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

C14H17F3O — CID 11459571

IUPAC1-[4-(trifluoromethyl)phenyl]heptan-1-one
SMILESCCCCCCC(=O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C14H17F3O/c1-2-3-4-5-6-13(18)11-7-9-12(10-8-11)14(15,16)17/h7-10H,2-6H2,1H3
InChIKeyOPROLCDNTIPILI-UHFFFAOYSA-N
MW258.28 g/mol
LogP4.86
Rot. Bonds6

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

1-[4-(trifluoromethyl)phenyl]heptan-1-one (PubChem CID 11459571) has the molecular formula C14H17F3O and a molecular weight of 258.28 g/mol. Its IUPAC name is 1-[4-(trifluoromethyl)phenyl]heptan-1-one.

Molecular Properties

Compound Name1-[4-(trifluoromethyl)phenyl]heptan-1-one
PubChem CID11459571
Molecular FormulaC14H17F3O
Molecular Weight258.28 g/mol
Exact Mass258.12
IUPAC Name1-[4-(trifluoromethyl)phenyl]heptan-1-one
SMILESCCCCCCC(=O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C14H17F3O/c1-2-3-4-5-6-13(18)11-7-9-12(10-8-11)14(15,16)17/h7-10H,2-6H2,1H3
InChIKeyOPROLCDNTIPILI-UHFFFAOYSA-N
XLogP4.86
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 ≤ 54.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-[4-[[4-[[4-(trifluoromethyl)phenyl]diazenyl]phenyl]diazenyl]phenyl]hexan-1-one
CID 129088557
1-(4-tert-butylphenyl)dodecan-1-one
CID 146005513
1-(4-tetradecanoylphenyl)tetradecan-1-one
CID 59518381
7-hydroxy-1-[4-(trifluoromethyl)phenyl]heptan-1-one
CID 66784650
ethyl 6-oxo-6-[4-(trifluoromethyl)phenyl]hexanoate
CID 24727520
methyl 6-oxo-6-[4-(trifluoromethyl)phenyl]hexanoate
CID 146008143
1-[4-(trifluoromethoxy)phenyl]nonan-1-one
CID 114966864
1-(4-hydroxyphenyl)nonan-1-one
CID 170171737
1-[4-[2,3,4,5,6-pentakis(4-dodecanoylphenyl)phenyl]phenyl]dodecan-1-one
CID 101036132
1-[4-[4-(4-hexanoylphenyl)phenyl]phenyl]hexan-1-one
CID 4202714
N-methyl-1-[4-(trifluoromethyl)phenyl]heptan-1-imine
CID 155275361
1-(4-chlorophenyl)octadecan-1-one
CID 3660100

Frequently Asked Questions

What is the IUPAC name of 1-[4-(trifluoromethyl)phenyl]heptan-1-one?
The IUPAC name of 1-[4-(trifluoromethyl)phenyl]heptan-1-one (CID 11459571) is 1-[4-(trifluoromethyl)phenyl]heptan-1-one.
What is the SMILES notation for 1-[4-(trifluoromethyl)phenyl]heptan-1-one?
The canonical SMILES for 1-[4-(trifluoromethyl)phenyl]heptan-1-one is CCCCCCC(=O)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of 1-[4-(trifluoromethyl)phenyl]heptan-1-one?
The InChIKey is OPROLCDNTIPILI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17F3O/c1-2-3-4-5-6-13(18)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-1-one?
1-[4-(trifluoromethyl)phenyl]heptan-1-one has a molecular weight of 258.28 g/mol, XLogP of 4.86, 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-1-one is sourced from PubChem (CID 11459571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).