3-methyl-1-[4-[4-propan-2-yl-3-(trifluoromethyl)phenoxy]butoxy]butan-2-one

C19H27F3O3 — CID 167366044

IUPAC3-methyl-1-[4-[4-propan-2-yl-3-(trifluoromethyl)phenoxy]butoxy]butan-2-one
SMILESCC(C)C(=O)COCCCCOc1ccc(C(C)C)c(C(F)(F)F)c1
InChIInChI=1S/C19H27F3O3/c1-13(2)16-8-7-15(11-17(16)19(20,21)22)25-10-6-5-9-24-12-18(23)14(3)4/h7-8,11,13-14H,5-6,9-10,12H2,1-4H3
InChIKeyXOUSBRBENITWHL-UHFFFAOYSA-N
MW360.42 g/mol
LogP5.23
Rot. Bonds10

About 3-methyl-1-[4-[4-propan-2-yl-3-(trifluoromethyl)phenoxy]butoxy]butan-2-one

3-methyl-1-[4-[4-propan-2-yl-3-(trifluoromethyl)phenoxy]butoxy]butan-2-one (PubChem CID 167366044) has the molecular formula C19H27F3O3 and a molecular weight of 360.42 g/mol. Its IUPAC name is 3-methyl-1-[4-[4-propan-2-yl-3-(trifluoromethyl)phenoxy]butoxy]butan-2-one.

Molecular Properties

Compound Name3-methyl-1-[4-[4-propan-2-yl-3-(trifluoromethyl)phenoxy]butoxy]butan-2-one
PubChem CID167366044
Molecular FormulaC19H27F3O3
Molecular Weight360.42 g/mol
Exact Mass360.19
IUPAC Name3-methyl-1-[4-[4-propan-2-yl-3-(trifluoromethyl)phenoxy]butoxy]butan-2-one
SMILESCC(C)C(=O)COCCCCOc1ccc(C(C)C)c(C(F)(F)F)c1
InChIInChI=1S/C19H27F3O3/c1-13(2)16-8-7-15(11-17(16)19(20,21)22)25-10-6-5-9-24-12-18(23)14(3)4/h7-8,11,13-14H,5-6,9-10,12H2,1-4H3
InChIKeyXOUSBRBENITWHL-UHFFFAOYSA-N
XLogP5.23
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500360.42
LogP ≤ 55.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-methyl-1-[2-[2-[4-[4-(methylamino)phenoxy]butoxy]ethoxy]ethoxy]butan-2-one
CID 135216960
4-methoxy-1-propan-2-yl-2-(trifluoromethyl)benzene
CID 20755055
3-methyl-1-[4-[3-[4-(1-sulfanylethylamino)phenoxy]propoxy]butoxy]butan-2-one
CID 135216857
2-[4-propan-2-yl-3-(trifluoromethyl)phenyl]acetic acid
CID 69474334
1-[3-[3-[4-(ethylamino)phenoxy]propoxy]propoxy]-3-methylbutan-2-one
CID 146179375
3-methyl-1-[3-[3-[4-(1-sulfanylethylamino)phenoxy]propoxy]propoxy]butan-2-one
CID 135174884
3-methyl-1-[3-[2-[3-(propan-2-ylamino)phenoxy]ethoxy]propoxy]butan-2-one
CID 126654789
3-methyl-1-[2-[2-[2-[2-[4-(methylamino)phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]butan-2-one
CID 134493052
3-methyl-1-[2-[2-[4-(methylamino)phenoxy]ethoxy]ethoxy]butan-2-one
CID 126671917
3-(3-methyl-4-propan-2-ylphenoxy)propan-1-ol
CID 43509991
4-(2-methoxyethoxy)-2-(trifluoromethyl)benzoic acid
CID 62701897
4-(4-bromobutoxy)-1-fluoro-2-(trifluoromethyl)benzene
CID 102747039

Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-[4-[4-propan-2-yl-3-(trifluoromethyl)phenoxy]butoxy]butan-2-one?
The IUPAC name of 3-methyl-1-[4-[4-propan-2-yl-3-(trifluoromethyl)phenoxy]butoxy]butan-2-one (CID 167366044) is 3-methyl-1-[4-[4-propan-2-yl-3-(trifluoromethyl)phenoxy]butoxy]butan-2-one.
What is the SMILES notation for 3-methyl-1-[4-[4-propan-2-yl-3-(trifluoromethyl)phenoxy]butoxy]butan-2-one?
The canonical SMILES for 3-methyl-1-[4-[4-propan-2-yl-3-(trifluoromethyl)phenoxy]butoxy]butan-2-one is CC(C)C(=O)COCCCCOc1ccc(C(C)C)c(C(F)(F)F)c1.
What is the InChIKey of 3-methyl-1-[4-[4-propan-2-yl-3-(trifluoromethyl)phenoxy]butoxy]butan-2-one?
The InChIKey is XOUSBRBENITWHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27F3O3/c1-13(2)16-8-7-15(11-17(16)19(20,21)22)25-10-6-5-9-24-12-18(23)14(3)4/h7-8,11,13-14H,5-6,9-10,12H2,1-4H3.
What are the key properties of 3-methyl-1-[4-[4-propan-2-yl-3-(trifluoromethyl)phenoxy]butoxy]butan-2-one?
3-methyl-1-[4-[4-propan-2-yl-3-(trifluoromethyl)phenoxy]butoxy]butan-2-one has a molecular weight of 360.42 g/mol, XLogP of 5.23, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-[4-[4-propan-2-yl-3-(trifluoromethyl)phenoxy]butoxy]butan-2-one is sourced from PubChem (CID 167366044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).