4-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-2,3,5-trifluorobenzoic acid

C13H14F3NO3 — CID 98041521

IUPAC4-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-2,3,5-trifluorobenzoic acid
SMILESC[C@@H]1CN(c2c(F)cc(C(=O)O)c(F)c2F)C[C@@H](C)O1
InChIInChI=1S/C13H14F3NO3/c1-6-4-17(5-7(2)20-6)12-9(14)3-8(13(18)19)10(15)11(12)16/h3,6-7H,4-5H2,1-2H3,(H,18,19)/t6-,7-/m1/s1
InChIKeyYZNCHJJWKJWFKV-RNFRBKRXSA-N
MW289.25 g/mol
LogP2.42
Rot. Bonds2

About 4-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-2,3,5-trifluorobenzoic acid

4-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-2,3,5-trifluorobenzoic acid (PubChem CID 98041521) has the molecular formula C13H14F3NO3 and a molecular weight of 289.25 g/mol. Its IUPAC name is 4-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-2,3,5-trifluorobenzoic acid.

Molecular Properties

Compound Name4-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-2,3,5-trifluorobenzoic acid
PubChem CID98041521
Molecular FormulaC13H14F3NO3
Molecular Weight289.25 g/mol
Exact Mass289.09
IUPAC Name4-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-2,3,5-trifluorobenzoic acid
SMILESC[C@@H]1CN(c2c(F)cc(C(=O)O)c(F)c2F)C[C@@H](C)O1
InChIInChI=1S/C13H14F3NO3/c1-6-4-17(5-7(2)20-6)12-9(14)3-8(13(18)19)10(15)11(12)16/h3,6-7H,4-5H2,1-2H3,(H,18,19)/t6-,7-/m1/s1
InChIKeyYZNCHJJWKJWFKV-RNFRBKRXSA-N
XLogP2.42
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.25
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

5-(5,5-dimethyl-1,3-dioxan-2-yl)-4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2,3-difluorobenzoic acid
CID 86336931
(2S)-6-(2,6-dimethylmorpholin-4-yl)-7-fluoro-2-methyl-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid
CID 86573517
(2S,6R)-4-(4-ethyl-2,6-difluorophenyl)-2,6-dimethylmorpholine
CID 59545402
3-[4-(2,6-dimethylmorpholin-4-yl)-2,3-difluoro-5-(hydroxymethyl)phenyl]propanoic acid
CID 91527245
4-(2,6-dimethylmorpholin-4-yl)-2,3-difluoro-5-(hydroxymethyl)-6-sulfanylbenzoic acid
CID 87764400
[4-(2,6-dimethylmorpholin-4-yl)-3,5-difluorophenyl]methanamine
CID 63051244
methyl 4-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-2,5-difluorobenzoate
CID 98041526
3-[4-(2,6-dimethylmorpholin-4-yl)-2,3-difluoro-5-formylphenyl]propanoic acid
CID 91525109
4-(4-bromo-2-fluoro-6-methylphenyl)-2,6-dimethylmorpholine
CID 170064887
N-[[4-(2,6-dimethylmorpholin-4-yl)-3,5-difluorophenyl]methyl]ethanamine
CID 63051412
5-(2,6-dimethylmorpholin-4-yl)sulfonyl-2-fluorobenzoic acid
CID 43078608
1-[4-(2,6-dimethylmorpholin-4-yl)-3,5-difluorophenyl]-N-methylmethanamine
CID 63051245

Frequently Asked Questions

What is the IUPAC name of 4-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-2,3,5-trifluorobenzoic acid?
The IUPAC name of 4-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-2,3,5-trifluorobenzoic acid (CID 98041521) is 4-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-2,3,5-trifluorobenzoic acid.
What is the SMILES notation for 4-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-2,3,5-trifluorobenzoic acid?
The canonical SMILES for 4-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-2,3,5-trifluorobenzoic acid is C[C@@H]1CN(c2c(F)cc(C(=O)O)c(F)c2F)C[C@@H](C)O1.
What is the InChIKey of 4-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-2,3,5-trifluorobenzoic acid?
The InChIKey is YZNCHJJWKJWFKV-RNFRBKRXSA-N. The full InChI is InChI=1S/C13H14F3NO3/c1-6-4-17(5-7(2)20-6)12-9(14)3-8(13(18)19)10(15)11(12)16/h3,6-7H,4-5H2,1-2H3,(H,18,19)/t6-,7-/m1/s1.
What are the key properties of 4-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-2,3,5-trifluorobenzoic acid?
4-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-2,3,5-trifluorobenzoic acid has a molecular weight of 289.25 g/mol, XLogP of 2.42, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-2,3,5-trifluorobenzoic acid is sourced from PubChem (CID 98041521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).