1,1,1-trifluoro-7-(4-methylphenoxy)heptan-2-one

C14H17F3O2 — CID 58149715

IUPAC1,1,1-trifluoro-7-(4-methylphenoxy)heptan-2-one
SMILESCc1ccc(OCCCCCC(=O)C(F)(F)F)cc1
InChIInChI=1S/C14H17F3O2/c1-11-6-8-12(9-7-11)19-10-4-2-3-5-13(18)14(15,16)17/h6-9H,2-5,10H2,1H3
InChIKeyIBMVKVSFICGCFV-UHFFFAOYSA-N
MW274.28 g/mol
LogP4.07
Rot. Bonds7

About 1,1,1-trifluoro-7-(4-methylphenoxy)heptan-2-one

1,1,1-trifluoro-7-(4-methylphenoxy)heptan-2-one (PubChem CID 58149715) has the molecular formula C14H17F3O2 and a molecular weight of 274.28 g/mol. Its IUPAC name is 1,1,1-trifluoro-7-(4-methylphenoxy)heptan-2-one.

Molecular Properties

Compound Name1,1,1-trifluoro-7-(4-methylphenoxy)heptan-2-one
PubChem CID58149715
Molecular FormulaC14H17F3O2
Molecular Weight274.28 g/mol
Exact Mass274.12
IUPAC Name1,1,1-trifluoro-7-(4-methylphenoxy)heptan-2-one
SMILESCc1ccc(OCCCCCC(=O)C(F)(F)F)cc1
InChIInChI=1S/C14H17F3O2/c1-11-6-8-12(9-7-11)19-10-4-2-3-5-13(18)14(15,16)17/h6-9H,2-5,10H2,1H3
InChIKeyIBMVKVSFICGCFV-UHFFFAOYSA-N
XLogP4.07
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.28
LogP ≤ 54.07
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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Related Compounds

bis[6-[6-(4-methylphenoxy)hexoxy]-6-oxohexyl] butanedioate
CID 58027900
2-[2-(2-methoxyethoxy)ethoxy]ethyl 11-(4-methylphenoxy)undecanoate
CID 23522622
N-methyl-5-(4-methylphenoxy)pentanamide
CID 134582282
N-iodo-5-(4-methylphenoxy)pentanamide
CID 146332162
11-(4-methylphenoxy)undecan-1-ol
CID 67541960
ethane;4-(4-methylphenoxy)butanoic acid
CID 142364163
1,1,1-trifluoro-4-[4-(3-hydroxypropoxy)phenyl]butan-2-one
CID 22949849
4-[4-(4-methylphenyl)phenoxy]butanoic acid
CID 22680200
potassium 4-(4-methylphenoxy)butanoate
CID 19205465
1-(6-methoxyhexoxy)-4-methylbenzene
CID 71108625
methyl acetate;6-(4-methylphenoxy)hexan-1-ol
CID 144725610
8-(4-methylphenoxy)octyl 6-(2-methylprop-2-enoyloxy)hexanoate
CID 58019571

Frequently Asked Questions

What is the IUPAC name of 1,1,1-trifluoro-7-(4-methylphenoxy)heptan-2-one?
The IUPAC name of 1,1,1-trifluoro-7-(4-methylphenoxy)heptan-2-one (CID 58149715) is 1,1,1-trifluoro-7-(4-methylphenoxy)heptan-2-one.
What is the SMILES notation for 1,1,1-trifluoro-7-(4-methylphenoxy)heptan-2-one?
The canonical SMILES for 1,1,1-trifluoro-7-(4-methylphenoxy)heptan-2-one is Cc1ccc(OCCCCCC(=O)C(F)(F)F)cc1.
What is the InChIKey of 1,1,1-trifluoro-7-(4-methylphenoxy)heptan-2-one?
The InChIKey is IBMVKVSFICGCFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17F3O2/c1-11-6-8-12(9-7-11)19-10-4-2-3-5-13(18)14(15,16)17/h6-9H,2-5,10H2,1H3.
What are the key properties of 1,1,1-trifluoro-7-(4-methylphenoxy)heptan-2-one?
1,1,1-trifluoro-7-(4-methylphenoxy)heptan-2-one has a molecular weight of 274.28 g/mol, XLogP of 4.07, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trifluoro-7-(4-methylphenoxy)heptan-2-one is sourced from PubChem (CID 58149715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).