(2R,3S)-N-(3,5-difluoro-4-iodophenyl)-2-methylmorpholine-3-carboxamide;hydrochloride

C12H14ClF2IN2O2 — CID 120929742

IUPAC(2R,3S)-N-(3,5-difluoro-4-iodophenyl)-2-methylmorpholine-3-carboxamide;hydrochloride
SMILESC[C@H]1OCCN[C@@H]1C(=O)Nc1cc(F)c(I)c(F)c1.Cl
InChIInChI=1S/C12H13F2IN2O2.ClH/c1-6-11(16-2-3-19-6)12(18)17-7-4-8(13)10(15)9(14)5-7;/h4-6,11,16H,2-3H2,1H3,(H,17,18);1H/t6-,11+;/m1./s1
InChIKeyHHUBNNNIDHSHPA-MMAOGJFZSA-N
MW418.61 g/mol
LogP2.31
Rot. Bonds2

About (2R,3S)-N-(3,5-difluoro-4-iodophenyl)-2-methylmorpholine-3-carboxamide;hydrochloride

(2R,3S)-N-(3,5-difluoro-4-iodophenyl)-2-methylmorpholine-3-carboxamide;hydrochloride (PubChem CID 120929742) has the molecular formula C12H14ClF2IN2O2 and a molecular weight of 418.61 g/mol. Its IUPAC name is (2R,3S)-N-(3,5-difluoro-4-iodophenyl)-2-methylmorpholine-3-carboxamide;hydrochloride.

Molecular Properties

Compound Name(2R,3S)-N-(3,5-difluoro-4-iodophenyl)-2-methylmorpholine-3-carboxamide;hydrochloride
PubChem CID120929742
Molecular FormulaC12H14ClF2IN2O2
Molecular Weight418.61 g/mol
Exact Mass417.98
IUPAC Name(2R,3S)-N-(3,5-difluoro-4-iodophenyl)-2-methylmorpholine-3-carboxamide;hydrochloride
SMILESC[C@H]1OCCN[C@@H]1C(=O)Nc1cc(F)c(I)c(F)c1.Cl
InChIInChI=1S/C12H13F2IN2O2.ClH/c1-6-11(16-2-3-19-6)12(18)17-7-4-8(13)10(15)9(14)5-7;/h4-6,11,16H,2-3H2,1H3,(H,17,18);1H/t6-,11+;/m1./s1
InChIKeyHHUBNNNIDHSHPA-MMAOGJFZSA-N
XLogP2.31
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.61
LogP ≤ 52.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

(2R,3S)-N-(4-iodophenyl)-2-methylmorpholine-3-carboxamide;hydrochloride
CID 120917297
(2R,3S)-N-(3-bromo-4-fluorophenyl)-2-methylmorpholine-3-carboxamide;hydrochloride
CID 120922063
(2R,3S)-N-(4-ethoxy-3-fluorophenyl)-2-methylmorpholine-3-carboxamide
CID 120926803
(2R,3S)-N-(4-acetamidophenyl)-2-methylmorpholine-3-carboxamide
CID 120916743
(2R,3S)-N-[4-fluoro-3-(methanesulfonamido)phenyl]-2-methylmorpholine-3-carboxamide;hydrochloride
CID 120921201
(2R,3S)-N-[3-(dimethylcarbamoyl)-4-fluorophenyl]-2-methylmorpholine-3-carboxamide
CID 120934412
N-(3,5-difluoro-4-iodophenyl)morpholine-3-carboxamide;hydrochloride
CID 119764589
(2R,3S)-2-methyl-N-[3-(trifluoromethyl)phenyl]morpholine-3-carboxamide;hydrochloride
CID 120917101
N-(3,5-difluoro-4-iodophenyl)morpholine-3-carboxamide
CID 119764590
(2R,3S)-N-[4-(difluoromethoxy)phenyl]-2-methylmorpholine-3-carboxamide;hydrochloride
CID 120917827
(2R,3S)-N-[4-bromo-3-(trifluoromethyl)phenyl]-2-methylmorpholine-3-carboxamide
CID 120918025
(2R,3S)-2-methyl-N-[3-(trifluoromethoxy)phenyl]morpholine-3-carboxamide;hydrochloride
CID 120921232

Frequently Asked Questions

What is the IUPAC name of (2R,3S)-N-(3,5-difluoro-4-iodophenyl)-2-methylmorpholine-3-carboxamide;hydrochloride?
The IUPAC name of (2R,3S)-N-(3,5-difluoro-4-iodophenyl)-2-methylmorpholine-3-carboxamide;hydrochloride (CID 120929742) is (2R,3S)-N-(3,5-difluoro-4-iodophenyl)-2-methylmorpholine-3-carboxamide;hydrochloride.
What is the SMILES notation for (2R,3S)-N-(3,5-difluoro-4-iodophenyl)-2-methylmorpholine-3-carboxamide;hydrochloride?
The canonical SMILES for (2R,3S)-N-(3,5-difluoro-4-iodophenyl)-2-methylmorpholine-3-carboxamide;hydrochloride is C[C@H]1OCCN[C@@H]1C(=O)Nc1cc(F)c(I)c(F)c1.Cl.
What is the InChIKey of (2R,3S)-N-(3,5-difluoro-4-iodophenyl)-2-methylmorpholine-3-carboxamide;hydrochloride?
The InChIKey is HHUBNNNIDHSHPA-MMAOGJFZSA-N. The full InChI is InChI=1S/C12H13F2IN2O2.ClH/c1-6-11(16-2-3-19-6)12(18)17-7-4-8(13)10(15)9(14)5-7;/h4-6,11,16H,2-3H2,1H3,(H,17,18);1H/t6-,11+;/m1./s1.
What are the key properties of (2R,3S)-N-(3,5-difluoro-4-iodophenyl)-2-methylmorpholine-3-carboxamide;hydrochloride?
(2R,3S)-N-(3,5-difluoro-4-iodophenyl)-2-methylmorpholine-3-carboxamide;hydrochloride has a molecular weight of 418.61 g/mol, XLogP of 2.31, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-N-(3,5-difluoro-4-iodophenyl)-2-methylmorpholine-3-carboxamide;hydrochloride is sourced from PubChem (CID 120929742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).