2-[[3-(8,8-difluorooctyl)-1,2,4-oxadiazol-5-yl]methyl]prop-2-enoic acid

C14H20F2N2O3 — CID 156799880

IUPAC2-[[3-(8,8-difluorooctyl)-1,2,4-oxadiazol-5-yl]methyl]prop-2-enoic acid
SMILESC=C(Cc1nc(CCCCCCCC(F)F)no1)C(=O)O
InChIInChI=1S/C14H20F2N2O3/c1-10(14(19)20)9-13-17-12(18-21-13)8-6-4-2-3-5-7-11(15)16/h11H,1-9H2,(H,19,20)
InChIKeyIUDATCXVKMPRTD-UHFFFAOYSA-N
MW302.32 g/mol
LogP3.40
Rot. Bonds11

About 2-[[3-(8,8-difluorooctyl)-1,2,4-oxadiazol-5-yl]methyl]prop-2-enoic acid

2-[[3-(8,8-difluorooctyl)-1,2,4-oxadiazol-5-yl]methyl]prop-2-enoic acid (PubChem CID 156799880) has the molecular formula C14H20F2N2O3 and a molecular weight of 302.32 g/mol. Its IUPAC name is 2-[[3-(8,8-difluorooctyl)-1,2,4-oxadiazol-5-yl]methyl]prop-2-enoic acid.

Molecular Properties

Compound Name2-[[3-(8,8-difluorooctyl)-1,2,4-oxadiazol-5-yl]methyl]prop-2-enoic acid
PubChem CID156799880
Molecular FormulaC14H20F2N2O3
Molecular Weight302.32 g/mol
Exact Mass302.14
IUPAC Name2-[[3-(8,8-difluorooctyl)-1,2,4-oxadiazol-5-yl]methyl]prop-2-enoic acid
SMILESC=C(Cc1nc(CCCCCCCC(F)F)no1)C(=O)O
InChIInChI=1S/C14H20F2N2O3/c1-10(14(19)20)9-13-17-12(18-21-13)8-6-4-2-3-5-7-11(15)16/h11H,1-9H2,(H,19,20)
InChIKeyIUDATCXVKMPRTD-UHFFFAOYSA-N
XLogP3.40
TPSA76.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.32
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-[[3-(8,8,8-Trifluorooctan-2-yl)-1,2,4-oxadiazol-5-yl]methyl]prop-2-enoic acid
CID 156537547
2-[[3-(8,8,8-Trifluorooctyl)-1,2,4-oxadiazol-5-yl]methyl]prop-2-enoic acid
CID 156537584
Tert-butyl 2-[[3-(7,7,8,8,8-pentafluorooctyl)-1,2,4-oxadiazol-5-yl]methyl]prop-2-enoate
CID 156537617
2-[[3-(7,7,8-Trifluorooctyl)-1,2,4-oxadiazol-5-yl]methyl]prop-2-enoic acid
CID 156537672
Tert-butyl 2-[[3-(8,8-difluorooctyl)-1,2,4-oxadiazol-5-yl]methyl]prop-2-enoate
CID 156537691
Tert-butyl 2-[[3-(9,9,9-trifluorononyl)-1,2,4-oxadiazol-5-yl]methyl]prop-2-enoate
CID 156538046
2-[[3-(7,7,8,8,8-Pentafluorooctyl)-1,2,4-oxadiazol-5-yl]methyl]prop-2-enoic acid
CID 156545621
2-[[5-(1,1-Difluorooctyl)-1,2,4-oxadiazol-3-yl]methyl]prop-2-enoic acid
CID 156545736
2-[[3-(6,6,8,8,8-Pentafluorooctyl)-1,2,4-oxadiazol-5-yl]methyl]prop-2-enoic acid
CID 156799911
Tert-butyl 2-[[3-(7,7-difluorooctyl)-1,2,4-oxadiazol-5-yl]methyl]prop-2-enoate
CID 156799916
2-[[3-(9,9,9-Trifluorononyl)-1,2,4-oxadiazol-5-yl]methyl]prop-2-enoic acid
CID 156799941
2-[[3-(1,1-Difluorooctyl)-1,2,4-oxadiazol-5-yl]methyl]prop-2-enoic acid
CID 156799950

Frequently Asked Questions

What is the IUPAC name of 2-[[3-(8,8-difluorooctyl)-1,2,4-oxadiazol-5-yl]methyl]prop-2-enoic acid?
The IUPAC name of 2-[[3-(8,8-difluorooctyl)-1,2,4-oxadiazol-5-yl]methyl]prop-2-enoic acid (CID 156799880) is 2-[[3-(8,8-difluorooctyl)-1,2,4-oxadiazol-5-yl]methyl]prop-2-enoic acid.
What is the SMILES notation for 2-[[3-(8,8-difluorooctyl)-1,2,4-oxadiazol-5-yl]methyl]prop-2-enoic acid?
The canonical SMILES for 2-[[3-(8,8-difluorooctyl)-1,2,4-oxadiazol-5-yl]methyl]prop-2-enoic acid is C=C(Cc1nc(CCCCCCCC(F)F)no1)C(=O)O.
What is the InChIKey of 2-[[3-(8,8-difluorooctyl)-1,2,4-oxadiazol-5-yl]methyl]prop-2-enoic acid?
The InChIKey is IUDATCXVKMPRTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20F2N2O3/c1-10(14(19)20)9-13-17-12(18-21-13)8-6-4-2-3-5-7-11(15)16/h11H,1-9H2,(H,19,20).
What are the key properties of 2-[[3-(8,8-difluorooctyl)-1,2,4-oxadiazol-5-yl]methyl]prop-2-enoic acid?
2-[[3-(8,8-difluorooctyl)-1,2,4-oxadiazol-5-yl]methyl]prop-2-enoic acid has a molecular weight of 302.32 g/mol, XLogP of 3.40, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(8,8-difluorooctyl)-1,2,4-oxadiazol-5-yl]methyl]prop-2-enoic acid is sourced from PubChem (CID 156799880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).