(2R)-3-bromo-N-[4-cyano-2-iodo-5-(trifluoromethyl)phenyl]-2-hydroxy-2-methylpropanamide

C12H9BrF3IN2O2 — CID 137405499

IUPAC(2R)-3-bromo-N-[4-cyano-2-iodo-5-(trifluoromethyl)phenyl]-2-hydroxy-2-methylpropanamide
SMILESC[C@](O)(CBr)C(=O)Nc1cc(C(F)(F)F)c(C#N)cc1I
InChIInChI=1S/C12H9BrF3IN2O2/c1-11(21,5-13)10(20)19-9-3-7(12(14,15)16)6(4-18)2-8(9)17/h2-3,21H,5H2,1H3,(H,19,20)/t11-/m0/s1
InChIKeyJCQCWCCQVDNXJT-NSHDSACASA-N
MW477.02 g/mol
LogP3.27
Rot. Bonds3

About (2R)-3-bromo-N-[4-cyano-2-iodo-5-(trifluoromethyl)phenyl]-2-hydroxy-2-methylpropanamide

(2R)-3-bromo-N-[4-cyano-2-iodo-5-(trifluoromethyl)phenyl]-2-hydroxy-2-methylpropanamide (PubChem CID 137405499) has the molecular formula C12H9BrF3IN2O2 and a molecular weight of 477.02 g/mol. Its IUPAC name is (2R)-3-bromo-N-[4-cyano-2-iodo-5-(trifluoromethyl)phenyl]-2-hydroxy-2-methylpropanamide.

Molecular Properties

Compound Name(2R)-3-bromo-N-[4-cyano-2-iodo-5-(trifluoromethyl)phenyl]-2-hydroxy-2-methylpropanamide
PubChem CID137405499
Molecular FormulaC12H9BrF3IN2O2
Molecular Weight477.02 g/mol
Exact Mass475.88
IUPAC Name(2R)-3-bromo-N-[4-cyano-2-iodo-5-(trifluoromethyl)phenyl]-2-hydroxy-2-methylpropanamide
SMILESC[C@](O)(CBr)C(=O)Nc1cc(C(F)(F)F)c(C#N)cc1I
InChIInChI=1S/C12H9BrF3IN2O2/c1-11(21,5-13)10(20)19-9-3-7(12(14,15)16)6(4-18)2-8(9)17/h2-3,21H,5H2,1H3,(H,19,20)/t11-/m0/s1
InChIKeyJCQCWCCQVDNXJT-NSHDSACASA-N
XLogP3.27
TPSA73.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.02
LogP ≤ 53.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

(2R)-3-bromo-N-[4-cyano-2-methyl-5-(trifluoromethyl)phenyl]-2-hydroxy-2-methylpropanamide;ethane
CID 155732291
(2S)-N-[4-cyano-2-iodo-5-(trifluoromethyl)phenyl]-3-[[(E)-2-fluoroprop-1-enyl]-(methylideneamino)amino]-2-hydroxy-2-methylpropanamide
CID 155350772
N-[4-cyano-2-iodo-5-(trifluoromethyl)phenyl]ethanesulfonamide
CID 171678543
(2R)-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-2-methylbutanamide
CID 130331138
N-[2-bromo-4-cyano-5-(trifluoromethyl)phenyl]-2-cyanoacetamide
CID 168520302
2-(2-bromoacetyl)-5-iodo-4-(trifluoromethyl)benzonitrile
CID 171025067
N-[2,4-dicyano-5-(trifluoromethyl)phenyl]-2-methylprop-2-enamide
CID 16756279
4-(2-chloroacetyl)-5-iodo-2-(trifluoromethyl)benzonitrile
CID 171024904
(2R)-3-bromo-N-(4-cyano-3-methoxyphenyl)-2-hydroxy-2-methylpropanamide
CID 167451822
methyl 5-[(3-bromo-2-hydroxy-2-methylpropanoyl)amino]-2-cyanobenzoate
CID 68958667
4-cyano-2-iodo-5-(trifluoromethyl)benzenesulfonamide
CID 154727788
(2S)-N-[4-cyano-3-(trifluoromethyl)phenyl]-3-(4-fluorophenyl)-2-hydroxy-2-methylpropanamide
CID 71046957

Frequently Asked Questions

What is the IUPAC name of (2R)-3-bromo-N-[4-cyano-2-iodo-5-(trifluoromethyl)phenyl]-2-hydroxy-2-methylpropanamide?
The IUPAC name of (2R)-3-bromo-N-[4-cyano-2-iodo-5-(trifluoromethyl)phenyl]-2-hydroxy-2-methylpropanamide (CID 137405499) is (2R)-3-bromo-N-[4-cyano-2-iodo-5-(trifluoromethyl)phenyl]-2-hydroxy-2-methylpropanamide.
What is the SMILES notation for (2R)-3-bromo-N-[4-cyano-2-iodo-5-(trifluoromethyl)phenyl]-2-hydroxy-2-methylpropanamide?
The canonical SMILES for (2R)-3-bromo-N-[4-cyano-2-iodo-5-(trifluoromethyl)phenyl]-2-hydroxy-2-methylpropanamide is C[C@](O)(CBr)C(=O)Nc1cc(C(F)(F)F)c(C#N)cc1I.
What is the InChIKey of (2R)-3-bromo-N-[4-cyano-2-iodo-5-(trifluoromethyl)phenyl]-2-hydroxy-2-methylpropanamide?
The InChIKey is JCQCWCCQVDNXJT-NSHDSACASA-N. The full InChI is InChI=1S/C12H9BrF3IN2O2/c1-11(21,5-13)10(20)19-9-3-7(12(14,15)16)6(4-18)2-8(9)17/h2-3,21H,5H2,1H3,(H,19,20)/t11-/m0/s1.
What are the key properties of (2R)-3-bromo-N-[4-cyano-2-iodo-5-(trifluoromethyl)phenyl]-2-hydroxy-2-methylpropanamide?
(2R)-3-bromo-N-[4-cyano-2-iodo-5-(trifluoromethyl)phenyl]-2-hydroxy-2-methylpropanamide has a molecular weight of 477.02 g/mol, XLogP of 3.27, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-bromo-N-[4-cyano-2-iodo-5-(trifluoromethyl)phenyl]-2-hydroxy-2-methylpropanamide is sourced from PubChem (CID 137405499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).