1,1,1-trifluoro-4-(4-propoxycyclohex-3-en-1-yl)butan-2-one

C13H19F3O2 — CID 162598729

IUPAC1,1,1-trifluoro-4-(4-propoxycyclohex-3-en-1-yl)butan-2-one
SMILESCCCOC1=CCC(CCC(=O)C(F)(F)F)CC1
InChIInChI=1S/C13H19F3O2/c1-2-9-18-11-6-3-10(4-7-11)5-8-12(17)13(14,15)16/h6,10H,2-5,7-9H2,1H3
InChIKeyOSYIEZXXYAEWMD-UHFFFAOYSA-N
MW264.29 g/mol
LogP4.01
Rot. Bonds6

About 1,1,1-trifluoro-4-(4-propoxycyclohex-3-en-1-yl)butan-2-one

1,1,1-trifluoro-4-(4-propoxycyclohex-3-en-1-yl)butan-2-one (PubChem CID 162598729) has the molecular formula C13H19F3O2 and a molecular weight of 264.29 g/mol. Its IUPAC name is 1,1,1-trifluoro-4-(4-propoxycyclohex-3-en-1-yl)butan-2-one.

Molecular Properties

Compound Name1,1,1-trifluoro-4-(4-propoxycyclohex-3-en-1-yl)butan-2-one
PubChem CID162598729
Molecular FormulaC13H19F3O2
Molecular Weight264.29 g/mol
Exact Mass264.13
IUPAC Name1,1,1-trifluoro-4-(4-propoxycyclohex-3-en-1-yl)butan-2-one
SMILESCCCOC1=CCC(CCC(=O)C(F)(F)F)CC1
InChIInChI=1S/C13H19F3O2/c1-2-9-18-11-6-3-10(4-7-11)5-8-12(17)13(14,15)16/h6,10H,2-5,7-9H2,1H3
InChIKeyOSYIEZXXYAEWMD-UHFFFAOYSA-N
XLogP4.01
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.29
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1,1,1-trifluoro-4-(4-propoxycyclohex-3-en-1-yl)butan-2-one?
The IUPAC name of 1,1,1-trifluoro-4-(4-propoxycyclohex-3-en-1-yl)butan-2-one (CID 162598729) is 1,1,1-trifluoro-4-(4-propoxycyclohex-3-en-1-yl)butan-2-one.
What is the SMILES notation for 1,1,1-trifluoro-4-(4-propoxycyclohex-3-en-1-yl)butan-2-one?
The canonical SMILES for 1,1,1-trifluoro-4-(4-propoxycyclohex-3-en-1-yl)butan-2-one is CCCOC1=CCC(CCC(=O)C(F)(F)F)CC1.
What is the InChIKey of 1,1,1-trifluoro-4-(4-propoxycyclohex-3-en-1-yl)butan-2-one?
The InChIKey is OSYIEZXXYAEWMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19F3O2/c1-2-9-18-11-6-3-10(4-7-11)5-8-12(17)13(14,15)16/h6,10H,2-5,7-9H2,1H3.
What are the key properties of 1,1,1-trifluoro-4-(4-propoxycyclohex-3-en-1-yl)butan-2-one?
1,1,1-trifluoro-4-(4-propoxycyclohex-3-en-1-yl)butan-2-one has a molecular weight of 264.29 g/mol, XLogP of 4.01, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trifluoro-4-(4-propoxycyclohex-3-en-1-yl)butan-2-one is sourced from PubChem (CID 162598729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).