(3-amino-2,5-difluorophenyl)-[3-(hydroxymethyl)morpholin-4-yl]methanone

C12H14F2N2O3 — CID 107121481

IUPAC(3-amino-2,5-difluorophenyl)-[3-(hydroxymethyl)morpholin-4-yl]methanone
SMILESNc1cc(F)cc(C(=O)N2CCOCC2CO)c1F
InChIInChI=1S/C12H14F2N2O3/c13-7-3-9(11(14)10(15)4-7)12(18)16-1-2-19-6-8(16)5-17/h3-4,8,17H,1-2,5-6,15H2
InChIKeyMHMMCFKWMBTDMI-UHFFFAOYSA-N
MW272.25 g/mol
LogP0.38
Rot. Bonds2

About (3-amino-2,5-difluorophenyl)-[3-(hydroxymethyl)morpholin-4-yl]methanone

(3-amino-2,5-difluorophenyl)-[3-(hydroxymethyl)morpholin-4-yl]methanone (PubChem CID 107121481) has the molecular formula C12H14F2N2O3 and a molecular weight of 272.25 g/mol. Its IUPAC name is (3-amino-2,5-difluorophenyl)-[3-(hydroxymethyl)morpholin-4-yl]methanone.

Molecular Properties

Compound Name(3-amino-2,5-difluorophenyl)-[3-(hydroxymethyl)morpholin-4-yl]methanone
PubChem CID107121481
Molecular FormulaC12H14F2N2O3
Molecular Weight272.25 g/mol
Exact Mass272.10
IUPAC Name(3-amino-2,5-difluorophenyl)-[3-(hydroxymethyl)morpholin-4-yl]methanone
SMILESNc1cc(F)cc(C(=O)N2CCOCC2CO)c1F
InChIInChI=1S/C12H14F2N2O3/c13-7-3-9(11(14)10(15)4-7)12(18)16-1-2-19-6-8(16)5-17/h3-4,8,17H,1-2,5-6,15H2
InChIKeyMHMMCFKWMBTDMI-UHFFFAOYSA-N
XLogP0.38
TPSA75.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.25
LogP ≤ 50.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2-chloro-4-fluorophenyl)-[(3R)-3-(hydroxymethyl)morpholin-4-yl]methanone
CID 97040195
(2-fluorophenyl)-[3-(hydroxymethyl)morpholin-4-yl]methanone
CID 69058576
(2,5-dibromophenyl)-[3-(hydroxymethyl)morpholin-4-yl]methanone
CID 114373014
(2-chloro-4-methylphenyl)-[3-(hydroxymethyl)morpholin-4-yl]methanone
CID 106861970
[3,5-bis(trifluoromethyl)phenyl]-[3-(hydroxymethyl)morpholin-4-yl]methanone
CID 71785811
[3,5-bis(trifluoromethyl)phenyl]-[(3S)-3-(hydroxymethyl)morpholin-4-yl]methanone
CID 97040164
2-[2-[3-(hydroxymethyl)morpholine-4-carbonyl]phenyl]acetic acid
CID 166772200
[(3R)-3-(hydroxymethyl)morpholin-4-yl]-phenylmethanone;hydrochloride
CID 118953500
(3-amino-2,5-difluorophenyl)-[2-(hydroxymethyl)-6-methylmorpholin-4-yl]methanone
CID 107121539
3-amino-2,5-difluoro-N-(oxolan-3-yl)benzamide
CID 107121271
[3-(hydroxymethyl)morpholin-4-yl]-(3-methoxy-1-methylpyrazol-4-yl)methanone
CID 71785828
2-[4-(4-fluoro-2-hydroxybenzoyl)morpholin-3-yl]acetic acid
CID 107013727

Frequently Asked Questions

What is the IUPAC name of (3-amino-2,5-difluorophenyl)-[3-(hydroxymethyl)morpholin-4-yl]methanone?
The IUPAC name of (3-amino-2,5-difluorophenyl)-[3-(hydroxymethyl)morpholin-4-yl]methanone (CID 107121481) is (3-amino-2,5-difluorophenyl)-[3-(hydroxymethyl)morpholin-4-yl]methanone.
What is the SMILES notation for (3-amino-2,5-difluorophenyl)-[3-(hydroxymethyl)morpholin-4-yl]methanone?
The canonical SMILES for (3-amino-2,5-difluorophenyl)-[3-(hydroxymethyl)morpholin-4-yl]methanone is Nc1cc(F)cc(C(=O)N2CCOCC2CO)c1F.
What is the InChIKey of (3-amino-2,5-difluorophenyl)-[3-(hydroxymethyl)morpholin-4-yl]methanone?
The InChIKey is MHMMCFKWMBTDMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F2N2O3/c13-7-3-9(11(14)10(15)4-7)12(18)16-1-2-19-6-8(16)5-17/h3-4,8,17H,1-2,5-6,15H2.
What are the key properties of (3-amino-2,5-difluorophenyl)-[3-(hydroxymethyl)morpholin-4-yl]methanone?
(3-amino-2,5-difluorophenyl)-[3-(hydroxymethyl)morpholin-4-yl]methanone has a molecular weight of 272.25 g/mol, XLogP of 0.38, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-amino-2,5-difluorophenyl)-[3-(hydroxymethyl)morpholin-4-yl]methanone is sourced from PubChem (CID 107121481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).