1-[2-ethoxy-5-(trifluoromethyl)phenyl]-2-methylheptan-4-one

C17H23F3O2 — CID 83921192

IUPAC1-[2-ethoxy-5-(trifluoromethyl)phenyl]-2-methylheptan-4-one
SMILESCCCC(=O)CC(C)Cc1cc(C(F)(F)F)ccc1OCC
InChIInChI=1S/C17H23F3O2/c1-4-6-15(21)10-12(3)9-13-11-14(17(18,19)20)7-8-16(13)22-5-2/h7-8,11-12H,4-6,9-10H2,1-3H3
InChIKeyAZAAUXHNNNHXGL-UHFFFAOYSA-N
MW316.36 g/mol
LogP5.04
Rot. Bonds8

About 1-[2-ethoxy-5-(trifluoromethyl)phenyl]-2-methylheptan-4-one

1-[2-ethoxy-5-(trifluoromethyl)phenyl]-2-methylheptan-4-one (PubChem CID 83921192) has the molecular formula C17H23F3O2 and a molecular weight of 316.36 g/mol. Its IUPAC name is 1-[2-ethoxy-5-(trifluoromethyl)phenyl]-2-methylheptan-4-one.

Molecular Properties

Compound Name1-[2-ethoxy-5-(trifluoromethyl)phenyl]-2-methylheptan-4-one
PubChem CID83921192
Molecular FormulaC17H23F3O2
Molecular Weight316.36 g/mol
Exact Mass316.17
IUPAC Name1-[2-ethoxy-5-(trifluoromethyl)phenyl]-2-methylheptan-4-one
SMILESCCCC(=O)CC(C)Cc1cc(C(F)(F)F)ccc1OCC
InChIInChI=1S/C17H23F3O2/c1-4-6-15(21)10-12(3)9-13-11-14(17(18,19)20)7-8-16(13)22-5-2/h7-8,11-12H,4-6,9-10H2,1-3H3
InChIKeyAZAAUXHNNNHXGL-UHFFFAOYSA-N
XLogP5.04
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500316.36
LogP ≤ 55.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-(5-tert-butyl-2-propoxyphenyl)-2-methylheptan-4-one
CID 83935602
1-(2-ethoxy-5-ethylphenyl)-2-methylheptan-4-one
CID 83942574
2-[2-ethoxy-5-(trifluoromethyl)phenyl]acetic acid
CID 82262840
1-bromo-3-[2-ethoxy-5-(trifluoromethyl)phenyl]propan-2-one
CID 134616279
methyl 2-[2-ethoxy-5-(trifluoromethyl)phenyl]acetate
CID 82646434
1-(5-bromo-2-methoxyphenyl)-2-methylheptan-4-one
CID 83933770
4-[2-ethoxy-5-(trifluoromethyl)phenyl]butane-1,2-diol
CID 83921247
1-[2-ethoxy-5-(trifluoromethyl)phenyl]-3-propan-2-ylurea
CID 60586531
6-[2-ethoxy-5-(trifluoromethyl)phenyl]-2-methylhexan-3-amine
CID 83921161
1-(5-tert-butyl-2-ethoxyphenyl)propan-2-amine;hydrochloride
CID 170893780
1-[2-ethoxy-5-(trifluoromethyl)phenyl]propan-1-ol
CID 82262869
2-but-3-enyl-1-ethoxy-4-(trifluoromethyl)benzene
CID 83921215

Frequently Asked Questions

What is the IUPAC name of 1-[2-ethoxy-5-(trifluoromethyl)phenyl]-2-methylheptan-4-one?
The IUPAC name of 1-[2-ethoxy-5-(trifluoromethyl)phenyl]-2-methylheptan-4-one (CID 83921192) is 1-[2-ethoxy-5-(trifluoromethyl)phenyl]-2-methylheptan-4-one.
What is the SMILES notation for 1-[2-ethoxy-5-(trifluoromethyl)phenyl]-2-methylheptan-4-one?
The canonical SMILES for 1-[2-ethoxy-5-(trifluoromethyl)phenyl]-2-methylheptan-4-one is CCCC(=O)CC(C)Cc1cc(C(F)(F)F)ccc1OCC.
What is the InChIKey of 1-[2-ethoxy-5-(trifluoromethyl)phenyl]-2-methylheptan-4-one?
The InChIKey is AZAAUXHNNNHXGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23F3O2/c1-4-6-15(21)10-12(3)9-13-11-14(17(18,19)20)7-8-16(13)22-5-2/h7-8,11-12H,4-6,9-10H2,1-3H3.
What are the key properties of 1-[2-ethoxy-5-(trifluoromethyl)phenyl]-2-methylheptan-4-one?
1-[2-ethoxy-5-(trifluoromethyl)phenyl]-2-methylheptan-4-one has a molecular weight of 316.36 g/mol, XLogP of 5.04, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-ethoxy-5-(trifluoromethyl)phenyl]-2-methylheptan-4-one is sourced from PubChem (CID 83921192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).