4-[1-(3,4-difluorophenyl)ethyl]morpholine-2-carboxylic acid

C13H15F2NO3 — CID 65067562

IUPAC4-[1-(3,4-difluorophenyl)ethyl]morpholine-2-carboxylic acid
SMILESCC(c1ccc(F)c(F)c1)N1CCOC(C(=O)O)C1
InChIInChI=1S/C13H15F2NO3/c1-8(9-2-3-10(14)11(15)6-9)16-4-5-19-12(7-16)13(17)18/h2-3,6,8,12H,4-5,7H2,1H3,(H,17,18)
InChIKeyLKECWKPCQIBNQS-UHFFFAOYSA-N
MW271.26 g/mol
LogP1.81
Rot. Bonds3

About 4-[1-(3,4-difluorophenyl)ethyl]morpholine-2-carboxylic acid

4-[1-(3,4-difluorophenyl)ethyl]morpholine-2-carboxylic acid (PubChem CID 65067562) has the molecular formula C13H15F2NO3 and a molecular weight of 271.26 g/mol. Its IUPAC name is 4-[1-(3,4-difluorophenyl)ethyl]morpholine-2-carboxylic acid.

Molecular Properties

Compound Name4-[1-(3,4-difluorophenyl)ethyl]morpholine-2-carboxylic acid
PubChem CID65067562
Molecular FormulaC13H15F2NO3
Molecular Weight271.26 g/mol
Exact Mass271.10
IUPAC Name4-[1-(3,4-difluorophenyl)ethyl]morpholine-2-carboxylic acid
SMILESCC(c1ccc(F)c(F)c1)N1CCOC(C(=O)O)C1
InChIInChI=1S/C13H15F2NO3/c1-8(9-2-3-10(14)11(15)6-9)16-4-5-19-12(7-16)13(17)18/h2-3,6,8,12H,4-5,7H2,1H3,(H,17,18)
InChIKeyLKECWKPCQIBNQS-UHFFFAOYSA-N
XLogP1.81
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.26
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-(2-adamantyl)-4-[1-(3,4-difluorophenyl)ethyl]morpholine-2-carboxamide
CID 66555578
4-[1-(4-tert-butylphenyl)ethyl]morpholine-2-carboxylic acid
CID 65067070
(2S)-4-[(1R)-1-(4-tert-butylphenyl)ethyl]morpholine-2-carboxylic acid
CID 129371945
4-[1-[4-(2-methylpropyl)phenyl]ethyl]morpholine-2-carboxylic acid
CID 65067615
4-[1-(2-fluorophenyl)ethyl]morpholine-2-carboxylic acid
CID 65067273
4-[1-(4-methyl-3-nitrophenyl)ethyl]morpholine-2-carboxylic acid
CID 65067117
[4-[1-(3,4-difluorophenyl)ethyl]morpholin-2-yl]methanamine;hydrochloride
CID 85086626
phenyl-[(2R)-4-[(1S)-1-phenylethyl]morpholin-2-yl]methanone
CID 71094651
cyclopropyl-[(2R)-4-[(1S)-1-(4-propan-2-ylphenyl)ethyl]morpholin-2-yl]methanone
CID 124737738
1-[1-[1-(3,4-difluorophenyl)ethyl]pyrrolidin-3-yl]ethanol
CID 110019990
2-[4-[1-(3,4-difluorophenyl)ethyl]piperazin-1-yl]acetic acid
CID 65055580
2-[[4-[1-(3-fluoro-4-methylsulfanylphenyl)ethyl]morpholin-2-yl]methyl-methylamino]acetic acid
CID 122043621

Frequently Asked Questions

What is the IUPAC name of 4-[1-(3,4-difluorophenyl)ethyl]morpholine-2-carboxylic acid?
The IUPAC name of 4-[1-(3,4-difluorophenyl)ethyl]morpholine-2-carboxylic acid (CID 65067562) is 4-[1-(3,4-difluorophenyl)ethyl]morpholine-2-carboxylic acid.
What is the SMILES notation for 4-[1-(3,4-difluorophenyl)ethyl]morpholine-2-carboxylic acid?
The canonical SMILES for 4-[1-(3,4-difluorophenyl)ethyl]morpholine-2-carboxylic acid is CC(c1ccc(F)c(F)c1)N1CCOC(C(=O)O)C1.
What is the InChIKey of 4-[1-(3,4-difluorophenyl)ethyl]morpholine-2-carboxylic acid?
The InChIKey is LKECWKPCQIBNQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F2NO3/c1-8(9-2-3-10(14)11(15)6-9)16-4-5-19-12(7-16)13(17)18/h2-3,6,8,12H,4-5,7H2,1H3,(H,17,18).
What are the key properties of 4-[1-(3,4-difluorophenyl)ethyl]morpholine-2-carboxylic acid?
4-[1-(3,4-difluorophenyl)ethyl]morpholine-2-carboxylic acid has a molecular weight of 271.26 g/mol, XLogP of 1.81, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(3,4-difluorophenyl)ethyl]morpholine-2-carboxylic acid is sourced from PubChem (CID 65067562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).