3-methyl-1-[4-(trifluoromethyl)phenyl]butan-2-one

C12H13F3O — CID 21016485

IUPAC3-methyl-1-[4-(trifluoromethyl)phenyl]butan-2-one
SMILESCC(C)C(=O)Cc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C12H13F3O/c1-8(2)11(16)7-9-3-5-10(6-4-9)12(13,14)15/h3-6,8H,7H2,1-2H3
InChIKeyPKOXGFAFXRDHRX-UHFFFAOYSA-N
MW230.23 g/mol
LogP3.47
Rot. Bonds3

About 3-methyl-1-[4-(trifluoromethyl)phenyl]butan-2-one

3-methyl-1-[4-(trifluoromethyl)phenyl]butan-2-one (PubChem CID 21016485) has the molecular formula C12H13F3O and a molecular weight of 230.23 g/mol. Its IUPAC name is 3-methyl-1-[4-(trifluoromethyl)phenyl]butan-2-one.

Molecular Properties

Compound Name3-methyl-1-[4-(trifluoromethyl)phenyl]butan-2-one
PubChem CID21016485
Molecular FormulaC12H13F3O
Molecular Weight230.23 g/mol
Exact Mass230.09
IUPAC Name3-methyl-1-[4-(trifluoromethyl)phenyl]butan-2-one
SMILESCC(C)C(=O)Cc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C12H13F3O/c1-8(2)11(16)7-9-3-5-10(6-4-9)12(13,14)15/h3-6,8H,7H2,1-2H3
InChIKeyPKOXGFAFXRDHRX-UHFFFAOYSA-N
XLogP3.47
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.23
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

3-(methylamino)-1-[4-(trifluoromethyl)phenyl]butan-2-one
CID 116564980
N-(1-bromopropan-2-yl)-2-[4-(trifluoromethyl)phenyl]acetamide
CID 114310617
3-methyl-1-[4-(trifluoromethoxy)phenyl]butan-2-one
CID 59159515
N-(2-chloropropyl)-2-[4-(trifluoromethyl)phenyl]acetamide
CID 113271516
4,5,5-trimethyl-1-[4-(trifluoromethyl)phenyl]hexan-2-one
CID 63833110
3-methoxy-3-methyl-1-[4-(trifluoromethyl)phenyl]butan-2-one
CID 79202389
N-(1-pyridin-4-ylethyl)-2-[4-(trifluoromethyl)phenyl]acetamide
CID 51272046
N-(2-bromopropyl)-2-[4-(trifluoromethyl)phenyl]acetamide
CID 114308761
methyl 2-[[2-[4-(trifluoromethyl)phenyl]acetyl]amino]propanoate
CID 60700981
ethane;3-methyl-1-[4-(2-oxopropyl)phenyl]butan-2-one
CID 162736960
3,4,5-trimethyl-7-propan-2-ylsulfonyl-1-[4-(trifluoromethyl)phenyl]heptan-2-one
CID 58144481
N-(1-amino-3-methylbutan-2-yl)-2-[4-(trifluoromethyl)phenyl]acetamide
CID 65191111

Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-[4-(trifluoromethyl)phenyl]butan-2-one?
The IUPAC name of 3-methyl-1-[4-(trifluoromethyl)phenyl]butan-2-one (CID 21016485) is 3-methyl-1-[4-(trifluoromethyl)phenyl]butan-2-one.
What is the SMILES notation for 3-methyl-1-[4-(trifluoromethyl)phenyl]butan-2-one?
The canonical SMILES for 3-methyl-1-[4-(trifluoromethyl)phenyl]butan-2-one is CC(C)C(=O)Cc1ccc(C(F)(F)F)cc1.
What is the InChIKey of 3-methyl-1-[4-(trifluoromethyl)phenyl]butan-2-one?
The InChIKey is PKOXGFAFXRDHRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F3O/c1-8(2)11(16)7-9-3-5-10(6-4-9)12(13,14)15/h3-6,8H,7H2,1-2H3.
What are the key properties of 3-methyl-1-[4-(trifluoromethyl)phenyl]butan-2-one?
3-methyl-1-[4-(trifluoromethyl)phenyl]butan-2-one has a molecular weight of 230.23 g/mol, XLogP of 3.47, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-[4-(trifluoromethyl)phenyl]butan-2-one is sourced from PubChem (CID 21016485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).