ethyl 2-[(3,5-difluorophenyl)-hydroxymethyl]pentanoate

C14H18F2O3 — CID 106532010

IUPACethyl 2-[(3,5-difluorophenyl)-hydroxymethyl]pentanoate
SMILESCCCC(C(=O)OCC)C(O)c1cc(F)cc(F)c1
InChIInChI=1S/C14H18F2O3/c1-3-5-12(14(18)19-4-2)13(17)9-6-10(15)8-11(16)7-9/h6-8,12-13,17H,3-5H2,1-2H3
InChIKeyNMHSFICOVDAKQO-UHFFFAOYSA-N
MW272.29 g/mol
LogP2.98
Rot. Bonds6

About ethyl 2-[(3,5-difluorophenyl)-hydroxymethyl]pentanoate

ethyl 2-[(3,5-difluorophenyl)-hydroxymethyl]pentanoate (PubChem CID 106532010) has the molecular formula C14H18F2O3 and a molecular weight of 272.29 g/mol. Its IUPAC name is ethyl 2-[(3,5-difluorophenyl)-hydroxymethyl]pentanoate.

Molecular Properties

Compound Nameethyl 2-[(3,5-difluorophenyl)-hydroxymethyl]pentanoate
PubChem CID106532010
Molecular FormulaC14H18F2O3
Molecular Weight272.29 g/mol
Exact Mass272.12
IUPAC Nameethyl 2-[(3,5-difluorophenyl)-hydroxymethyl]pentanoate
SMILESCCCC(C(=O)OCC)C(O)c1cc(F)cc(F)c1
InChIInChI=1S/C14H18F2O3/c1-3-5-12(14(18)19-4-2)13(17)9-6-10(15)8-11(16)7-9/h6-8,12-13,17H,3-5H2,1-2H3
InChIKeyNMHSFICOVDAKQO-UHFFFAOYSA-N
XLogP2.98
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.29
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(3-chloro-5-fluorophenyl)-hydroxymethyl]pentanoic acid
CID 114454680
ethyl 2-[(4-fluoro-2-methylphenyl)-hydroxymethyl]pentanoate
CID 83043681
ethyl 4-(3,5-difluorophenyl)-3,4-dihydroxybutanoate
CID 171896963
ethyl 2-[(2-bromo-4-fluorophenyl)-hydroxymethyl]pentanoate
CID 114060845
ethyl 2-chloro-2-(3,5-difluorophenyl)acetate
CID 106531981
1-(3-fluoro-5-methylphenyl)pentane-1,2-diol
CID 103454916
methyl 3-(3-ethoxy-1,2-dihydroxy-3-oxopropyl)-5-fluorobenzoate
CID 171866654
1-(3,5-difluorophenyl)-2,2-diethoxyethanol
CID 79496044
3-(3,5-difluorophenyl)hexanoic acid
CID 82081317
2-ethoxy-1-(3-fluoro-5-methylphenyl)propan-1-ol
CID 79704820
ethyl 2-(3-fluoro-5-methylphenyl)-3-methylbutanoate
CID 79690318
ethyl 3-(3-fluorophenyl)-2,3-dihydroxypropanoate
CID 171865537

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(3,5-difluorophenyl)-hydroxymethyl]pentanoate?
The IUPAC name of ethyl 2-[(3,5-difluorophenyl)-hydroxymethyl]pentanoate (CID 106532010) is ethyl 2-[(3,5-difluorophenyl)-hydroxymethyl]pentanoate.
What is the SMILES notation for ethyl 2-[(3,5-difluorophenyl)-hydroxymethyl]pentanoate?
The canonical SMILES for ethyl 2-[(3,5-difluorophenyl)-hydroxymethyl]pentanoate is CCCC(C(=O)OCC)C(O)c1cc(F)cc(F)c1.
What is the InChIKey of ethyl 2-[(3,5-difluorophenyl)-hydroxymethyl]pentanoate?
The InChIKey is NMHSFICOVDAKQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18F2O3/c1-3-5-12(14(18)19-4-2)13(17)9-6-10(15)8-11(16)7-9/h6-8,12-13,17H,3-5H2,1-2H3.
What are the key properties of ethyl 2-[(3,5-difluorophenyl)-hydroxymethyl]pentanoate?
ethyl 2-[(3,5-difluorophenyl)-hydroxymethyl]pentanoate has a molecular weight of 272.29 g/mol, XLogP of 2.98, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(3,5-difluorophenyl)-hydroxymethyl]pentanoate is sourced from PubChem (CID 106532010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).