[(2S)-2-[(1S)-1-aminoethyl]morpholin-4-yl]-(2-chloro-4,5-difluorophenyl)methanone

C13H15ClF2N2O2 — CID 99716788

IUPAC[(2S)-2-[(1S)-1-aminoethyl]morpholin-4-yl]-(2-chloro-4,5-difluorophenyl)methanone
SMILESC[C@H](N)[C@@H]1CN(C(=O)c2cc(F)c(F)cc2Cl)CCO1
InChIInChI=1S/C13H15ClF2N2O2/c1-7(17)12-6-18(2-3-20-12)13(19)8-4-10(15)11(16)5-9(8)14/h4-5,7,12H,2-3,6,17H2,1H3/t7-,12-/m0/s1
InChIKeyNOBFQGPMBKPHPR-MADCSZMMSA-N
MW304.72 g/mol
LogP1.81
Rot. Bonds2

About [(2S)-2-[(1S)-1-aminoethyl]morpholin-4-yl]-(2-chloro-4,5-difluorophenyl)methanone

[(2S)-2-[(1S)-1-aminoethyl]morpholin-4-yl]-(2-chloro-4,5-difluorophenyl)methanone (PubChem CID 99716788) has the molecular formula C13H15ClF2N2O2 and a molecular weight of 304.72 g/mol. Its IUPAC name is [(2S)-2-[(1S)-1-aminoethyl]morpholin-4-yl]-(2-chloro-4,5-difluorophenyl)methanone.

Molecular Properties

Compound Name[(2S)-2-[(1S)-1-aminoethyl]morpholin-4-yl]-(2-chloro-4,5-difluorophenyl)methanone
PubChem CID99716788
Molecular FormulaC13H15ClF2N2O2
Molecular Weight304.72 g/mol
Exact Mass304.08
IUPAC Name[(2S)-2-[(1S)-1-aminoethyl]morpholin-4-yl]-(2-chloro-4,5-difluorophenyl)methanone
SMILESC[C@H](N)[C@@H]1CN(C(=O)c2cc(F)c(F)cc2Cl)CCO1
InChIInChI=1S/C13H15ClF2N2O2/c1-7(17)12-6-18(2-3-20-12)13(19)8-4-10(15)11(16)5-9(8)14/h4-5,7,12H,2-3,6,17H2,1H3/t7-,12-/m0/s1
InChIKeyNOBFQGPMBKPHPR-MADCSZMMSA-N
XLogP1.81
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.72
LogP ≤ 51.81
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

[2-(1-aminoethyl)morpholin-4-yl]-(2-chloro-4-fluorophenyl)methanone;hydrochloride
CID 86780110
[2-(1-aminoethyl)morpholin-4-yl]-(2-bromo-4-chlorophenyl)methanone
CID 103807821
[(2S)-2-[(1S)-1-aminoethyl]morpholin-4-yl]-(2,3-dichlorophenyl)methanone
CID 98010838
[2-(1-aminoethyl)morpholin-4-yl]-(3,5-difluorophenyl)methanone
CID 81483994
[2-(1-aminoethyl)morpholin-4-yl]-(5-chloro-2-methoxyphenyl)methanone
CID 81484092
[2-(1-aminoethyl)morpholin-4-yl]-(2-fluoro-4-methoxyphenyl)methanone
CID 103807823
[2-(1-aminoethyl)morpholin-4-yl]-(2-bromo-5-fluorophenyl)methanone
CID 81485236
[2-(1-aminoethyl)morpholin-4-yl]-(2-methylsulfanylphenyl)methanone
CID 81484165
[2-(1-aminoethyl)morpholin-4-yl]-(3-bromo-2-fluorophenyl)methanone
CID 107956289
[2-(1-aminoethyl)morpholin-4-yl]-(3,6-dimethylpyridazin-4-yl)methanone
CID 104671724
[2-(1-aminoethyl)morpholin-4-yl]-(3-chlorothiophen-2-yl)methanone
CID 115315137
[2-(1-aminoethyl)morpholin-4-yl]-(4-fluoro-2-nitrophenyl)methanone
CID 115737892

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-[(1S)-1-aminoethyl]morpholin-4-yl]-(2-chloro-4,5-difluorophenyl)methanone?
The IUPAC name of [(2S)-2-[(1S)-1-aminoethyl]morpholin-4-yl]-(2-chloro-4,5-difluorophenyl)methanone (CID 99716788) is [(2S)-2-[(1S)-1-aminoethyl]morpholin-4-yl]-(2-chloro-4,5-difluorophenyl)methanone.
What is the SMILES notation for [(2S)-2-[(1S)-1-aminoethyl]morpholin-4-yl]-(2-chloro-4,5-difluorophenyl)methanone?
The canonical SMILES for [(2S)-2-[(1S)-1-aminoethyl]morpholin-4-yl]-(2-chloro-4,5-difluorophenyl)methanone is C[C@H](N)[C@@H]1CN(C(=O)c2cc(F)c(F)cc2Cl)CCO1.
What is the InChIKey of [(2S)-2-[(1S)-1-aminoethyl]morpholin-4-yl]-(2-chloro-4,5-difluorophenyl)methanone?
The InChIKey is NOBFQGPMBKPHPR-MADCSZMMSA-N. The full InChI is InChI=1S/C13H15ClF2N2O2/c1-7(17)12-6-18(2-3-20-12)13(19)8-4-10(15)11(16)5-9(8)14/h4-5,7,12H,2-3,6,17H2,1H3/t7-,12-/m0/s1.
What are the key properties of [(2S)-2-[(1S)-1-aminoethyl]morpholin-4-yl]-(2-chloro-4,5-difluorophenyl)methanone?
[(2S)-2-[(1S)-1-aminoethyl]morpholin-4-yl]-(2-chloro-4,5-difluorophenyl)methanone has a molecular weight of 304.72 g/mol, XLogP of 1.81, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-[(1S)-1-aminoethyl]morpholin-4-yl]-(2-chloro-4,5-difluorophenyl)methanone is sourced from PubChem (CID 99716788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).