[fluoro-[4-(2-hydroxypropan-2-yl)phenyl]methyl] benzoate

C17H17FO3 — CID 175302686

IUPAC[fluoro-[4-(2-hydroxypropan-2-yl)phenyl]methyl] benzoate
SMILESCC(C)(O)c1ccc(C(F)OC(=O)c2ccccc2)cc1
InChIInChI=1S/C17H17FO3/c1-17(2,20)14-10-8-12(9-11-14)15(18)21-16(19)13-6-4-3-5-7-13/h3-11,15,20H,1-2H3
InChIKeySSJDULAGQSWZCI-UHFFFAOYSA-N
MW288.32 g/mol
LogP3.74
Rot. Bonds4

About [fluoro-[4-(2-hydroxypropan-2-yl)phenyl]methyl] benzoate

[fluoro-[4-(2-hydroxypropan-2-yl)phenyl]methyl] benzoate (PubChem CID 175302686) has the molecular formula C17H17FO3 and a molecular weight of 288.32 g/mol. Its IUPAC name is [fluoro-[4-(2-hydroxypropan-2-yl)phenyl]methyl] benzoate.

Molecular Properties

Compound Name[fluoro-[4-(2-hydroxypropan-2-yl)phenyl]methyl] benzoate
PubChem CID175302686
Molecular FormulaC17H17FO3
Molecular Weight288.32 g/mol
Exact Mass288.12
IUPAC Name[fluoro-[4-(2-hydroxypropan-2-yl)phenyl]methyl] benzoate
SMILESCC(C)(O)c1ccc(C(F)OC(=O)c2ccccc2)cc1
InChIInChI=1S/C17H17FO3/c1-17(2,20)14-10-8-12(9-11-14)15(18)21-16(19)13-6-4-3-5-7-13/h3-11,15,20H,1-2H3
InChIKeySSJDULAGQSWZCI-UHFFFAOYSA-N
XLogP3.74
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.32
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-phenylethyl benzoate
CID 174857426
tert-butyl 4-[amino(benzoyloxy)methyl]benzoate
CID 66966812
(5-hydroxy-5-methylhexan-2-yl) benzoate
CID 154709483
benzhydryl 4-(trifluoromethyl)benzoate
CID 132819939
1,1,1-trichloropropan-2-yl benzoate
CID 569862
(3,4-dibenzoyloxy-3-methylpentan-2-yl) benzoate
CID 21302045
3-benzoyloxy-2,2-difluorobutanoic acid
CID 164747020
[(1R,3R)-3-hydroxy-2,2-dimethyl-1,3-diphenylpropyl] benzoate
CID 15182984
[(1S)-1-naphthalen-2-ylethyl] benzoate
CID 10683869
[hydroxy(phenyl)methyl] benzoate
CID 22715526
[(1S,2R)-2-(methylamino)-1-phenylpropyl] 4-tert-butylbenzoate
CID 89434559
[(1S,2S)-1,2-dihydroxy-1,2-bis(4-methylphenyl)ethyl] benzoate
CID 101234134

Frequently Asked Questions

What is the IUPAC name of [fluoro-[4-(2-hydroxypropan-2-yl)phenyl]methyl] benzoate?
The IUPAC name of [fluoro-[4-(2-hydroxypropan-2-yl)phenyl]methyl] benzoate (CID 175302686) is [fluoro-[4-(2-hydroxypropan-2-yl)phenyl]methyl] benzoate.
What is the SMILES notation for [fluoro-[4-(2-hydroxypropan-2-yl)phenyl]methyl] benzoate?
The canonical SMILES for [fluoro-[4-(2-hydroxypropan-2-yl)phenyl]methyl] benzoate is CC(C)(O)c1ccc(C(F)OC(=O)c2ccccc2)cc1.
What is the InChIKey of [fluoro-[4-(2-hydroxypropan-2-yl)phenyl]methyl] benzoate?
The InChIKey is SSJDULAGQSWZCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17FO3/c1-17(2,20)14-10-8-12(9-11-14)15(18)21-16(19)13-6-4-3-5-7-13/h3-11,15,20H,1-2H3.
What are the key properties of [fluoro-[4-(2-hydroxypropan-2-yl)phenyl]methyl] benzoate?
[fluoro-[4-(2-hydroxypropan-2-yl)phenyl]methyl] benzoate has a molecular weight of 288.32 g/mol, XLogP of 3.74, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [fluoro-[4-(2-hydroxypropan-2-yl)phenyl]methyl] benzoate is sourced from PubChem (CID 175302686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).