1-[2-(trifluoromethyl)phenyl]hexan-3-one

C13H15F3O — CID 64505702

IUPAC1-[2-(trifluoromethyl)phenyl]hexan-3-one
SMILESCCCC(=O)CCc1ccccc1C(F)(F)F
InChIInChI=1S/C13H15F3O/c1-2-5-11(17)9-8-10-6-3-4-7-12(10)13(14,15)16/h3-4,6-7H,2,5,8-9H2,1H3
InChIKeySJMFOMZHTGADFB-UHFFFAOYSA-N
MW244.26 g/mol
LogP4.01
Rot. Bonds5

About 1-[2-(trifluoromethyl)phenyl]hexan-3-one

1-[2-(trifluoromethyl)phenyl]hexan-3-one (PubChem CID 64505702) has the molecular formula C13H15F3O and a molecular weight of 244.26 g/mol. Its IUPAC name is 1-[2-(trifluoromethyl)phenyl]hexan-3-one.

Molecular Properties

Compound Name1-[2-(trifluoromethyl)phenyl]hexan-3-one
PubChem CID64505702
Molecular FormulaC13H15F3O
Molecular Weight244.26 g/mol
Exact Mass244.11
IUPAC Name1-[2-(trifluoromethyl)phenyl]hexan-3-one
SMILESCCCC(=O)CCc1ccccc1C(F)(F)F
InChIInChI=1S/C13H15F3O/c1-2-5-11(17)9-8-10-6-3-4-7-12(10)13(14,15)16/h3-4,6-7H,2,5,8-9H2,1H3
InChIKeySJMFOMZHTGADFB-UHFFFAOYSA-N
XLogP4.01
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.26
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

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1-[2-(trifluoromethyl)phenoxy]pentan-2-one
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(7S)-1-[2-(1,1-difluoropropyl)phenyl]-7-methyldecan-3-one
CID 155720810
methanol;2-[2-(trifluoromethyl)phenyl]acetic acid
CID 70254547
1-(3,5-dimethoxyphenyl)-3-[2-(trifluoromethyl)phenyl]propan-1-one
CID 71137112
3-[2-(2-fluoropropan-2-yl)phenyl]propanoic acid
CID 84677751
2-butyl-3-[2-[2-(trifluoromethyl)phenyl]ethyl]benzoic acid
CID 151330375
N'-[[2-(trifluoromethyl)phenyl]methyl]butanimidamide
CID 63173587
5-(methylamino)-1-[2-(trifluoromethyl)phenyl]pentan-2-one
CID 112739531
ethyl 3-[2-(1,1-difluoroethyl)phenyl]propanoate
CID 134444752

Frequently Asked Questions

What is the IUPAC name of 1-[2-(trifluoromethyl)phenyl]hexan-3-one?
The IUPAC name of 1-[2-(trifluoromethyl)phenyl]hexan-3-one (CID 64505702) is 1-[2-(trifluoromethyl)phenyl]hexan-3-one.
What is the SMILES notation for 1-[2-(trifluoromethyl)phenyl]hexan-3-one?
The canonical SMILES for 1-[2-(trifluoromethyl)phenyl]hexan-3-one is CCCC(=O)CCc1ccccc1C(F)(F)F.
What is the InChIKey of 1-[2-(trifluoromethyl)phenyl]hexan-3-one?
The InChIKey is SJMFOMZHTGADFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F3O/c1-2-5-11(17)9-8-10-6-3-4-7-12(10)13(14,15)16/h3-4,6-7H,2,5,8-9H2,1H3.
What are the key properties of 1-[2-(trifluoromethyl)phenyl]hexan-3-one?
1-[2-(trifluoromethyl)phenyl]hexan-3-one has a molecular weight of 244.26 g/mol, XLogP of 4.01, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(trifluoromethyl)phenyl]hexan-3-one is sourced from PubChem (CID 64505702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).