(2S)-2-[[1-(4-bromophenyl)-2,2,2-trifluoroethylidene]amino]-4,4-dichlorobutanoic acid

C12H9BrCl2F3NO2 — CID 59603043

IUPAC(2S)-2-[[1-(4-bromophenyl)-2,2,2-trifluoroethylidene]amino]-4,4-dichlorobutanoic acid
SMILESO=C(O)[C@H](CC(Cl)Cl)/N=C(\c1ccc(Br)cc1)C(F)(F)F
InChIInChI=1S/C12H9BrCl2F3NO2/c13-7-3-1-6(2-4-7)10(12(16,17)18)19-8(11(20)21)5-9(14)15/h1-4,8-9H,5H2,(H,20,21)/b19-10+/t8-/m0/s1
InChIKeyOCSODWNBORACBF-IQWKJTCMSA-N
MW407.01 g/mol
LogP4.45
Rot. Bonds5

About (2S)-2-[[1-(4-bromophenyl)-2,2,2-trifluoroethylidene]amino]-4,4-dichlorobutanoic acid

(2S)-2-[[1-(4-bromophenyl)-2,2,2-trifluoroethylidene]amino]-4,4-dichlorobutanoic acid (PubChem CID 59603043) has the molecular formula C12H9BrCl2F3NO2 and a molecular weight of 407.01 g/mol. Its IUPAC name is (2S)-2-[[1-(4-bromophenyl)-2,2,2-trifluoroethylidene]amino]-4,4-dichlorobutanoic acid.

Molecular Properties

Compound Name(2S)-2-[[1-(4-bromophenyl)-2,2,2-trifluoroethylidene]amino]-4,4-dichlorobutanoic acid
PubChem CID59603043
Molecular FormulaC12H9BrCl2F3NO2
Molecular Weight407.01 g/mol
Exact Mass404.91
IUPAC Name(2S)-2-[[1-(4-bromophenyl)-2,2,2-trifluoroethylidene]amino]-4,4-dichlorobutanoic acid
SMILESO=C(O)[C@H](CC(Cl)Cl)/N=C(\c1ccc(Br)cc1)C(F)(F)F
InChIInChI=1S/C12H9BrCl2F3NO2/c13-7-3-1-6(2-4-7)10(12(16,17)18)19-8(11(20)21)5-9(14)15/h1-4,8-9H,5H2,(H,20,21)/b19-10+/t8-/m0/s1
InChIKeyOCSODWNBORACBF-IQWKJTCMSA-N
XLogP4.45
TPSA49.66 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.01
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

2-[[(1S)-1-(4-bromophenyl)-2,2,2-trifluoroethyl]amino]-4,4-dichlorobutanoic acid
CID 152601846
(2S)-4-fluoro-4-methyl-2-[[2,2,2-trifluoro-1-[4-(4-methylsulfonylphenyl)phenyl]ethylidene]amino]pentanoic acid
CID 89379434
4-bromobenzoic acid;copper
CID 67824318
1-(4-bromophenyl)-5,5,5-trifluoro-2-nitrosopentan-1-one
CID 91215475
4-(4-bromophenyl)-3-chloro-4-oxobutanoic acid
CID 82124480
5-(4-bromophenyl)-4-chloro-5-oxopentanoic acid
CID 82124810
4-[2-(4-bromophenoxy)ethoxy]benzoic acid
CID 20984535
2,2,2-tribromo-1-(4-bromophenyl)ethanone
CID 13089840
2-[(4-bromophenyl)methyl]-4,4,4-trifluorobutanoic acid
CID 79418227
1-(4-bromophenyl)-4,4,4-trifluoro-3-(trifluoromethyl)butan-2-one
CID 103311369
2,2,2-trifluoro-1-phenyl-N-[(1R)-1-phenylethyl]ethanimine
CID 11323391
4-bromo-N-(2,2-dichloroethylidene)benzamide
CID 175564438

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[1-(4-bromophenyl)-2,2,2-trifluoroethylidene]amino]-4,4-dichlorobutanoic acid?
The IUPAC name of (2S)-2-[[1-(4-bromophenyl)-2,2,2-trifluoroethylidene]amino]-4,4-dichlorobutanoic acid (CID 59603043) is (2S)-2-[[1-(4-bromophenyl)-2,2,2-trifluoroethylidene]amino]-4,4-dichlorobutanoic acid.
What is the SMILES notation for (2S)-2-[[1-(4-bromophenyl)-2,2,2-trifluoroethylidene]amino]-4,4-dichlorobutanoic acid?
The canonical SMILES for (2S)-2-[[1-(4-bromophenyl)-2,2,2-trifluoroethylidene]amino]-4,4-dichlorobutanoic acid is O=C(O)[C@H](CC(Cl)Cl)/N=C(\c1ccc(Br)cc1)C(F)(F)F.
What is the InChIKey of (2S)-2-[[1-(4-bromophenyl)-2,2,2-trifluoroethylidene]amino]-4,4-dichlorobutanoic acid?
The InChIKey is OCSODWNBORACBF-IQWKJTCMSA-N. The full InChI is InChI=1S/C12H9BrCl2F3NO2/c13-7-3-1-6(2-4-7)10(12(16,17)18)19-8(11(20)21)5-9(14)15/h1-4,8-9H,5H2,(H,20,21)/b19-10+/t8-/m0/s1.
What are the key properties of (2S)-2-[[1-(4-bromophenyl)-2,2,2-trifluoroethylidene]amino]-4,4-dichlorobutanoic acid?
(2S)-2-[[1-(4-bromophenyl)-2,2,2-trifluoroethylidene]amino]-4,4-dichlorobutanoic acid has a molecular weight of 407.01 g/mol, XLogP of 4.45, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[1-(4-bromophenyl)-2,2,2-trifluoroethylidene]amino]-4,4-dichlorobutanoic acid is sourced from PubChem (CID 59603043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).