,13)14/h3-5,7H,1-2H3/t7-/m0/s1.
What are the key properties of (2S)-2-[4-bromo-2-(1,1-difluoroethyl)phenoxy]propanenitrile?
(2S)-2-[4-bromo-2-(1,1-difluoroethyl)phenoxy]propanenitrile has a molecular weight of 290.11 g/mol, XLogP of 3.85, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[4-bromo-2-(1,1-difluoroethyl)phenoxy]propanenitrile is sourced from PubChem (CID 155413585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).