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

C12H11BrCl2F3NO2 — CID 152601846

IUPAC2-[[(1S)-1-(4-bromophenyl)-2,2,2-trifluoroethyl]amino]-4,4-dichlorobutanoic acid
SMILESO=C(O)C(CC(Cl)Cl)N[C@@H](c1ccc(Br)cc1)C(F)(F)F
InChIInChI=1S/C12H11BrCl2F3NO2/c13-7-3-1-6(2-4-7)10(12(16,17)18)19-8(11(20)21)5-9(14)15/h1-4,8-10,19H,5H2,(H,20,21)/t8?,10-/m0/s1
InChIKeyYXRURMWUBGVPQK-HTLJXXAVSA-N
MW409.03 g/mol
LogP4.29
Rot. Bonds6

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

2-[[(1S)-1-(4-bromophenyl)-2,2,2-trifluoroethyl]amino]-4,4-dichlorobutanoic acid (PubChem CID 152601846) has the molecular formula C12H11BrCl2F3NO2 and a molecular weight of 409.03 g/mol. Its IUPAC name is 2-[[(1S)-1-(4-bromophenyl)-2,2,2-trifluoroethyl]amino]-4,4-dichlorobutanoic acid.

Molecular Properties

Compound Name2-[[(1S)-1-(4-bromophenyl)-2,2,2-trifluoroethyl]amino]-4,4-dichlorobutanoic acid
PubChem CID152601846
Molecular FormulaC12H11BrCl2F3NO2
Molecular Weight409.03 g/mol
Exact Mass406.93
IUPAC Name2-[[(1S)-1-(4-bromophenyl)-2,2,2-trifluoroethyl]amino]-4,4-dichlorobutanoic acid
SMILESO=C(O)C(CC(Cl)Cl)N[C@@H](c1ccc(Br)cc1)C(F)(F)F
InChIInChI=1S/C12H11BrCl2F3NO2/c13-7-3-1-6(2-4-7)10(12(16,17)18)19-8(11(20)21)5-9(14)15/h1-4,8-10,19H,5H2,(H,20,21)/t8?,10-/m0/s1
InChIKeyYXRURMWUBGVPQK-HTLJXXAVSA-N
XLogP4.29
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.03
LogP ≤ 54.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-[[(1S)-1-(4-bromophenyl)-2,2,2-trifluoroethyl]amino]-4-fluoro-4-methylpentanoic acid
CID 57446948
4-methyl-2-[(2,2,2-trifluoro-1-phenylethyl)amino]pentanoic acid
CID 76540409
2-[[1-(4-bromophenyl)-2,2,2-trifluoroethyl]amino]-N,N',4-trimethylpentanehydrazide
CID 170695231
(2R)-2-[[(1S)-1-(4-bromophenyl)-2,2,2-trifluoroethyl]amino]-3-[(2,3-difluorophenyl)methylsulfanyl]propanoic acid
CID 87339525
2-[[(1S)-2,2,2-trifluoro-1-phenylethyl]amino]butanoic acid
CID 122592350
(2S)-3-phenyl-2-[[(1R)-2,2,2-trifluoro-1-phenylethyl]amino]propanoic acid
CID 58599733
(2S)-4-fluoro-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[4-(4-methylphenyl)phenyl]ethyl]amino]pentanoic acid
CID 118940444
(2S)-2-[[1-(4-bromophenyl)-2,2,2-trifluoroethylidene]amino]-4,4-dichlorobutanoic acid
CID 59603043
(2S)-3-(2-chlorophenyl)-2-[(2,2,2-trifluoro-1-phenylethyl)amino]propanoic acid
CID 68864758
(2S)-2-[[(1S)-1-[4-(3,4-difluorophenyl)phenyl]-2,2,2-trifluoroethyl]amino]pentanoic acid
CID 69139681
(2S,4S)-2-[[(1S)-1-(4-bromophenyl)-2,2,2-trifluoroethyl]amino]-N-(1-cyanocyclopropyl)-5,5,5-trifluoro-4-methylpentanamide
CID 87345222
1-(4-bromophenyl)-N-ethyl-2,2,2-trifluoroethanamine
CID 43488624

Frequently Asked Questions

What is the IUPAC name of 2-[[(1S)-1-(4-bromophenyl)-2,2,2-trifluoroethyl]amino]-4,4-dichlorobutanoic acid?
The IUPAC name of 2-[[(1S)-1-(4-bromophenyl)-2,2,2-trifluoroethyl]amino]-4,4-dichlorobutanoic acid (CID 152601846) is 2-[[(1S)-1-(4-bromophenyl)-2,2,2-trifluoroethyl]amino]-4,4-dichlorobutanoic acid.
What is the SMILES notation for 2-[[(1S)-1-(4-bromophenyl)-2,2,2-trifluoroethyl]amino]-4,4-dichlorobutanoic acid?
The canonical SMILES for 2-[[(1S)-1-(4-bromophenyl)-2,2,2-trifluoroethyl]amino]-4,4-dichlorobutanoic acid is O=C(O)C(CC(Cl)Cl)N[C@@H](c1ccc(Br)cc1)C(F)(F)F.
What is the InChIKey of 2-[[(1S)-1-(4-bromophenyl)-2,2,2-trifluoroethyl]amino]-4,4-dichlorobutanoic acid?
The InChIKey is YXRURMWUBGVPQK-HTLJXXAVSA-N. The full InChI is InChI=1S/C12H11BrCl2F3NO2/c13-7-3-1-6(2-4-7)10(12(16,17)18)19-8(11(20)21)5-9(14)15/h1-4,8-10,19H,5H2,(H,20,21)/t8?,10-/m0/s1.
What are the key properties of 2-[[(1S)-1-(4-bromophenyl)-2,2,2-trifluoroethyl]amino]-4,4-dichlorobutanoic acid?
2-[[(1S)-1-(4-bromophenyl)-2,2,2-trifluoroethyl]amino]-4,4-dichlorobutanoic acid has a molecular weight of 409.03 g/mol, XLogP of 4.29, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(1S)-1-(4-bromophenyl)-2,2,2-trifluoroethyl]amino]-4,4-dichlorobutanoic acid is sourced from PubChem (CID 152601846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).