(3R)-4-[4-amino-3-bromo-5-(1,1-difluoroethyl)phenyl]-3-methylbutan-2-one

C13H16BrF2NO — CID 149134228

IUPAC(3R)-4-[4-amino-3-bromo-5-(1,1-difluoroethyl)phenyl]-3-methylbutan-2-one
SMILESCC(=O)[C@H](C)Cc1cc(Br)c(N)c(C(C)(F)F)c1
InChIInChI=1S/C13H16BrF2NO/c1-7(8(2)18)4-9-5-10(13(3,15)16)12(17)11(14)6-9/h5-7H,4,17H2,1-3H3/t7-/m1/s1
InChIKeyRDTFHQHGALQJEN-SSDOTTSWSA-N
MW320.18 g/mol
LogP3.91
Rot. Bonds4

About (3R)-4-[4-amino-3-bromo-5-(1,1-difluoroethyl)phenyl]-3-methylbutan-2-one

(3R)-4-[4-amino-3-bromo-5-(1,1-difluoroethyl)phenyl]-3-methylbutan-2-one (PubChem CID 149134228) has the molecular formula C13H16BrF2NO and a molecular weight of 320.18 g/mol. Its IUPAC name is (3R)-4-[4-amino-3-bromo-5-(1,1-difluoroethyl)phenyl]-3-methylbutan-2-one.

Molecular Properties

Compound Name(3R)-4-[4-amino-3-bromo-5-(1,1-difluoroethyl)phenyl]-3-methylbutan-2-one
PubChem CID149134228
Molecular FormulaC13H16BrF2NO
Molecular Weight320.18 g/mol
Exact Mass319.04
IUPAC Name(3R)-4-[4-amino-3-bromo-5-(1,1-difluoroethyl)phenyl]-3-methylbutan-2-one
SMILESCC(=O)[C@H](C)Cc1cc(Br)c(N)c(C(C)(F)F)c1
InChIInChI=1S/C13H16BrF2NO/c1-7(8(2)18)4-9-5-10(13(3,15)16)12(17)11(14)6-9/h5-7H,4,17H2,1-3H3/t7-/m1/s1
InChIKeyRDTFHQHGALQJEN-SSDOTTSWSA-N
XLogP3.91
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.18
LogP ≤ 53.91
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-(1,1-difluoroethyl)phenyl]-3-methylbutan-2-one?
The IUPAC name of (3R)-4-[4-amino-3-bromo-5-(1,1-difluoroethyl)phenyl]-3-methylbutan-2-one (CID 149134228) is (3R)-4-[4-amino-3-bromo-5-(1,1-difluoroethyl)phenyl]-3-methylbutan-2-one.
What is the SMILES notation for (3R)-4-[4-amino-3-bromo-5-(1,1-difluoroethyl)phenyl]-3-methylbutan-2-one?
The canonical SMILES for (3R)-4-[4-amino-3-bromo-5-(1,1-difluoroethyl)phenyl]-3-methylbutan-2-one is CC(=O)[C@H](C)Cc1cc(Br)c(N)c(C(C)(F)F)c1.
What is the InChIKey of (3R)-4-[4-amino-3-bromo-5-(1,1-difluoroethyl)phenyl]-3-methylbutan-2-one?
The InChIKey is RDTFHQHGALQJEN-SSDOTTSWSA-N. The full InChI is InChI=1S/C13H16BrF2NO/c1-7(8(2)18)4-9-5-10(13(3,15)16)12(17)11(14)6-9/h5-7H,4,17H2,1-3H3/t7-/m1/s1.
What are the key properties of (3R)-4-[4-amino-3-bromo-5-(1,1-difluoroethyl)phenyl]-3-methylbutan-2-one?
(3R)-4-[4-amino-3-bromo-5-(1,1-difluoroethyl)phenyl]-3-methylbutan-2-one has a molecular weight of 320.18 g/mol, XLogP of 3.91, 4 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-(1,1-difluoroethyl)phenyl]-3-methylbutan-2-one is sourced from PubChem (CID 149134228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).