3-[(N-ethyl-4-fluoroanilino)methyl]oxolane-3-carboxylic acid

C14H18FNO3 — CID 55055746

IUPAC3-[(N-ethyl-4-fluoroanilino)methyl]oxolane-3-carboxylic acid
SMILESCCN(CC1(C(=O)O)CCOC1)c1ccc(F)cc1
InChIInChI=1S/C14H18FNO3/c1-2-16(12-5-3-11(15)4-6-12)9-14(13(17)18)7-8-19-10-14/h3-6H,2,7-10H2,1H3,(H,17,18)
InChIKeyUWBHGASVRBUVMT-UHFFFAOYSA-N
MW267.30 g/mol
LogP2.14
Rot. Bonds5

About 3-[(N-ethyl-4-fluoroanilino)methyl]oxolane-3-carboxylic acid

3-[(N-ethyl-4-fluoroanilino)methyl]oxolane-3-carboxylic acid (PubChem CID 55055746) has the molecular formula C14H18FNO3 and a molecular weight of 267.30 g/mol. Its IUPAC name is 3-[(N-ethyl-4-fluoroanilino)methyl]oxolane-3-carboxylic acid.

Molecular Properties

Compound Name3-[(N-ethyl-4-fluoroanilino)methyl]oxolane-3-carboxylic acid
PubChem CID55055746
Molecular FormulaC14H18FNO3
Molecular Weight267.30 g/mol
Exact Mass267.13
IUPAC Name3-[(N-ethyl-4-fluoroanilino)methyl]oxolane-3-carboxylic acid
SMILESCCN(CC1(C(=O)O)CCOC1)c1ccc(F)cc1
InChIInChI=1S/C14H18FNO3/c1-2-16(12-5-3-11(15)4-6-12)9-14(13(17)18)7-8-19-10-14/h3-6H,2,7-10H2,1H3,(H,17,18)
InChIKeyUWBHGASVRBUVMT-UHFFFAOYSA-N
XLogP2.14
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.30
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[(N-ethyl-4-fluoroanilino)methyl]oxolane-3-carboxylic acid?
The IUPAC name of 3-[(N-ethyl-4-fluoroanilino)methyl]oxolane-3-carboxylic acid (CID 55055746) is 3-[(N-ethyl-4-fluoroanilino)methyl]oxolane-3-carboxylic acid.
What is the SMILES notation for 3-[(N-ethyl-4-fluoroanilino)methyl]oxolane-3-carboxylic acid?
The canonical SMILES for 3-[(N-ethyl-4-fluoroanilino)methyl]oxolane-3-carboxylic acid is CCN(CC1(C(=O)O)CCOC1)c1ccc(F)cc1.
What is the InChIKey of 3-[(N-ethyl-4-fluoroanilino)methyl]oxolane-3-carboxylic acid?
The InChIKey is UWBHGASVRBUVMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18FNO3/c1-2-16(12-5-3-11(15)4-6-12)9-14(13(17)18)7-8-19-10-14/h3-6H,2,7-10H2,1H3,(H,17,18).
What are the key properties of 3-[(N-ethyl-4-fluoroanilino)methyl]oxolane-3-carboxylic acid?
3-[(N-ethyl-4-fluoroanilino)methyl]oxolane-3-carboxylic acid has a molecular weight of 267.30 g/mol, XLogP of 2.14, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(N-ethyl-4-fluoroanilino)methyl]oxolane-3-carboxylic acid is sourced from PubChem (CID 55055746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).