2-amino-4,6-bis(trifluoromethyl)phenol;2-bromo-N-[2-hydroxy-3,5-bis(trifluoromethyl)phenyl]-3-methylbutanamide

C21H17BrF12N2O3 — CID 162248209

IUPAC2-amino-4,6-bis(trifluoromethyl)phenol;2-bromo-N-[2-hydroxy-3,5-bis(trifluoromethyl)phenyl]-3-methylbutanamide
SMILESCC(C)C(Br)C(=O)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1O.Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1O
InChIInChI=1S/C13H12BrF6NO2.C8H5F6NO/c1-5(2)9(14)11(23)21-8-4-6(12(15,16)17)3-7(10(8)22)13(18,19)20;9-7(10,11)3-1-4(8(12,13)14)6(16)5(15)2-3/h3-5,9,22H,1-2H3,(H,21,23);1-2,16H,15H2
InChIKeyZXQANUSHYFIRRS-UHFFFAOYSA-N
MW653.26 g/mol
LogP7.80
Rot. Bonds3

About 2-amino-4,6-bis(trifluoromethyl)phenol;2-bromo-N-[2-hydroxy-3,5-bis(trifluoromethyl)phenyl]-3-methylbutanamide

2-amino-4,6-bis(trifluoromethyl)phenol;2-bromo-N-[2-hydroxy-3,5-bis(trifluoromethyl)phenyl]-3-methylbutanamide (PubChem CID 162248209) has the molecular formula C21H17BrF12N2O3 and a molecular weight of 653.26 g/mol. Its IUPAC name is 2-amino-4,6-bis(trifluoromethyl)phenol;2-bromo-N-[2-hydroxy-3,5-bis(trifluoromethyl)phenyl]-3-methylbutanamide.

Molecular Properties

Compound Name2-amino-4,6-bis(trifluoromethyl)phenol;2-bromo-N-[2-hydroxy-3,5-bis(trifluoromethyl)phenyl]-3-methylbutanamide
PubChem CID162248209
Molecular FormulaC21H17BrF12N2O3
Molecular Weight653.26 g/mol
Exact Mass652.02
IUPAC Name2-amino-4,6-bis(trifluoromethyl)phenol;2-bromo-N-[2-hydroxy-3,5-bis(trifluoromethyl)phenyl]-3-methylbutanamide
SMILESCC(C)C(Br)C(=O)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1O.Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1O
InChIInChI=1S/C13H12BrF6NO2.C8H5F6NO/c1-5(2)9(14)11(23)21-8-4-6(12(15,16)17)3-7(10(8)22)13(18,19)20;9-7(10,11)3-1-4(8(12,13)14)6(16)5(15)2-3/h3-5,9,22H,1-2H3,(H,21,23);1-2,16H,15H2
InChIKeyZXQANUSHYFIRRS-UHFFFAOYSA-N
XLogP7.80
TPSA95.58 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500653.26
LogP ≤ 57.80
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-amino-3-[2-hydroxy-3,5-bis(trifluoromethyl)phenyl]urea
CID 171837231
2-amino-N-[2-amino-5-(trifluoromethyl)phenyl]-3-methylbutanamide
CID 110481478
2-bromo-N-[4-chloro-3-(trifluoromethyl)phenyl]-3-methylbutanamide
CID 43245822
N-[2-amino-4-(trifluoromethyl)phenyl]-2-methylsulfinylpropanamide
CID 61288881
N-[2-bromo-3,5-bis(trifluoromethyl)phenyl]acetamide
CID 23275300
2-amino-4,6-bis(trifluoromethyl)benzoate
CID 86336027
(2S)-2-amino-N-[2-hydroxy-5-(trifluoromethyl)phenyl]propanamide
CID 81196961
2-amino-4-[3-amino-4-hydroxy-5-(trifluoromethyl)phenyl]-6-(trifluoromethyl)phenol
CID 22140341
methyl (E)-3-[2-amino-4,6-bis(trifluoromethyl)phenyl]prop-2-enoate
CID 86732489
2-amino-N-[2-fluoro-5-(trifluoromethyl)phenyl]-3-methylbutanamide
CID 63037220
(2R)-2-amino-N-[2-hydroxy-5-(trifluoromethyl)phenyl]-3,3-dimethylbutanamide
CID 103930266
N-[2-amino-5-(trifluoromethyl)phenyl]-2-ethylbutanamide
CID 110481380

Frequently Asked Questions

What is the IUPAC name of 2-amino-4,6-bis(trifluoromethyl)phenol;2-bromo-N-[2-hydroxy-3,5-bis(trifluoromethyl)phenyl]-3-methylbutanamide?
The IUPAC name of 2-amino-4,6-bis(trifluoromethyl)phenol;2-bromo-N-[2-hydroxy-3,5-bis(trifluoromethyl)phenyl]-3-methylbutanamide (CID 162248209) is 2-amino-4,6-bis(trifluoromethyl)phenol;2-bromo-N-[2-hydroxy-3,5-bis(trifluoromethyl)phenyl]-3-methylbutanamide.
What is the SMILES notation for 2-amino-4,6-bis(trifluoromethyl)phenol;2-bromo-N-[2-hydroxy-3,5-bis(trifluoromethyl)phenyl]-3-methylbutanamide?
The canonical SMILES for 2-amino-4,6-bis(trifluoromethyl)phenol;2-bromo-N-[2-hydroxy-3,5-bis(trifluoromethyl)phenyl]-3-methylbutanamide is CC(C)C(Br)C(=O)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1O.Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1O.
What is the InChIKey of 2-amino-4,6-bis(trifluoromethyl)phenol;2-bromo-N-[2-hydroxy-3,5-bis(trifluoromethyl)phenyl]-3-methylbutanamide?
The InChIKey is ZXQANUSHYFIRRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrF6NO2.C8H5F6NO/c1-5(2)9(14)11(23)21-8-4-6(12(15,16)17)3-7(10(8)22)13(18,19)20;9-7(10,11)3-1-4(8(12,13)14)6(16)5(15)2-3/h3-5,9,22H,1-2H3,(H,21,23);1-2,16H,15H2.
What are the key properties of 2-amino-4,6-bis(trifluoromethyl)phenol;2-bromo-N-[2-hydroxy-3,5-bis(trifluoromethyl)phenyl]-3-methylbutanamide?
2-amino-4,6-bis(trifluoromethyl)phenol;2-bromo-N-[2-hydroxy-3,5-bis(trifluoromethyl)phenyl]-3-methylbutanamide has a molecular weight of 653.26 g/mol, XLogP of 7.80, 3 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4,6-bis(trifluoromethyl)phenol;2-bromo-N-[2-hydroxy-3,5-bis(trifluoromethyl)phenyl]-3-methylbutanamide is sourced from PubChem (CID 162248209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).