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

C14H17BrF3NO — CID 148657589

IUPAC(3R)-3-[[4-amino-3-bromo-5-(trifluoromethyl)phenyl]methyl]hexan-2-one
SMILESCCCC(Cc1cc(Br)c(N)c(C(F)(F)F)c1)C(C)=O
InChIInChI=1S/C14H17BrF3NO/c1-3-4-10(8(2)20)5-9-6-11(14(16,17)18)13(19)12(15)7-9/h6-7,10H,3-5,19H2,1-2H3
InChIKeyNNDPXPTZJUKRFH-UHFFFAOYSA-N
MW352.19 g/mol
LogP4.60
Rot. Bonds5

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

(3R)-3-[[4-amino-3-bromo-5-(trifluoromethyl)phenyl]methyl]hexan-2-one (PubChem CID 148657589) has the molecular formula C14H17BrF3NO and a molecular weight of 352.19 g/mol. Its IUPAC name is (3R)-3-[[4-amino-3-bromo-5-(trifluoromethyl)phenyl]methyl]hexan-2-one.

Molecular Properties

Compound Name(3R)-3-[[4-amino-3-bromo-5-(trifluoromethyl)phenyl]methyl]hexan-2-one
PubChem CID148657589
Molecular FormulaC14H17BrF3NO
Molecular Weight352.19 g/mol
Exact Mass351.04
IUPAC Name(3R)-3-[[4-amino-3-bromo-5-(trifluoromethyl)phenyl]methyl]hexan-2-one
SMILESCCCC(Cc1cc(Br)c(N)c(C(F)(F)F)c1)C(C)=O
InChIInChI=1S/C14H17BrF3NO/c1-3-4-10(8(2)20)5-9-6-11(14(16,17)18)13(19)12(15)7-9/h6-7,10H,3-5,19H2,1-2H3
InChIKeyNNDPXPTZJUKRFH-UHFFFAOYSA-N
XLogP4.60
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.19
LogP ≤ 54.60
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)-3-[[4-amino-3-bromo-5-(trifluoromethyl)phenyl]methyl]hexan-2-one?
The IUPAC name of (3R)-3-[[4-amino-3-bromo-5-(trifluoromethyl)phenyl]methyl]hexan-2-one (CID 148657589) is (3R)-3-[[4-amino-3-bromo-5-(trifluoromethyl)phenyl]methyl]hexan-2-one.
What is the SMILES notation for (3R)-3-[[4-amino-3-bromo-5-(trifluoromethyl)phenyl]methyl]hexan-2-one?
The canonical SMILES for (3R)-3-[[4-amino-3-bromo-5-(trifluoromethyl)phenyl]methyl]hexan-2-one is CCCC(Cc1cc(Br)c(N)c(C(F)(F)F)c1)C(C)=O.
What is the InChIKey of (3R)-3-[[4-amino-3-bromo-5-(trifluoromethyl)phenyl]methyl]hexan-2-one?
The InChIKey is NNDPXPTZJUKRFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrF3NO/c1-3-4-10(8(2)20)5-9-6-11(14(16,17)18)13(19)12(15)7-9/h6-7,10H,3-5,19H2,1-2H3.
What are the key properties of (3R)-3-[[4-amino-3-bromo-5-(trifluoromethyl)phenyl]methyl]hexan-2-one?
(3R)-3-[[4-amino-3-bromo-5-(trifluoromethyl)phenyl]methyl]hexan-2-one has a molecular weight of 352.19 g/mol, XLogP of 4.60, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[[4-amino-3-bromo-5-(trifluoromethyl)phenyl]methyl]hexan-2-one is sourced from PubChem (CID 148657589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).