2-methyl-3-[[3-nitro-5-(trifluoromethyl)phenoxy]methyl]pyrrolidine

C13H15F3N2O3 — CID 174476438

IUPAC2-methyl-3-[[3-nitro-5-(trifluoromethyl)phenoxy]methyl]pyrrolidine
SMILESCC1NCCC1COc1cc([N+](=O)[O-])cc(C(F)(F)F)c1
InChIInChI=1S/C13H15F3N2O3/c1-8-9(2-3-17-8)7-21-12-5-10(13(14,15)16)4-11(6-12)18(19)20/h4-6,8-9,17H,2-3,7H2,1H3
InChIKeySIUNVOGOKFZMKF-UHFFFAOYSA-N
MW304.27 g/mol
LogP2.99
Rot. Bonds4

About 2-methyl-3-[[3-nitro-5-(trifluoromethyl)phenoxy]methyl]pyrrolidine

2-methyl-3-[[3-nitro-5-(trifluoromethyl)phenoxy]methyl]pyrrolidine (PubChem CID 174476438) has the molecular formula C13H15F3N2O3 and a molecular weight of 304.27 g/mol. Its IUPAC name is 2-methyl-3-[[3-nitro-5-(trifluoromethyl)phenoxy]methyl]pyrrolidine.

Molecular Properties

Compound Name2-methyl-3-[[3-nitro-5-(trifluoromethyl)phenoxy]methyl]pyrrolidine
PubChem CID174476438
Molecular FormulaC13H15F3N2O3
Molecular Weight304.27 g/mol
Exact Mass304.10
IUPAC Name2-methyl-3-[[3-nitro-5-(trifluoromethyl)phenoxy]methyl]pyrrolidine
SMILESCC1NCCC1COc1cc([N+](=O)[O-])cc(C(F)(F)F)c1
InChIInChI=1S/C13H15F3N2O3/c1-8-9(2-3-17-8)7-21-12-5-10(13(14,15)16)4-11(6-12)18(19)20/h4-6,8-9,17H,2-3,7H2,1H3
InChIKeySIUNVOGOKFZMKF-UHFFFAOYSA-N
XLogP2.99
TPSA64.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.27
LogP ≤ 52.99
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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Related Compounds

(3R)-1-methyl-3-[3-nitro-5-(trifluoromethyl)phenoxy]pyrrolidine
CID 129386591
1-[2-[3-nitro-5-(trifluoromethyl)phenoxy]ethyl]pyrrole
CID 141178903
2-[(3-ethoxy-5-nitrophenoxy)methyl]pyrrolidine
CID 80744438
1-(4-methoxyphenoxy)-3-nitro-5-(trifluoromethyl)benzene
CID 155317218
2-[(3-methyl-5-nitrophenoxy)methyl]piperidine
CID 112649703
2-[(3-nitro-5-propoxyphenoxy)methyl]pyrrolidine
CID 80744324
1-(cyclopropylmethoxy)-3-fluoro-5-nitrobenzene
CID 80752883
[2-[(3-methoxy-5-nitrophenoxy)methyl]cyclopentyl]methanamine
CID 80744445
[2-[(3-methyl-5-nitrophenoxy)methyl]cyclohexyl]methanamine
CID 115981677
2-methyl-N-(3-nitro-5-propoxyphenyl)piperidin-3-amine
CID 114695450
1-(3-methylphenoxy)-3-nitro-5-(trifluoromethyl)benzene
CID 139243131
[3-[(6-methylcyclohex-3-en-1-yl)methoxy]-5-nitrophenyl]hydrazine
CID 80914835

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-[[3-nitro-5-(trifluoromethyl)phenoxy]methyl]pyrrolidine?
The IUPAC name of 2-methyl-3-[[3-nitro-5-(trifluoromethyl)phenoxy]methyl]pyrrolidine (CID 174476438) is 2-methyl-3-[[3-nitro-5-(trifluoromethyl)phenoxy]methyl]pyrrolidine.
What is the SMILES notation for 2-methyl-3-[[3-nitro-5-(trifluoromethyl)phenoxy]methyl]pyrrolidine?
The canonical SMILES for 2-methyl-3-[[3-nitro-5-(trifluoromethyl)phenoxy]methyl]pyrrolidine is CC1NCCC1COc1cc([N+](=O)[O-])cc(C(F)(F)F)c1.
What is the InChIKey of 2-methyl-3-[[3-nitro-5-(trifluoromethyl)phenoxy]methyl]pyrrolidine?
The InChIKey is SIUNVOGOKFZMKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F3N2O3/c1-8-9(2-3-17-8)7-21-12-5-10(13(14,15)16)4-11(6-12)18(19)20/h4-6,8-9,17H,2-3,7H2,1H3.
What are the key properties of 2-methyl-3-[[3-nitro-5-(trifluoromethyl)phenoxy]methyl]pyrrolidine?
2-methyl-3-[[3-nitro-5-(trifluoromethyl)phenoxy]methyl]pyrrolidine has a molecular weight of 304.27 g/mol, XLogP of 2.99, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-[[3-nitro-5-(trifluoromethyl)phenoxy]methyl]pyrrolidine is sourced from PubChem (CID 174476438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).