3-[4-(trifluoromethyl)phenyl]pentan-2-one

C12H13F3O — CID 63196921

IUPAC3-[4-(trifluoromethyl)phenyl]pentan-2-one
SMILESCCC(C(C)=O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C12H13F3O/c1-3-11(8(2)16)9-4-6-10(7-5-9)12(13,14)15/h4-7,11H,3H2,1-2H3
InChIKeyIPEZJSXNUVATNV-UHFFFAOYSA-N
MW230.23 g/mol
LogP3.79
Rot. Bonds3

About 3-[4-(trifluoromethyl)phenyl]pentan-2-one

3-[4-(trifluoromethyl)phenyl]pentan-2-one (PubChem CID 63196921) has the molecular formula C12H13F3O and a molecular weight of 230.23 g/mol. Its IUPAC name is 3-[4-(trifluoromethyl)phenyl]pentan-2-one.

Molecular Properties

Compound Name3-[4-(trifluoromethyl)phenyl]pentan-2-one
PubChem CID63196921
Molecular FormulaC12H13F3O
Molecular Weight230.23 g/mol
Exact Mass230.09
IUPAC Name3-[4-(trifluoromethyl)phenyl]pentan-2-one
SMILESCCC(C(C)=O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C12H13F3O/c1-3-11(8(2)16)9-4-6-10(7-5-9)12(13,14)15/h4-7,11H,3H2,1-2H3
InChIKeyIPEZJSXNUVATNV-UHFFFAOYSA-N
XLogP3.79
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 ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

propan-2-yl 2-[4-(trifluoromethyl)phenyl]butanoate
CID 162537342
benzene;ethane;3-phenylpentan-2-one;bis(1,1,1-trifluoroethane)
CID 91500791
2-[4-(trifluoromethyl)phenyl]pentanoic acid
CID 68887185
4-(cyclopropylmethylamino)-3-[4-(trifluoromethyl)phenyl]butan-2-one;ethane
CID 143607227
(1R)-1-[4-(trifluoromethyl)phenyl]propan-1-ol
CID 10192650
1-(trifluoromethyl)-4-[1-[4-(trifluoromethyl)phenyl]propyl]benzene
CID 89021612
(4R)-4-hydroxy-4-[4-(trifluoromethyl)phenyl]butan-2-one
CID 11593826
(2R)-4,4,4-trifluoro-2-[4-(trifluoromethyl)phenyl]butanoic acid
CID 125455508
1-(propan-2-ylamino)-2-[4-(trifluoromethyl)phenyl]pentan-3-one
CID 71123849
methyl 2-[4-(1,1-difluoroethyl)phenyl]butanoate
CID 116991865
CID 155684940
CID 155684940
2-[4-[cyclopropyl(difluoro)methyl]phenyl]butanoic acid
CID 116992413

Frequently Asked Questions

What is the IUPAC name of 3-[4-(trifluoromethyl)phenyl]pentan-2-one?
The IUPAC name of 3-[4-(trifluoromethyl)phenyl]pentan-2-one (CID 63196921) is 3-[4-(trifluoromethyl)phenyl]pentan-2-one.
What is the SMILES notation for 3-[4-(trifluoromethyl)phenyl]pentan-2-one?
The canonical SMILES for 3-[4-(trifluoromethyl)phenyl]pentan-2-one is CCC(C(C)=O)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of 3-[4-(trifluoromethyl)phenyl]pentan-2-one?
The InChIKey is IPEZJSXNUVATNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F3O/c1-3-11(8(2)16)9-4-6-10(7-5-9)12(13,14)15/h4-7,11H,3H2,1-2H3.
What are the key properties of 3-[4-(trifluoromethyl)phenyl]pentan-2-one?
3-[4-(trifluoromethyl)phenyl]pentan-2-one has a molecular weight of 230.23 g/mol, XLogP of 3.79, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(trifluoromethyl)phenyl]pentan-2-one is sourced from PubChem (CID 63196921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).