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

C12H12F4N2O3 — CID 162358210

IUPAC(2R)-4-[4-fluoro-3-nitro-5-(trifluoromethyl)phenyl]-2-methylmorpholine
SMILESC[C@@H]1CN(c2cc([N+](=O)[O-])c(F)c(C(F)(F)F)c2)CCO1
InChIInChI=1S/C12H12F4N2O3/c1-7-6-17(2-3-21-7)8-4-9(12(14,15)16)11(13)10(5-8)18(19)20/h4-5,7H,2-3,6H2,1H3/t7-/m1/s1
InChIKeyCRQFYQUZELUVNT-SSDOTTSWSA-N
MW308.23 g/mol
LogP2.98
Rot. Bonds2

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

(2R)-4-[4-fluoro-3-nitro-5-(trifluoromethyl)phenyl]-2-methylmorpholine (PubChem CID 162358210) has the molecular formula C12H12F4N2O3 and a molecular weight of 308.23 g/mol. Its IUPAC name is (2R)-4-[4-fluoro-3-nitro-5-(trifluoromethyl)phenyl]-2-methylmorpholine.

Molecular Properties

Compound Name(2R)-4-[4-fluoro-3-nitro-5-(trifluoromethyl)phenyl]-2-methylmorpholine
PubChem CID162358210
Molecular FormulaC12H12F4N2O3
Molecular Weight308.23 g/mol
Exact Mass308.08
IUPAC Name(2R)-4-[4-fluoro-3-nitro-5-(trifluoromethyl)phenyl]-2-methylmorpholine
SMILESC[C@@H]1CN(c2cc([N+](=O)[O-])c(F)c(C(F)(F)F)c2)CCO1
InChIInChI=1S/C12H12F4N2O3/c1-7-6-17(2-3-21-7)8-4-9(12(14,15)16)11(13)10(5-8)18(19)20/h4-5,7H,2-3,6H2,1H3/t7-/m1/s1
InChIKeyCRQFYQUZELUVNT-SSDOTTSWSA-N
XLogP2.98
TPSA55.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.23
LogP ≤ 52.98
H-Bond Donors ≤ 50
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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Related Compounds

(2S,6R)-2,6-dimethyl-4-[4-nitro-3-(trifluoromethyl)phenyl]morpholine
CID 133328197
4-(3-fluoro-2-nitrophenyl)-2-methylmorpholine
CID 61396882
2-methyl-4-(4-nitrophenyl)morpholine
CID 71113420
2,6-difluoro-4-[(2S)-2-methylmorpholin-4-yl]benzoic acid
CID 146567123
(1R)-1-[4-(2-methylmorpholin-4-yl)-3-nitrophenyl]ethanol
CID 55185182
4-(3-chloro-2-nitrophenyl)-2-methylmorpholine
CID 104838773
4-(3-fluoro-2-nitrophenyl)-2-methyl-1,4-oxazepane
CID 55141737
6-(2-methylmorpholin-4-yl)-5-nitropyridin-2-amine
CID 80764724
N-[[6-(2-methylmorpholin-4-yl)-3-pyridinyl]methyl]-2,6-dinitro-4-(trifluoromethyl)aniline
CID 60504922
1-[1-(1-ethylpyrazol-4-yl)ethyl]-3-[2-fluoro-5-[(2R)-2-methylmorpholin-4-yl]-3-(trifluoromethyl)phenyl]imidazol-2-one
CID 168862984
5-bromo-2-fluoro-1-nitro-3-(trifluoromethyl)benzene
CID 21091423
[4-(2-methyl-1,4-oxazepan-4-yl)-2-(trifluoromethyl)phenyl]methanamine
CID 62988072

Frequently Asked Questions

What is the IUPAC name of (2R)-4-[4-fluoro-3-nitro-5-(trifluoromethyl)phenyl]-2-methylmorpholine?
The IUPAC name of (2R)-4-[4-fluoro-3-nitro-5-(trifluoromethyl)phenyl]-2-methylmorpholine (CID 162358210) is (2R)-4-[4-fluoro-3-nitro-5-(trifluoromethyl)phenyl]-2-methylmorpholine.
What is the SMILES notation for (2R)-4-[4-fluoro-3-nitro-5-(trifluoromethyl)phenyl]-2-methylmorpholine?
The canonical SMILES for (2R)-4-[4-fluoro-3-nitro-5-(trifluoromethyl)phenyl]-2-methylmorpholine is C[C@@H]1CN(c2cc([N+](=O)[O-])c(F)c(C(F)(F)F)c2)CCO1.
What is the InChIKey of (2R)-4-[4-fluoro-3-nitro-5-(trifluoromethyl)phenyl]-2-methylmorpholine?
The InChIKey is CRQFYQUZELUVNT-SSDOTTSWSA-N. The full InChI is InChI=1S/C12H12F4N2O3/c1-7-6-17(2-3-21-7)8-4-9(12(14,15)16)11(13)10(5-8)18(19)20/h4-5,7H,2-3,6H2,1H3/t7-/m1/s1.
What are the key properties of (2R)-4-[4-fluoro-3-nitro-5-(trifluoromethyl)phenyl]-2-methylmorpholine?
(2R)-4-[4-fluoro-3-nitro-5-(trifluoromethyl)phenyl]-2-methylmorpholine has a molecular weight of 308.23 g/mol, XLogP of 2.98, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-4-[4-fluoro-3-nitro-5-(trifluoromethyl)phenyl]-2-methylmorpholine is sourced from PubChem (CID 162358210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).