4-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]morpholine-2-carboxylic acid

C13H13F4NO3 — CID 115351310

IUPAC4-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]morpholine-2-carboxylic acid
SMILESO=C(O)C1CN(Cc2cc(F)cc(C(F)(F)F)c2)CCO1
InChIInChI=1S/C13H13F4NO3/c14-10-4-8(3-9(5-10)13(15,16)17)6-18-1-2-21-11(7-18)12(19)20/h3-5,11H,1-2,6-7H2,(H,19,20)
InChIKeyQIMMRDMRDBUHOG-UHFFFAOYSA-N
MW307.24 g/mol
LogP2.13
Rot. Bonds3

About 4-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]morpholine-2-carboxylic acid

4-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]morpholine-2-carboxylic acid (PubChem CID 115351310) has the molecular formula C13H13F4NO3 and a molecular weight of 307.24 g/mol. Its IUPAC name is 4-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]morpholine-2-carboxylic acid.

Molecular Properties

Compound Name4-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]morpholine-2-carboxylic acid
PubChem CID115351310
Molecular FormulaC13H13F4NO3
Molecular Weight307.24 g/mol
Exact Mass307.08
IUPAC Name4-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]morpholine-2-carboxylic acid
SMILESO=C(O)C1CN(Cc2cc(F)cc(C(F)(F)F)c2)CCO1
InChIInChI=1S/C13H13F4NO3/c14-10-4-8(3-9(5-10)13(15,16)17)6-18-1-2-21-11(7-18)12(19)20/h3-5,11H,1-2,6-7H2,(H,19,20)
InChIKeyQIMMRDMRDBUHOG-UHFFFAOYSA-N
XLogP2.13
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.24
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[4-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]morpholin-2-yl]methanamine
CID 114393433
4-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]morpholine
CID 178059830
4-[(4-fluoro-3-methylphenyl)methyl]morpholine-2-carboxylic acid
CID 65067073
4-(pyrimidin-2-ylmethyl)morpholine-2-carboxylic acid
CID 62699016
4-[(5-methyl-3-pyridinyl)methyl]morpholine-2-carboxylic acid
CID 102877444
(2R)-4-[[1-(3-fluorophenyl)pyrazol-4-yl]methyl]morpholine-2-carboxylic acid
CID 125442464
methyl 4-[[3-(aminomethyl)-5-fluorophenyl]methyl]morpholine-2-carboxylate
CID 115533840
(2S)-4-[(4-methoxyphenyl)methyl]morpholine-2-carboxylic acid
CID 51441015
(2R)-4-[(4-methoxyphenyl)methyl]morpholine-2-carboxylic acid
CID 51441017
thiomorpholin-4-yl-[4-[[4-(trifluoromethyl)phenyl]methyl]morpholin-2-yl]methanone
CID 146078359
(2S)-4-[4-(trifluoromethyl)-2-pyridinyl]morpholine-2-carboxylic acid
CID 97108044
[4-[(3-fluorophenyl)methyl]morpholin-2-yl]-pyrrolidin-1-ylmethanone
CID 155800439

Frequently Asked Questions

What is the IUPAC name of 4-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]morpholine-2-carboxylic acid?
The IUPAC name of 4-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]morpholine-2-carboxylic acid (CID 115351310) is 4-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]morpholine-2-carboxylic acid.
What is the SMILES notation for 4-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]morpholine-2-carboxylic acid?
The canonical SMILES for 4-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]morpholine-2-carboxylic acid is O=C(O)C1CN(Cc2cc(F)cc(C(F)(F)F)c2)CCO1.
What is the InChIKey of 4-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]morpholine-2-carboxylic acid?
The InChIKey is QIMMRDMRDBUHOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F4NO3/c14-10-4-8(3-9(5-10)13(15,16)17)6-18-1-2-21-11(7-18)12(19)20/h3-5,11H,1-2,6-7H2,(H,19,20).
What are the key properties of 4-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]morpholine-2-carboxylic acid?
4-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]morpholine-2-carboxylic acid has a molecular weight of 307.24 g/mol, XLogP of 2.13, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]morpholine-2-carboxylic acid is sourced from PubChem (CID 115351310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).