(2R)-2-[4-fluoro-3-nitro-5-(trifluoromethyl)phenyl]-2-methylmorpholine

C12H12F4N2O3 — CID 170319469

IUPAC(2R)-2-[4-fluoro-3-nitro-5-(trifluoromethyl)phenyl]-2-methylmorpholine
SMILESC[C@@]1(c2cc([N+](=O)[O-])c(F)c(C(F)(F)F)c2)CNCCO1
InChIInChI=1S/C12H12F4N2O3/c1-11(6-17-2-3-21-11)7-4-8(12(14,15)16)10(13)9(5-7)18(19)20/h4-5,17H,2-3,6H2,1H3/t11-/m0/s1
InChIKeyUBGUXRGUGFJBLM-NSHDSACASA-N
MW308.23 g/mol
LogP2.59
Rot. Bonds2

About (2R)-2-[4-fluoro-3-nitro-5-(trifluoromethyl)phenyl]-2-methylmorpholine

(2R)-2-[4-fluoro-3-nitro-5-(trifluoromethyl)phenyl]-2-methylmorpholine (PubChem CID 170319469) has the molecular formula C12H12F4N2O3 and a molecular weight of 308.23 g/mol. Its IUPAC name is (2R)-2-[4-fluoro-3-nitro-5-(trifluoromethyl)phenyl]-2-methylmorpholine.

Molecular Properties

Compound Name(2R)-2-[4-fluoro-3-nitro-5-(trifluoromethyl)phenyl]-2-methylmorpholine
PubChem CID170319469
Molecular FormulaC12H12F4N2O3
Molecular Weight308.23 g/mol
Exact Mass308.08
IUPAC Name(2R)-2-[4-fluoro-3-nitro-5-(trifluoromethyl)phenyl]-2-methylmorpholine
SMILESC[C@@]1(c2cc([N+](=O)[O-])c(F)c(C(F)(F)F)c2)CNCCO1
InChIInChI=1S/C12H12F4N2O3/c1-11(6-17-2-3-21-11)7-4-8(12(14,15)16)10(13)9(5-7)18(19)20/h4-5,17H,2-3,6H2,1H3/t11-/m0/s1
InChIKeyUBGUXRGUGFJBLM-NSHDSACASA-N
XLogP2.59
TPSA64.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.23
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[4-fluoro-3-nitro-5-(trifluoromethyl)phenyl]-2-methylmorpholine?
The IUPAC name of (2R)-2-[4-fluoro-3-nitro-5-(trifluoromethyl)phenyl]-2-methylmorpholine (CID 170319469) is (2R)-2-[4-fluoro-3-nitro-5-(trifluoromethyl)phenyl]-2-methylmorpholine.
What is the SMILES notation for (2R)-2-[4-fluoro-3-nitro-5-(trifluoromethyl)phenyl]-2-methylmorpholine?
The canonical SMILES for (2R)-2-[4-fluoro-3-nitro-5-(trifluoromethyl)phenyl]-2-methylmorpholine is C[C@@]1(c2cc([N+](=O)[O-])c(F)c(C(F)(F)F)c2)CNCCO1.
What is the InChIKey of (2R)-2-[4-fluoro-3-nitro-5-(trifluoromethyl)phenyl]-2-methylmorpholine?
The InChIKey is UBGUXRGUGFJBLM-NSHDSACASA-N. The full InChI is InChI=1S/C12H12F4N2O3/c1-11(6-17-2-3-21-11)7-4-8(12(14,15)16)10(13)9(5-7)18(19)20/h4-5,17H,2-3,6H2,1H3/t11-/m0/s1.
What are the key properties of (2R)-2-[4-fluoro-3-nitro-5-(trifluoromethyl)phenyl]-2-methylmorpholine?
(2R)-2-[4-fluoro-3-nitro-5-(trifluoromethyl)phenyl]-2-methylmorpholine has a molecular weight of 308.23 g/mol, XLogP of 2.59, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[4-fluoro-3-nitro-5-(trifluoromethyl)phenyl]-2-methylmorpholine is sourced from PubChem (CID 170319469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).