(5R)-5-[1-bromo-2-(trifluoromethoxy)propan-2-yl]-2-methylcyclohex-2-en-1-one

C11H14BrF3O2 — CID 123131861

IUPAC(5R)-5-[1-bromo-2-(trifluoromethoxy)propan-2-yl]-2-methylcyclohex-2-en-1-one
SMILESCC1=CC[C@@H](C(C)(CBr)OC(F)(F)F)CC1=O
InChIInChI=1S/C11H14BrF3O2/c1-7-3-4-8(5-9(7)16)10(2,6-12)17-11(13,14)15/h3,8H,4-6H2,1-2H3/t8-,10?/m1/s1
InChIKeyFJTJCOZIIXEKFY-HNHGDDPOSA-N
MW315.13 g/mol
LogP3.60
Rot. Bonds3

About (5R)-5-[1-bromo-2-(trifluoromethoxy)propan-2-yl]-2-methylcyclohex-2-en-1-one

(5R)-5-[1-bromo-2-(trifluoromethoxy)propan-2-yl]-2-methylcyclohex-2-en-1-one (PubChem CID 123131861) has the molecular formula C11H14BrF3O2 and a molecular weight of 315.13 g/mol. Its IUPAC name is (5R)-5-[1-bromo-2-(trifluoromethoxy)propan-2-yl]-2-methylcyclohex-2-en-1-one.

Molecular Properties

Compound Name(5R)-5-[1-bromo-2-(trifluoromethoxy)propan-2-yl]-2-methylcyclohex-2-en-1-one
PubChem CID123131861
Molecular FormulaC11H14BrF3O2
Molecular Weight315.13 g/mol
Exact Mass314.01
IUPAC Name(5R)-5-[1-bromo-2-(trifluoromethoxy)propan-2-yl]-2-methylcyclohex-2-en-1-one
SMILESCC1=CC[C@@H](C(C)(CBr)OC(F)(F)F)CC1=O
InChIInChI=1S/C11H14BrF3O2/c1-7-3-4-8(5-9(7)16)10(2,6-12)17-11(13,14)15/h3,8H,4-6H2,1-2H3/t8-,10?/m1/s1
InChIKeyFJTJCOZIIXEKFY-HNHGDDPOSA-N
XLogP3.60
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.13
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (5R)-5-[1-bromo-2-(trifluoromethoxy)propan-2-yl]-2-methylcyclohex-2-en-1-one?
The IUPAC name of (5R)-5-[1-bromo-2-(trifluoromethoxy)propan-2-yl]-2-methylcyclohex-2-en-1-one (CID 123131861) is (5R)-5-[1-bromo-2-(trifluoromethoxy)propan-2-yl]-2-methylcyclohex-2-en-1-one.
What is the SMILES notation for (5R)-5-[1-bromo-2-(trifluoromethoxy)propan-2-yl]-2-methylcyclohex-2-en-1-one?
The canonical SMILES for (5R)-5-[1-bromo-2-(trifluoromethoxy)propan-2-yl]-2-methylcyclohex-2-en-1-one is CC1=CC[C@@H](C(C)(CBr)OC(F)(F)F)CC1=O.
What is the InChIKey of (5R)-5-[1-bromo-2-(trifluoromethoxy)propan-2-yl]-2-methylcyclohex-2-en-1-one?
The InChIKey is FJTJCOZIIXEKFY-HNHGDDPOSA-N. The full InChI is InChI=1S/C11H14BrF3O2/c1-7-3-4-8(5-9(7)16)10(2,6-12)17-11(13,14)15/h3,8H,4-6H2,1-2H3/t8-,10?/m1/s1.
What are the key properties of (5R)-5-[1-bromo-2-(trifluoromethoxy)propan-2-yl]-2-methylcyclohex-2-en-1-one?
(5R)-5-[1-bromo-2-(trifluoromethoxy)propan-2-yl]-2-methylcyclohex-2-en-1-one has a molecular weight of 315.13 g/mol, XLogP of 3.60, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-5-[1-bromo-2-(trifluoromethoxy)propan-2-yl]-2-methylcyclohex-2-en-1-one is sourced from PubChem (CID 123131861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).