(3R)-4-[4-amino-3-bromo-5-(trifluoromethyl)phenyl]-3-methylbutan-2-one

C12H13BrF3NO — CID 153110695

IUPAC(3R)-4-[4-amino-3-bromo-5-(trifluoromethyl)phenyl]-3-methylbutan-2-one
SMILESCC(=O)[C@H](C)Cc1cc(Br)c(N)c(C(F)(F)F)c1
InChIInChI=1S/C12H13BrF3NO/c1-6(7(2)18)3-8-4-9(12(14,15)16)11(17)10(13)5-8/h4-6H,3,17H2,1-2H3/t6-/m1/s1
InChIKeyVSWDMARVWQCHTA-ZCFIWIBFSA-N
MW324.14 g/mol
LogP3.82
Rot. Bonds3

About (3R)-4-[4-amino-3-bromo-5-(trifluoromethyl)phenyl]-3-methylbutan-2-one

(3R)-4-[4-amino-3-bromo-5-(trifluoromethyl)phenyl]-3-methylbutan-2-one (PubChem CID 153110695) has the molecular formula C12H13BrF3NO and a molecular weight of 324.14 g/mol. Its IUPAC name is (3R)-4-[4-amino-3-bromo-5-(trifluoromethyl)phenyl]-3-methylbutan-2-one.

Molecular Properties

Compound Name(3R)-4-[4-amino-3-bromo-5-(trifluoromethyl)phenyl]-3-methylbutan-2-one
PubChem CID153110695
Molecular FormulaC12H13BrF3NO
Molecular Weight324.14 g/mol
Exact Mass323.01
IUPAC Name(3R)-4-[4-amino-3-bromo-5-(trifluoromethyl)phenyl]-3-methylbutan-2-one
SMILESCC(=O)[C@H](C)Cc1cc(Br)c(N)c(C(F)(F)F)c1
InChIInChI=1S/C12H13BrF3NO/c1-6(7(2)18)3-8-4-9(12(14,15)16)11(17)10(13)5-8/h4-6H,3,17H2,1-2H3/t6-/m1/s1
InChIKeyVSWDMARVWQCHTA-ZCFIWIBFSA-N
XLogP3.82
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.14
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3R)-4-[4-amino-3-bromo-5-(trifluoromethyl)phenyl]-3-methylbutan-2-one?
The IUPAC name of (3R)-4-[4-amino-3-bromo-5-(trifluoromethyl)phenyl]-3-methylbutan-2-one (CID 153110695) is (3R)-4-[4-amino-3-bromo-5-(trifluoromethyl)phenyl]-3-methylbutan-2-one.
What is the SMILES notation for (3R)-4-[4-amino-3-bromo-5-(trifluoromethyl)phenyl]-3-methylbutan-2-one?
The canonical SMILES for (3R)-4-[4-amino-3-bromo-5-(trifluoromethyl)phenyl]-3-methylbutan-2-one is CC(=O)[C@H](C)Cc1cc(Br)c(N)c(C(F)(F)F)c1.
What is the InChIKey of (3R)-4-[4-amino-3-bromo-5-(trifluoromethyl)phenyl]-3-methylbutan-2-one?
The InChIKey is VSWDMARVWQCHTA-ZCFIWIBFSA-N. The full InChI is InChI=1S/C12H13BrF3NO/c1-6(7(2)18)3-8-4-9(12(14,15)16)11(17)10(13)5-8/h4-6H,3,17H2,1-2H3/t6-/m1/s1.
What are the key properties of (3R)-4-[4-amino-3-bromo-5-(trifluoromethyl)phenyl]-3-methylbutan-2-one?
(3R)-4-[4-amino-3-bromo-5-(trifluoromethyl)phenyl]-3-methylbutan-2-one has a molecular weight of 324.14 g/mol, XLogP of 3.82, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-4-[4-amino-3-bromo-5-(trifluoromethyl)phenyl]-3-methylbutan-2-one is sourced from PubChem (CID 153110695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).