4-[(4-fluoro-N-methylanilino)methyl]oxane-4-carboxylic acid

C14H18FNO3 — CID 55067008

IUPAC4-[(4-fluoro-N-methylanilino)methyl]oxane-4-carboxylic acid
SMILESCN(CC1(C(=O)O)CCOCC1)c1ccc(F)cc1
InChIInChI=1S/C14H18FNO3/c1-16(12-4-2-11(15)3-5-12)10-14(13(17)18)6-8-19-9-7-14/h2-5H,6-10H2,1H3,(H,17,18)
InChIKeyJASXTFFEDVGNRD-UHFFFAOYSA-N
MW267.30 g/mol
LogP2.14
Rot. Bonds4

About 4-[(4-fluoro-N-methylanilino)methyl]oxane-4-carboxylic acid

4-[(4-fluoro-N-methylanilino)methyl]oxane-4-carboxylic acid (PubChem CID 55067008) has the molecular formula C14H18FNO3 and a molecular weight of 267.30 g/mol. Its IUPAC name is 4-[(4-fluoro-N-methylanilino)methyl]oxane-4-carboxylic acid.

Molecular Properties

Compound Name4-[(4-fluoro-N-methylanilino)methyl]oxane-4-carboxylic acid
PubChem CID55067008
Molecular FormulaC14H18FNO3
Molecular Weight267.30 g/mol
Exact Mass267.13
IUPAC Name4-[(4-fluoro-N-methylanilino)methyl]oxane-4-carboxylic acid
SMILESCN(CC1(C(=O)O)CCOCC1)c1ccc(F)cc1
InChIInChI=1S/C14H18FNO3/c1-16(12-4-2-11(15)3-5-12)10-14(13(17)18)6-8-19-9-7-14/h2-5H,6-10H2,1H3,(H,17,18)
InChIKeyJASXTFFEDVGNRD-UHFFFAOYSA-N
XLogP2.14
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
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 4-[(4-fluoro-N-methylanilino)methyl]oxane-4-carboxylic acid?
The IUPAC name of 4-[(4-fluoro-N-methylanilino)methyl]oxane-4-carboxylic acid (CID 55067008) is 4-[(4-fluoro-N-methylanilino)methyl]oxane-4-carboxylic acid.
What is the SMILES notation for 4-[(4-fluoro-N-methylanilino)methyl]oxane-4-carboxylic acid?
The canonical SMILES for 4-[(4-fluoro-N-methylanilino)methyl]oxane-4-carboxylic acid is CN(CC1(C(=O)O)CCOCC1)c1ccc(F)cc1.
What is the InChIKey of 4-[(4-fluoro-N-methylanilino)methyl]oxane-4-carboxylic acid?
The InChIKey is JASXTFFEDVGNRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18FNO3/c1-16(12-4-2-11(15)3-5-12)10-14(13(17)18)6-8-19-9-7-14/h2-5H,6-10H2,1H3,(H,17,18).
What are the key properties of 4-[(4-fluoro-N-methylanilino)methyl]oxane-4-carboxylic acid?
4-[(4-fluoro-N-methylanilino)methyl]oxane-4-carboxylic acid has a molecular weight of 267.30 g/mol, XLogP of 2.14, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-fluoro-N-methylanilino)methyl]oxane-4-carboxylic acid is sourced from PubChem (CID 55067008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).