(2-fluoro-1-phenylpropyl) 2,2,2-trifluoroacetate

C11H10F4O2 — CID 154716345

IUPAC(2-fluoro-1-phenylpropyl) 2,2,2-trifluoroacetate
SMILESCC(F)C(OC(=O)C(F)(F)F)c1ccccc1
InChIInChI=1S/C11H10F4O2/c1-7(12)9(8-5-3-2-4-6-8)17-10(16)11(13,14)15/h2-7,9H,1H3
InChIKeyHERLCRQETSYMOV-UHFFFAOYSA-N
MW250.19 g/mol
LogP3.19
Rot. Bonds3

About (2-fluoro-1-phenylpropyl) 2,2,2-trifluoroacetate

(2-fluoro-1-phenylpropyl) 2,2,2-trifluoroacetate (PubChem CID 154716345) has the molecular formula C11H10F4O2 and a molecular weight of 250.19 g/mol. Its IUPAC name is (2-fluoro-1-phenylpropyl) 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name(2-fluoro-1-phenylpropyl) 2,2,2-trifluoroacetate
PubChem CID154716345
Molecular FormulaC11H10F4O2
Molecular Weight250.19 g/mol
Exact Mass250.06
IUPAC Name(2-fluoro-1-phenylpropyl) 2,2,2-trifluoroacetate
SMILESCC(F)C(OC(=O)C(F)(F)F)c1ccccc1
InChIInChI=1S/C11H10F4O2/c1-7(12)9(8-5-3-2-4-6-8)17-10(16)11(13,14)15/h2-7,9H,1H3
InChIKeyHERLCRQETSYMOV-UHFFFAOYSA-N
XLogP3.19
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.19
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

[iodo(phenyl)methyl] 2,2,2-trifluoroacetate
CID 69442009
[2-[2,2,3,3,4,4,4-heptafluorobutanoyl(methyl)amino]-1-phenylpropyl] 2,2,3,3,4,4,4-heptafluorobutanoate
CID 620288
(2,2-diphenylacetyl) 2,2,2-trifluoroacetate
CID 90806086
diphenoxymethyl 2,2,2-trifluoroacetate
CID 66798252
[(1S,2R)-3,3,3-trifluoro-1,2-diphenylpropyl] acetate
CID 164670469
(2,2-difluoro-1,1-diphenylethyl) 2,2,2-trifluoroacetate
CID 71365812
(2S,3S)-3-amino-2-methyl-3-phenylpropanoic acid;2,2,2-trifluoroacetic acid
CID 134926323
[1-amino-3-[4-(dimethylamino)phenyl]-1-oxo-3-phenylpropan-2-yl] 2,2,2-trifluoroacetate
CID 143116125
3-phenyl-2-(2,2,2-trifluoroacetyl)oxypropanoic acid
CID 174386081
(2R,3R)-2,3-difluoro-2-methyl-3-phenylpropanamide
CID 155931604
methyl (2S,3R)-3-fluoro-2-methyl-3-phenylpropanoate
CID 12617133
methyl (2S,3S)-3-fluoro-2-methyl-3-phenylpropanoate
CID 23234221

Frequently Asked Questions

What is the IUPAC name of (2-fluoro-1-phenylpropyl) 2,2,2-trifluoroacetate?
The IUPAC name of (2-fluoro-1-phenylpropyl) 2,2,2-trifluoroacetate (CID 154716345) is (2-fluoro-1-phenylpropyl) 2,2,2-trifluoroacetate.
What is the SMILES notation for (2-fluoro-1-phenylpropyl) 2,2,2-trifluoroacetate?
The canonical SMILES for (2-fluoro-1-phenylpropyl) 2,2,2-trifluoroacetate is CC(F)C(OC(=O)C(F)(F)F)c1ccccc1.
What is the InChIKey of (2-fluoro-1-phenylpropyl) 2,2,2-trifluoroacetate?
The InChIKey is HERLCRQETSYMOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10F4O2/c1-7(12)9(8-5-3-2-4-6-8)17-10(16)11(13,14)15/h2-7,9H,1H3.
What are the key properties of (2-fluoro-1-phenylpropyl) 2,2,2-trifluoroacetate?
(2-fluoro-1-phenylpropyl) 2,2,2-trifluoroacetate has a molecular weight of 250.19 g/mol, XLogP of 3.19, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2-fluoro-1-phenylpropyl) 2,2,2-trifluoroacetate is sourced from PubChem (CID 154716345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).