4-methoxy-1-[4-(trifluoromethyl)cyclohexyl]butan-1-one

C12H19F3O2 — CID 105135557

IUPAC4-methoxy-1-[4-(trifluoromethyl)cyclohexyl]butan-1-one
SMILESCOCCCC(=O)C1CCC(C(F)(F)F)CC1
InChIInChI=1S/C12H19F3O2/c1-17-8-2-3-11(16)9-4-6-10(7-5-9)12(13,14)15/h9-10H,2-8H2,1H3
InChIKeyPGHWNXGWZJXADR-UHFFFAOYSA-N
MW252.28 g/mol
LogP3.35
Rot. Bonds5

About 4-methoxy-1-[4-(trifluoromethyl)cyclohexyl]butan-1-one

4-methoxy-1-[4-(trifluoromethyl)cyclohexyl]butan-1-one (PubChem CID 105135557) has the molecular formula C12H19F3O2 and a molecular weight of 252.28 g/mol. Its IUPAC name is 4-methoxy-1-[4-(trifluoromethyl)cyclohexyl]butan-1-one.

Molecular Properties

Compound Name4-methoxy-1-[4-(trifluoromethyl)cyclohexyl]butan-1-one
PubChem CID105135557
Molecular FormulaC12H19F3O2
Molecular Weight252.28 g/mol
Exact Mass252.13
IUPAC Name4-methoxy-1-[4-(trifluoromethyl)cyclohexyl]butan-1-one
SMILESCOCCCC(=O)C1CCC(C(F)(F)F)CC1
InChIInChI=1S/C12H19F3O2/c1-17-8-2-3-11(16)9-4-6-10(7-5-9)12(13,14)15/h9-10H,2-8H2,1H3
InChIKeyPGHWNXGWZJXADR-UHFFFAOYSA-N
XLogP3.35
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.28
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-methoxy-1-[4-(trifluoromethyl)cyclohexyl]butan-1-one?
The IUPAC name of 4-methoxy-1-[4-(trifluoromethyl)cyclohexyl]butan-1-one (CID 105135557) is 4-methoxy-1-[4-(trifluoromethyl)cyclohexyl]butan-1-one.
What is the SMILES notation for 4-methoxy-1-[4-(trifluoromethyl)cyclohexyl]butan-1-one?
The canonical SMILES for 4-methoxy-1-[4-(trifluoromethyl)cyclohexyl]butan-1-one is COCCCC(=O)C1CCC(C(F)(F)F)CC1.
What is the InChIKey of 4-methoxy-1-[4-(trifluoromethyl)cyclohexyl]butan-1-one?
The InChIKey is PGHWNXGWZJXADR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19F3O2/c1-17-8-2-3-11(16)9-4-6-10(7-5-9)12(13,14)15/h9-10H,2-8H2,1H3.
What are the key properties of 4-methoxy-1-[4-(trifluoromethyl)cyclohexyl]butan-1-one?
4-methoxy-1-[4-(trifluoromethyl)cyclohexyl]butan-1-one has a molecular weight of 252.28 g/mol, XLogP of 3.35, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-1-[4-(trifluoromethyl)cyclohexyl]butan-1-one is sourced from PubChem (CID 105135557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).