1-[4-bromo-2-(trifluoromethyl)phenyl]-3-ethylheptan-1-one

C16H20BrF3O — CID 63409821

IUPAC1-[4-bromo-2-(trifluoromethyl)phenyl]-3-ethylheptan-1-one
SMILESCCCCC(CC)CC(=O)c1ccc(Br)cc1C(F)(F)F
InChIInChI=1S/C16H20BrF3O/c1-3-5-6-11(4-2)9-15(21)13-8-7-12(17)10-14(13)16(18,19)20/h7-8,10-11H,3-6,9H2,1-2H3
InChIKeyAKFXRSARNXNWMQ-UHFFFAOYSA-N
MW365.23 g/mol
LogP6.26
Rot. Bonds7

About 1-[4-bromo-2-(trifluoromethyl)phenyl]-3-ethylheptan-1-one

1-[4-bromo-2-(trifluoromethyl)phenyl]-3-ethylheptan-1-one (PubChem CID 63409821) has the molecular formula C16H20BrF3O and a molecular weight of 365.23 g/mol. Its IUPAC name is 1-[4-bromo-2-(trifluoromethyl)phenyl]-3-ethylheptan-1-one.

Molecular Properties

Compound Name1-[4-bromo-2-(trifluoromethyl)phenyl]-3-ethylheptan-1-one
PubChem CID63409821
Molecular FormulaC16H20BrF3O
Molecular Weight365.23 g/mol
Exact Mass364.06
IUPAC Name1-[4-bromo-2-(trifluoromethyl)phenyl]-3-ethylheptan-1-one
SMILESCCCCC(CC)CC(=O)c1ccc(Br)cc1C(F)(F)F
InChIInChI=1S/C16H20BrF3O/c1-3-5-6-11(4-2)9-15(21)13-8-7-12(17)10-14(13)16(18,19)20/h7-8,10-11H,3-6,9H2,1-2H3
InChIKeyAKFXRSARNXNWMQ-UHFFFAOYSA-N
XLogP6.26
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500365.23
LogP ≤ 56.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

3-ethyl-1-[4-(trifluoromethyl)phenyl]heptan-1-one
CID 114963710
1-[4-bromo-2-(trifluoromethyl)phenyl]-4,4-dimethylpentan-1-one
CID 63409909
4-bromo-N-(4-chloro-2-ethylbutyl)-2-(trifluoromethyl)benzamide
CID 107333565
1-(3-amino-5-bromophenyl)-3-ethylheptan-1-one
CID 116597033
1-[4-bromo-2-(trifluoromethyl)phenyl]-2,2-dimethylbutan-1-one
CID 146011270
3-ethyl-1-(2-fluoro-3-methylphenyl)heptan-1-one
CID 114963769
1-(3-bromo-4-chlorophenyl)-3-ethylheptan-1-one
CID 115565957
N-[[4-bromo-2-(trifluoromethyl)phenyl]methyl]-3,6-diethyl-7,7-dimethyloctanamide
CID 134421058
1-[4-bromo-2-(trifluoromethyl)phenyl]hexan-1-amine
CID 55187013
2-(4-bromothiophen-2-yl)-1-[4-bromo-2-(trifluoromethyl)phenyl]ethanone
CID 63409337
1-(4-amino-3-methylphenyl)-3-ethylheptan-1-one
CID 116553874
4-bromo-N-(3-oxopentan-2-yl)-2-(trifluoromethyl)benzamide
CID 107332844

Frequently Asked Questions

What is the IUPAC name of 1-[4-bromo-2-(trifluoromethyl)phenyl]-3-ethylheptan-1-one?
The IUPAC name of 1-[4-bromo-2-(trifluoromethyl)phenyl]-3-ethylheptan-1-one (CID 63409821) is 1-[4-bromo-2-(trifluoromethyl)phenyl]-3-ethylheptan-1-one.
What is the SMILES notation for 1-[4-bromo-2-(trifluoromethyl)phenyl]-3-ethylheptan-1-one?
The canonical SMILES for 1-[4-bromo-2-(trifluoromethyl)phenyl]-3-ethylheptan-1-one is CCCCC(CC)CC(=O)c1ccc(Br)cc1C(F)(F)F.
What is the InChIKey of 1-[4-bromo-2-(trifluoromethyl)phenyl]-3-ethylheptan-1-one?
The InChIKey is AKFXRSARNXNWMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20BrF3O/c1-3-5-6-11(4-2)9-15(21)13-8-7-12(17)10-14(13)16(18,19)20/h7-8,10-11H,3-6,9H2,1-2H3.
What are the key properties of 1-[4-bromo-2-(trifluoromethyl)phenyl]-3-ethylheptan-1-one?
1-[4-bromo-2-(trifluoromethyl)phenyl]-3-ethylheptan-1-one has a molecular weight of 365.23 g/mol, XLogP of 6.26, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-bromo-2-(trifluoromethyl)phenyl]-3-ethylheptan-1-one is sourced from PubChem (CID 63409821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).