1-[4-(trifluoromethyl)phenyl]heptan-4-one

C14H17F3O — CID 64522928

IUPAC1-[4-(trifluoromethyl)phenyl]heptan-4-one
SMILESCCCC(=O)CCCc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C14H17F3O/c1-2-4-13(18)6-3-5-11-7-9-12(10-8-11)14(15,16)17/h7-10H,2-6H2,1H3
InChIKeyAIZIGMYYTHLBJU-UHFFFAOYSA-N
MW258.28 g/mol
LogP4.40
Rot. Bonds6

About 1-[4-(trifluoromethyl)phenyl]heptan-4-one

1-[4-(trifluoromethyl)phenyl]heptan-4-one (PubChem CID 64522928) has the molecular formula C14H17F3O and a molecular weight of 258.28 g/mol. Its IUPAC name is 1-[4-(trifluoromethyl)phenyl]heptan-4-one.

Molecular Properties

Compound Name1-[4-(trifluoromethyl)phenyl]heptan-4-one
PubChem CID64522928
Molecular FormulaC14H17F3O
Molecular Weight258.28 g/mol
Exact Mass258.12
IUPAC Name1-[4-(trifluoromethyl)phenyl]heptan-4-one
SMILESCCCC(=O)CCCc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C14H17F3O/c1-2-4-13(18)6-3-5-11-7-9-12(10-8-11)14(15,16)17/h7-10H,2-6H2,1H3
InChIKeyAIZIGMYYTHLBJU-UHFFFAOYSA-N
XLogP4.40
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.28
LogP ≤ 54.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

1-(4-butylphenyl)heptan-4-one
CID 83921783
4-[4-(trifluoromethyl)phenyl]butanoyl chloride
CID 165349049
1-tetradecyl-4-(trifluoromethyl)benzene
CID 15527477
5-[4-(trifluoromethyl)phenyl]pentanamide
CID 162568096
6-[4-(trifluoromethyl)phenyl]hexanamide
CID 66848410
1-(4-propoxyphenyl)heptan-4-one
CID 83932327
ethyl 6-[4-(trifluoromethyl)phenyl]hexanoate
CID 11737774
1-(trifluoromethyl)-4-(4-undecylphenyl)benzene
CID 19095048
2-methyl-5-[4-(trifluoromethyl)phenyl]pentan-2-ol
CID 46209743
1-(3-pentoxypropyl)-4-(trifluoromethyl)benzene
CID 91401204
3-methyl-5,5-dipropyl-4-[4-[4-(trifluoromethyl)phenyl]butanoyl]furan-2-one
CID 70812750
1-(4-chloro-3-methylphenyl)heptan-4-one
CID 83937386

Frequently Asked Questions

What is the IUPAC name of 1-[4-(trifluoromethyl)phenyl]heptan-4-one?
The IUPAC name of 1-[4-(trifluoromethyl)phenyl]heptan-4-one (CID 64522928) is 1-[4-(trifluoromethyl)phenyl]heptan-4-one.
What is the SMILES notation for 1-[4-(trifluoromethyl)phenyl]heptan-4-one?
The canonical SMILES for 1-[4-(trifluoromethyl)phenyl]heptan-4-one is CCCC(=O)CCCc1ccc(C(F)(F)F)cc1.
What is the InChIKey of 1-[4-(trifluoromethyl)phenyl]heptan-4-one?
The InChIKey is AIZIGMYYTHLBJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17F3O/c1-2-4-13(18)6-3-5-11-7-9-12(10-8-11)14(15,16)17/h7-10H,2-6H2,1H3.
What are the key properties of 1-[4-(trifluoromethyl)phenyl]heptan-4-one?
1-[4-(trifluoromethyl)phenyl]heptan-4-one has a molecular weight of 258.28 g/mol, XLogP of 4.40, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(trifluoromethyl)phenyl]heptan-4-one is sourced from PubChem (CID 64522928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).