1-[2-nitro-4-(trifluoromethyl)phenyl]pyrrolidine

C22H22F6N4O4 — CID 160638927

IUPAC1-[2-nitro-4-(trifluoromethyl)phenyl]pyrrolidine
SMILESO=[N+]([O-])c1cc(C(F)(F)F)ccc1N1CCCC1.O=[N+]([O-])c1cc(C(F)(F)F)ccc1N1CCCC1
InChIInChI=1S/2C11H11F3N2O2/c2*12-11(13,14)8-3-4-9(10(7-8)16(17)18)15-5-1-2-6-15/h2*3-4,7H,1-2,5-6H2
InChIKeyRIXHTMAUXWEVMD-UHFFFAOYSA-N
MW520.43 g/mol
LogP6.43
Rot. Bonds4

About 1-[2-nitro-4-(trifluoromethyl)phenyl]pyrrolidine

1-[2-nitro-4-(trifluoromethyl)phenyl]pyrrolidine (PubChem CID 160638927) has the molecular formula C22H22F6N4O4 and a molecular weight of 520.43 g/mol. Its IUPAC name is 1-[2-nitro-4-(trifluoromethyl)phenyl]pyrrolidine.

Molecular Properties

Compound Name1-[2-nitro-4-(trifluoromethyl)phenyl]pyrrolidine
PubChem CID160638927
Molecular FormulaC22H22F6N4O4
Molecular Weight520.43 g/mol
Exact Mass520.15
IUPAC Name1-[2-nitro-4-(trifluoromethyl)phenyl]pyrrolidine
SMILESO=[N+]([O-])c1cc(C(F)(F)F)ccc1N1CCCC1.O=[N+]([O-])c1cc(C(F)(F)F)ccc1N1CCCC1
InChIInChI=1S/2C11H11F3N2O2/c2*12-11(13,14)8-3-4-9(10(7-8)16(17)18)15-5-1-2-6-15/h2*3-4,7H,1-2,5-6H2
InChIKeyRIXHTMAUXWEVMD-UHFFFAOYSA-N
XLogP6.43
TPSA92.76 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.43
LogP ≤ 56.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

1-[2-nitro-4-(trifluoromethyl)phenyl]pyrrolidine
CID 2775753
1-[2-nitro-4-(trifluoromethyl)phenyl]azonane
CID 58180864
1-[2-nitro-4-(trifluoromethyl)phenyl]piperidine;piperidine
CID 158564580
1H-azepine;1-[2-nitro-4-(trifluoromethyl)phenyl]azepane
CID 158288495
1-[2-nitro-5-(trifluoromethyl)phenyl]pyrrolidine
CID 135052358
4-[2-nitro-4-(trifluoromethyl)phenyl]thiomorpholine
CID 2732236
1-methyl-4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-ium
CID 7069039
4-methyl-1-[2-nitro-4-(trifluoromethyl)phenyl]piperidine
CID 26597740
3-[2-nitro-4-(trifluoromethyl)phenyl]-1,3-thiazolidine
CID 139541366
2-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]pyrimidine
CID 4811422
2-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]acetonitrile
CID 2742058
1-(3-chlorophenyl)-4-[2-nitro-4-(trifluoromethyl)phenyl]piperazine
CID 18266686

Frequently Asked Questions

What is the IUPAC name of 1-[2-nitro-4-(trifluoromethyl)phenyl]pyrrolidine?
The IUPAC name of 1-[2-nitro-4-(trifluoromethyl)phenyl]pyrrolidine (CID 160638927) is 1-[2-nitro-4-(trifluoromethyl)phenyl]pyrrolidine.
What is the SMILES notation for 1-[2-nitro-4-(trifluoromethyl)phenyl]pyrrolidine?
The canonical SMILES for 1-[2-nitro-4-(trifluoromethyl)phenyl]pyrrolidine is O=[N+]([O-])c1cc(C(F)(F)F)ccc1N1CCCC1.O=[N+]([O-])c1cc(C(F)(F)F)ccc1N1CCCC1.
What is the InChIKey of 1-[2-nitro-4-(trifluoromethyl)phenyl]pyrrolidine?
The InChIKey is RIXHTMAUXWEVMD-UHFFFAOYSA-N. The full InChI is InChI=1S/2C11H11F3N2O2/c2*12-11(13,14)8-3-4-9(10(7-8)16(17)18)15-5-1-2-6-15/h2*3-4,7H,1-2,5-6H2.
What are the key properties of 1-[2-nitro-4-(trifluoromethyl)phenyl]pyrrolidine?
1-[2-nitro-4-(trifluoromethyl)phenyl]pyrrolidine has a molecular weight of 520.43 g/mol, XLogP of 6.43, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-nitro-4-(trifluoromethyl)phenyl]pyrrolidine is sourced from PubChem (CID 160638927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).