[(2S)-1,1-bis(4-fluorophenyl)-1-hydroxypropan-2-yl] propanoate

C18H18F2O3 — CID 155110586

IUPAC[(2S)-1,1-bis(4-fluorophenyl)-1-hydroxypropan-2-yl] propanoate
SMILESCCC(=O)O[C@@H](C)C(O)(c1ccc(F)cc1)c1ccc(F)cc1
InChIInChI=1S/C18H18F2O3/c1-3-17(21)23-12(2)18(22,13-4-8-15(19)9-5-13)14-6-10-16(20)11-7-14/h4-12,22H,3H2,1-2H3/t12-/m0/s1
InChIKeyKRKPCPLVRIZNIM-LBPRGKRZSA-N
MW320.34 g/mol
LogP3.54
Rot. Bonds5

About [(2S)-1,1-bis(4-fluorophenyl)-1-hydroxypropan-2-yl] propanoate

[(2S)-1,1-bis(4-fluorophenyl)-1-hydroxypropan-2-yl] propanoate (PubChem CID 155110586) has the molecular formula C18H18F2O3 and a molecular weight of 320.34 g/mol. Its IUPAC name is [(2S)-1,1-bis(4-fluorophenyl)-1-hydroxypropan-2-yl] propanoate.

Molecular Properties

Compound Name[(2S)-1,1-bis(4-fluorophenyl)-1-hydroxypropan-2-yl] propanoate
PubChem CID155110586
Molecular FormulaC18H18F2O3
Molecular Weight320.34 g/mol
Exact Mass320.12
IUPAC Name[(2S)-1,1-bis(4-fluorophenyl)-1-hydroxypropan-2-yl] propanoate
SMILESCCC(=O)O[C@@H](C)C(O)(c1ccc(F)cc1)c1ccc(F)cc1
InChIInChI=1S/C18H18F2O3/c1-3-17(21)23-12(2)18(22,13-4-8-15(19)9-5-13)14-6-10-16(20)11-7-14/h4-12,22H,3H2,1-2H3/t12-/m0/s1
InChIKeyKRKPCPLVRIZNIM-LBPRGKRZSA-N
XLogP3.54
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.34
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[1,1-bis(4-fluorophenyl)-1-hydroxypropan-2-yl] 2-[bis(phosphanyl)amino]propanoate
CID 146533416
[(2R)-1,1-bis(4-fluorophenyl)-1-hydroxypropan-2-yl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 162769122
1,1-bis(4-fluorophenyl)propane-1,2-diol
CID 117062920
2-ethyl-3-(4-fluorophenyl)-3-hydroxybutanoic acid
CID 62398213
methyl 3-(4-fluorophenyl)-3-hydroxy-2-methylpentanoate
CID 62393286
ethyl 2-fluoro-3-(4-fluorophenyl)-3-hydroxybutanoate
CID 79366999
[(2R)-1,1,1-trichloropropan-2-yl] propanoate
CID 6933249
(1S,2R)-1-(4-fluorophenyl)-1,2-diphenylbutan-1-ol
CID 139051380
2-[2-(4-fluorophenyl)butan-2-yl]propanedioic acid
CID 139635434
3-(4-fluorophenyl)-3-hydroxy-4-methylpentanoic acid
CID 52983755
[2-amino-1-(4-fluorophenyl)-4,5-dihydroxy-2-methylpentan-3-yl] propanoate
CID 70466832
1-(4-fluorophenyl)ethyl 2-methylbutanoate
CID 174934035

Frequently Asked Questions

What is the IUPAC name of [(2S)-1,1-bis(4-fluorophenyl)-1-hydroxypropan-2-yl] propanoate?
The IUPAC name of [(2S)-1,1-bis(4-fluorophenyl)-1-hydroxypropan-2-yl] propanoate (CID 155110586) is [(2S)-1,1-bis(4-fluorophenyl)-1-hydroxypropan-2-yl] propanoate.
What is the SMILES notation for [(2S)-1,1-bis(4-fluorophenyl)-1-hydroxypropan-2-yl] propanoate?
The canonical SMILES for [(2S)-1,1-bis(4-fluorophenyl)-1-hydroxypropan-2-yl] propanoate is CCC(=O)O[C@@H](C)C(O)(c1ccc(F)cc1)c1ccc(F)cc1.
What is the InChIKey of [(2S)-1,1-bis(4-fluorophenyl)-1-hydroxypropan-2-yl] propanoate?
The InChIKey is KRKPCPLVRIZNIM-LBPRGKRZSA-N. The full InChI is InChI=1S/C18H18F2O3/c1-3-17(21)23-12(2)18(22,13-4-8-15(19)9-5-13)14-6-10-16(20)11-7-14/h4-12,22H,3H2,1-2H3/t12-/m0/s1.
What are the key properties of [(2S)-1,1-bis(4-fluorophenyl)-1-hydroxypropan-2-yl] propanoate?
[(2S)-1,1-bis(4-fluorophenyl)-1-hydroxypropan-2-yl] propanoate has a molecular weight of 320.34 g/mol, XLogP of 3.54, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1,1-bis(4-fluorophenyl)-1-hydroxypropan-2-yl] propanoate is sourced from PubChem (CID 155110586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).