(2R,3S)-2-methyl-N-[3-(2,2,3,3-tetrafluoropropoxymethyl)phenyl]morpholine-3-carboxamide;hydrochloride

C16H21ClF4N2O3 — CID 120925437

IUPAC(2R,3S)-2-methyl-N-[3-(2,2,3,3-tetrafluoropropoxymethyl)phenyl]morpholine-3-carboxamide;hydrochloride
SMILESC[C@H]1OCCN[C@@H]1C(=O)Nc1cccc(COCC(F)(F)C(F)F)c1.Cl
InChIInChI=1S/C16H20F4N2O3.ClH/c1-10-13(21-5-6-25-10)14(23)22-12-4-2-3-11(7-12)8-24-9-16(19,20)15(17)18;/h2-4,7,10,13,15,21H,5-6,8-9H2,1H3,(H,22,23);1H/t10-,13+;/m1./s1
InChIKeyRJPAAVIIWFSDJN-HTKOBJQYSA-N
MW400.80 g/mol
LogP2.84
Rot. Bonds7

About (2R,3S)-2-methyl-N-[3-(2,2,3,3-tetrafluoropropoxymethyl)phenyl]morpholine-3-carboxamide;hydrochloride

(2R,3S)-2-methyl-N-[3-(2,2,3,3-tetrafluoropropoxymethyl)phenyl]morpholine-3-carboxamide;hydrochloride (PubChem CID 120925437) has the molecular formula C16H21ClF4N2O3 and a molecular weight of 400.80 g/mol. Its IUPAC name is (2R,3S)-2-methyl-N-[3-(2,2,3,3-tetrafluoropropoxymethyl)phenyl]morpholine-3-carboxamide;hydrochloride.

Molecular Properties

Compound Name(2R,3S)-2-methyl-N-[3-(2,2,3,3-tetrafluoropropoxymethyl)phenyl]morpholine-3-carboxamide;hydrochloride
PubChem CID120925437
Molecular FormulaC16H21ClF4N2O3
Molecular Weight400.80 g/mol
Exact Mass400.12
IUPAC Name(2R,3S)-2-methyl-N-[3-(2,2,3,3-tetrafluoropropoxymethyl)phenyl]morpholine-3-carboxamide;hydrochloride
SMILESC[C@H]1OCCN[C@@H]1C(=O)Nc1cccc(COCC(F)(F)C(F)F)c1.Cl
InChIInChI=1S/C16H20F4N2O3.ClH/c1-10-13(21-5-6-25-10)14(23)22-12-4-2-3-11(7-12)8-24-9-16(19,20)15(17)18;/h2-4,7,10,13,15,21H,5-6,8-9H2,1H3,(H,22,23);1H/t10-,13+;/m1./s1
InChIKeyRJPAAVIIWFSDJN-HTKOBJQYSA-N
XLogP2.84
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.80
LogP ≤ 52.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2R,3S)-2-methyl-N-[3-(2-phenoxyethoxymethyl)phenyl]morpholine-3-carboxamide
CID 120924219
(2R,3S)-N-[3-[(3-fluorophenoxy)methyl]phenyl]-2-methylmorpholine-3-carboxamide
CID 120925527
(2R,3S)-2-methyl-N-[3-(trifluoromethyl)phenyl]morpholine-3-carboxamide;hydrochloride
CID 120917101
(2R,3S)-2-methyl-N-[3-(trifluoromethoxy)phenyl]morpholine-3-carboxamide;hydrochloride
CID 120921232
(2R,3S)-N-[3-[[ethyl-(2,2,2-trifluoroacetyl)amino]methyl]phenyl]-2-methylmorpholine-3-carboxamide
CID 120925553
(2R,3S)-N-[3-[(3-fluorophenyl)methoxy]phenyl]-2-methylmorpholine-3-carboxamide
CID 120926492
(2R,3S)-2-methyl-N-[3-(methylsulfonylmethyl)phenyl]morpholine-3-carboxamide
CID 120928654
2,6-dimethyl-N-[3-(2,2,3,3-tetrafluoropropoxymethyl)phenyl]morpholine-4-carboxamide
CID 51118828
(2R,3S)-2-methyl-N-[3-(morpholin-4-ylmethyl)phenyl]morpholine-3-carboxamide
CID 120939995
3-methyl-N-[3-(2,2,3,3-tetrafluoropropoxymethyl)phenyl]pyrrolidine-1-carboxamide
CID 86877132
(2R,3S)-2-methyl-N-[[3-(phenylmethoxymethyl)phenyl]methyl]morpholine-3-carboxamide;hydrochloride
CID 120923523
(2R,3S)-N-[4-(difluoromethoxy)phenyl]-2-methylmorpholine-3-carboxamide;hydrochloride
CID 120917827

Frequently Asked Questions

What is the IUPAC name of (2R,3S)-2-methyl-N-[3-(2,2,3,3-tetrafluoropropoxymethyl)phenyl]morpholine-3-carboxamide;hydrochloride?
The IUPAC name of (2R,3S)-2-methyl-N-[3-(2,2,3,3-tetrafluoropropoxymethyl)phenyl]morpholine-3-carboxamide;hydrochloride (CID 120925437) is (2R,3S)-2-methyl-N-[3-(2,2,3,3-tetrafluoropropoxymethyl)phenyl]morpholine-3-carboxamide;hydrochloride.
What is the SMILES notation for (2R,3S)-2-methyl-N-[3-(2,2,3,3-tetrafluoropropoxymethyl)phenyl]morpholine-3-carboxamide;hydrochloride?
The canonical SMILES for (2R,3S)-2-methyl-N-[3-(2,2,3,3-tetrafluoropropoxymethyl)phenyl]morpholine-3-carboxamide;hydrochloride is C[C@H]1OCCN[C@@H]1C(=O)Nc1cccc(COCC(F)(F)C(F)F)c1.Cl.
What is the InChIKey of (2R,3S)-2-methyl-N-[3-(2,2,3,3-tetrafluoropropoxymethyl)phenyl]morpholine-3-carboxamide;hydrochloride?
The InChIKey is RJPAAVIIWFSDJN-HTKOBJQYSA-N. The full InChI is InChI=1S/C16H20F4N2O3.ClH/c1-10-13(21-5-6-25-10)14(23)22-12-4-2-3-11(7-12)8-24-9-16(19,20)15(17)18;/h2-4,7,10,13,15,21H,5-6,8-9H2,1H3,(H,22,23);1H/t10-,13+;/m1./s1.
What are the key properties of (2R,3S)-2-methyl-N-[3-(2,2,3,3-tetrafluoropropoxymethyl)phenyl]morpholine-3-carboxamide;hydrochloride?
(2R,3S)-2-methyl-N-[3-(2,2,3,3-tetrafluoropropoxymethyl)phenyl]morpholine-3-carboxamide;hydrochloride has a molecular weight of 400.80 g/mol, XLogP of 2.84, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-2-methyl-N-[3-(2,2,3,3-tetrafluoropropoxymethyl)phenyl]morpholine-3-carboxamide;hydrochloride is sourced from PubChem (CID 120925437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).