4-methylpentan-2-yl 2-[1-fluoro-2-(4-fluorophenyl)ethyl]benzoate

C21H24F2O2 — CID 154713368

IUPAC4-methylpentan-2-yl 2-[1-fluoro-2-(4-fluorophenyl)ethyl]benzoate
SMILESCC(C)CC(C)OC(=O)c1ccccc1C(F)Cc1ccc(F)cc1
InChIInChI=1S/C21H24F2O2/c1-14(2)12-15(3)25-21(24)19-7-5-4-6-18(19)20(23)13-16-8-10-17(22)11-9-16/h4-11,14-15,20H,12-13H2,1-3H3
InChIKeyMUQINPRDSLGBHK-UHFFFAOYSA-N
MW346.42 g/mol
LogP5.67
Rot. Bonds7

About 4-methylpentan-2-yl 2-[1-fluoro-2-(4-fluorophenyl)ethyl]benzoate

4-methylpentan-2-yl 2-[1-fluoro-2-(4-fluorophenyl)ethyl]benzoate (PubChem CID 154713368) has the molecular formula C21H24F2O2 and a molecular weight of 346.42 g/mol. Its IUPAC name is 4-methylpentan-2-yl 2-[1-fluoro-2-(4-fluorophenyl)ethyl]benzoate.

Molecular Properties

Compound Name4-methylpentan-2-yl 2-[1-fluoro-2-(4-fluorophenyl)ethyl]benzoate
PubChem CID154713368
Molecular FormulaC21H24F2O2
Molecular Weight346.42 g/mol
Exact Mass346.17
IUPAC Name4-methylpentan-2-yl 2-[1-fluoro-2-(4-fluorophenyl)ethyl]benzoate
SMILESCC(C)CC(C)OC(=O)c1ccccc1C(F)Cc1ccc(F)cc1
InChIInChI=1S/C21H24F2O2/c1-14(2)12-15(3)25-21(24)19-7-5-4-6-18(19)20(23)13-16-8-10-17(22)11-9-16/h4-11,14-15,20H,12-13H2,1-3H3
InChIKeyMUQINPRDSLGBHK-UHFFFAOYSA-N
XLogP5.67
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500346.42
LogP ≤ 55.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

4-methylpentan-2-yl 2-aminobenzoate
CID 61278616
bis(4-methylpentan-2-yl) benzene-1,2-dicarboxylate;dibenzyl benzene-1,2-dicarboxylate
CID 175392349
bis[(2R,4R)-4-prop-2-enoxypentan-2-yl] benzene-1,2-dicarboxylate
CID 102042816
1-phenylpropan-2-yl 2-hydroxybenzoate
CID 139897029
1-O-butyl 2-O-(4-methylpentan-2-yl) benzene-1,2-dicarboxylate
CID 91720765
1-O-decyl 2-O-(4-methylpentan-2-yl) benzene-1,2-dicarboxylate
CID 91720406
1-fluoro-4-(2-methylpropyl)benzene;2-methylpropylbenzene
CID 145233135
[(2S)-1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl] 2-hydroxybenzoate
CID 41103279
2-[1-(4-fluorophenyl)propan-2-ylamino]-4-methylpentanoic acid
CID 114829624
(2R)-3-(4-fluorophenyl)-2-(2-methoxyphenyl)propanoic acid
CID 42051191
trimethyl-[2-[2-[1-(trimethylazaniumyl)propan-2-yloxycarbonyl]benzoyl]oxypropyl]azanium diiodide
CID 24833497
2-[(1R)-2-(4-bromophenyl)-1-fluoroethyl]-N-phenylbenzamide
CID 139122982

Frequently Asked Questions

What is the IUPAC name of 4-methylpentan-2-yl 2-[1-fluoro-2-(4-fluorophenyl)ethyl]benzoate?
The IUPAC name of 4-methylpentan-2-yl 2-[1-fluoro-2-(4-fluorophenyl)ethyl]benzoate (CID 154713368) is 4-methylpentan-2-yl 2-[1-fluoro-2-(4-fluorophenyl)ethyl]benzoate.
What is the SMILES notation for 4-methylpentan-2-yl 2-[1-fluoro-2-(4-fluorophenyl)ethyl]benzoate?
The canonical SMILES for 4-methylpentan-2-yl 2-[1-fluoro-2-(4-fluorophenyl)ethyl]benzoate is CC(C)CC(C)OC(=O)c1ccccc1C(F)Cc1ccc(F)cc1.
What is the InChIKey of 4-methylpentan-2-yl 2-[1-fluoro-2-(4-fluorophenyl)ethyl]benzoate?
The InChIKey is MUQINPRDSLGBHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24F2O2/c1-14(2)12-15(3)25-21(24)19-7-5-4-6-18(19)20(23)13-16-8-10-17(22)11-9-16/h4-11,14-15,20H,12-13H2,1-3H3.
What are the key properties of 4-methylpentan-2-yl 2-[1-fluoro-2-(4-fluorophenyl)ethyl]benzoate?
4-methylpentan-2-yl 2-[1-fluoro-2-(4-fluorophenyl)ethyl]benzoate has a molecular weight of 346.42 g/mol, XLogP of 5.67, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylpentan-2-yl 2-[1-fluoro-2-(4-fluorophenyl)ethyl]benzoate is sourced from PubChem (CID 154713368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).