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

C16H21F3O — CID 114963710

IUPAC3-ethyl-1-[4-(trifluoromethyl)phenyl]heptan-1-one
SMILESCCCCC(CC)CC(=O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C16H21F3O/c1-3-5-6-12(4-2)11-15(20)13-7-9-14(10-8-13)16(17,18)19/h7-10,12H,3-6,11H2,1-2H3
InChIKeyAVJKMKQGJWFBLN-UHFFFAOYSA-N
MW286.34 g/mol
LogP5.49
Rot. Bonds7

About 3-ethyl-1-[4-(trifluoromethyl)phenyl]heptan-1-one

3-ethyl-1-[4-(trifluoromethyl)phenyl]heptan-1-one (PubChem CID 114963710) has the molecular formula C16H21F3O and a molecular weight of 286.34 g/mol. Its IUPAC name is 3-ethyl-1-[4-(trifluoromethyl)phenyl]heptan-1-one.

Molecular Properties

Compound Name3-ethyl-1-[4-(trifluoromethyl)phenyl]heptan-1-one
PubChem CID114963710
Molecular FormulaC16H21F3O
Molecular Weight286.34 g/mol
Exact Mass286.15
IUPAC Name3-ethyl-1-[4-(trifluoromethyl)phenyl]heptan-1-one
SMILESCCCCC(CC)CC(=O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C16H21F3O/c1-3-5-6-12(4-2)11-15(20)13-7-9-14(10-8-13)16(17,18)19/h7-10,12H,3-6,11H2,1-2H3
InChIKeyAVJKMKQGJWFBLN-UHFFFAOYSA-N
XLogP5.49
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500286.34
LogP ≤ 55.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

1-[4-(trifluoromethyl)phenyl]heptan-1-one
CID 11459571
1-[4-bromo-2-(trifluoromethyl)phenyl]-3-ethylheptan-1-one
CID 63409821
1-(4-amino-3-methylphenyl)-3-ethylheptan-1-one
CID 116553874
1-(3-bromo-4-chlorophenyl)-3-ethylheptan-1-one
CID 115565957
3-ethyl-1-(2,3,4,5,6-pentafluorophenyl)heptan-1-one
CID 114963755
1-[4-[[4-[[4-(trifluoromethyl)phenyl]diazenyl]phenyl]diazenyl]phenyl]hexan-1-one
CID 129088557
2-methyl-1-[4-(trifluoromethyl)phenyl]pentan-1-one
CID 91801769
3-ethyl-1-(2-fluoro-3-methylphenyl)heptan-1-one
CID 114963769
4-ethyl-1-phenyloctan-1-one
CID 63399594
2-amino-4-oxo-4-[4-(trifluoromethyl)phenyl]butanoic acid;hydrochloride
CID 131874843
S-butyl 4-(trifluoromethyl)benzenecarbothioate
CID 122382217
1-(2,3-dihydro-1-benzofuran-5-yl)-3-ethylheptan-1-one
CID 114963747

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-1-[4-(trifluoromethyl)phenyl]heptan-1-one?
The IUPAC name of 3-ethyl-1-[4-(trifluoromethyl)phenyl]heptan-1-one (CID 114963710) is 3-ethyl-1-[4-(trifluoromethyl)phenyl]heptan-1-one.
What is the SMILES notation for 3-ethyl-1-[4-(trifluoromethyl)phenyl]heptan-1-one?
The canonical SMILES for 3-ethyl-1-[4-(trifluoromethyl)phenyl]heptan-1-one is CCCCC(CC)CC(=O)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of 3-ethyl-1-[4-(trifluoromethyl)phenyl]heptan-1-one?
The InChIKey is AVJKMKQGJWFBLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21F3O/c1-3-5-6-12(4-2)11-15(20)13-7-9-14(10-8-13)16(17,18)19/h7-10,12H,3-6,11H2,1-2H3.
What are the key properties of 3-ethyl-1-[4-(trifluoromethyl)phenyl]heptan-1-one?
3-ethyl-1-[4-(trifluoromethyl)phenyl]heptan-1-one has a molecular weight of 286.34 g/mol, XLogP of 5.49, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-1-[4-(trifluoromethyl)phenyl]heptan-1-one is sourced from PubChem (CID 114963710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).