1-[4-(1,1,1-trifluoropropan-2-yl)phenyl]propan-1-one

C12H13F3O — CID 143379379

IUPAC1-[4-(1,1,1-trifluoropropan-2-yl)phenyl]propan-1-one
SMILESCCC(=O)c1ccc(C(C)C(F)(F)F)cc1
InChIInChI=1S/C12H13F3O/c1-3-11(16)10-6-4-9(5-7-10)8(2)12(13,14)15/h4-8H,3H2,1-2H3
InChIKeyJZBNSMMVCAMNKW-UHFFFAOYSA-N
MW230.23 g/mol
LogP3.95
Rot. Bonds3

About 1-[4-(1,1,1-trifluoropropan-2-yl)phenyl]propan-1-one

1-[4-(1,1,1-trifluoropropan-2-yl)phenyl]propan-1-one (PubChem CID 143379379) has the molecular formula C12H13F3O and a molecular weight of 230.23 g/mol. Its IUPAC name is 1-[4-(1,1,1-trifluoropropan-2-yl)phenyl]propan-1-one.

Molecular Properties

Compound Name1-[4-(1,1,1-trifluoropropan-2-yl)phenyl]propan-1-one
PubChem CID143379379
Molecular FormulaC12H13F3O
Molecular Weight230.23 g/mol
Exact Mass230.09
IUPAC Name1-[4-(1,1,1-trifluoropropan-2-yl)phenyl]propan-1-one
SMILESCCC(=O)c1ccc(C(C)C(F)(F)F)cc1
InChIInChI=1S/C12H13F3O/c1-3-11(16)10-6-4-9(5-7-10)8(2)12(13,14)15/h4-8H,3H2,1-2H3
InChIKeyJZBNSMMVCAMNKW-UHFFFAOYSA-N
XLogP3.95
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 ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

1-[4-(1-bromoethyl)phenyl]propan-1-one
CID 174776199
2-methyl-N-propylpropan-1-amine;1-[4-(1,1,1-trifluoropropan-2-yl)phenyl]pentan-1-one
CID 143379493
1-[4-[(1R)-1-methoxyethyl]phenyl]propan-1-one
CID 124500314
1-[4-[4-[amino(hydroxy)methyl]phenyl]phenyl]propan-1-one
CID 82541838
1-[4-(3,3-dimethylbutan-2-yl)phenyl]-2-ethylsulfonylethanone
CID 159142469
1-[4-(3-methylbutylamino)phenyl]propan-1-one
CID 95443510
6-[3-oxo-3-[4-(1,1,1-trifluoropropan-2-yl)phenyl]propyl]pyridazine-3-carbonitrile
CID 142616871
N,N-dimethyl-4-[4-(1,1,1-trifluoropropan-2-yl)phenoxy]benzamide
CID 158611008
2-ethyl-2-methyl-4-[4-(1,1,1-trifluoropropan-2-yl)phenyl]pentanoic acid
CID 155645487
4,4,4-trifluoro-1-(4-propan-2-ylphenyl)butan-1-one
CID 64565089
1-(4-aminophenyl)propan-1-one
CID 6270
ethane;1-(4-hydroxyphenyl)propan-1-one
CID 144611752

Frequently Asked Questions

What is the IUPAC name of 1-[4-(1,1,1-trifluoropropan-2-yl)phenyl]propan-1-one?
The IUPAC name of 1-[4-(1,1,1-trifluoropropan-2-yl)phenyl]propan-1-one (CID 143379379) is 1-[4-(1,1,1-trifluoropropan-2-yl)phenyl]propan-1-one.
What is the SMILES notation for 1-[4-(1,1,1-trifluoropropan-2-yl)phenyl]propan-1-one?
The canonical SMILES for 1-[4-(1,1,1-trifluoropropan-2-yl)phenyl]propan-1-one is CCC(=O)c1ccc(C(C)C(F)(F)F)cc1.
What is the InChIKey of 1-[4-(1,1,1-trifluoropropan-2-yl)phenyl]propan-1-one?
The InChIKey is JZBNSMMVCAMNKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F3O/c1-3-11(16)10-6-4-9(5-7-10)8(2)12(13,14)15/h4-8H,3H2,1-2H3.
What are the key properties of 1-[4-(1,1,1-trifluoropropan-2-yl)phenyl]propan-1-one?
1-[4-(1,1,1-trifluoropropan-2-yl)phenyl]propan-1-one has a molecular weight of 230.23 g/mol, XLogP of 3.95, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(1,1,1-trifluoropropan-2-yl)phenyl]propan-1-one is sourced from PubChem (CID 143379379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).