1-(3-chloro-2-nitrophenyl)-3-(trifluoromethyl)pyrrolidine

C11H10ClF3N2O2 — CID 114271952

IUPAC1-(3-chloro-2-nitrophenyl)-3-(trifluoromethyl)pyrrolidine
SMILESO=[N+]([O-])c1c(Cl)cccc1N1CCC(C(F)(F)F)C1
InChIInChI=1S/C11H10ClF3N2O2/c12-8-2-1-3-9(10(8)17(18)19)16-5-4-7(6-16)11(13,14)15/h1-3,7H,4-6H2
InChIKeyJHMKPJOUKOPJJY-UHFFFAOYSA-N
MW294.66 g/mol
LogP3.64
Rot. Bonds2

About 1-(3-chloro-2-nitrophenyl)-3-(trifluoromethyl)pyrrolidine

1-(3-chloro-2-nitrophenyl)-3-(trifluoromethyl)pyrrolidine (PubChem CID 114271952) has the molecular formula C11H10ClF3N2O2 and a molecular weight of 294.66 g/mol. Its IUPAC name is 1-(3-chloro-2-nitrophenyl)-3-(trifluoromethyl)pyrrolidine.

Molecular Properties

Compound Name1-(3-chloro-2-nitrophenyl)-3-(trifluoromethyl)pyrrolidine
PubChem CID114271952
Molecular FormulaC11H10ClF3N2O2
Molecular Weight294.66 g/mol
Exact Mass294.04
IUPAC Name1-(3-chloro-2-nitrophenyl)-3-(trifluoromethyl)pyrrolidine
SMILESO=[N+]([O-])c1c(Cl)cccc1N1CCC(C(F)(F)F)C1
InChIInChI=1S/C11H10ClF3N2O2/c12-8-2-1-3-9(10(8)17(18)19)16-5-4-7(6-16)11(13,14)15/h1-3,7H,4-6H2
InChIKeyJHMKPJOUKOPJJY-UHFFFAOYSA-N
XLogP3.64
TPSA46.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.66
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-(3-chloro-2-nitrophenyl)-N-methylpyrrolidin-3-amine
CID 104839441
[1-(3-chloro-2-nitrophenyl)pyrrolidin-3-yl]methanol
CID 104839141
2-[1-(3-chloro-2-nitrophenyl)pyrrolidin-3-yl]ethanol
CID 114799159
1-(3-chloro-2-nitrophenyl)-N,N-dimethylpiperidin-4-amine
CID 104838828
4-(3-chloro-2-nitrophenyl)-2-methylmorpholine
CID 104838773
[4-nitro-2-[3-(trifluoromethyl)pyrrolidin-1-yl]phenyl]methanol
CID 168862371
4-(3-chloro-2-nitrophenyl)-1,4-thiazinane 1-oxide
CID 104838904
4-(3-chloro-2-nitrophenyl)morpholine-2-carboxylic acid
CID 104835149
2-[1-(3-chloro-2-nitrophenyl)piperidin-4-yl]oxyethanol
CID 104839124
1-(3-chloro-2-nitrophenyl)-4-methylsulfonylpiperazine
CID 104839007
2-[4-(3-chloro-2-nitrophenyl)piperazin-1-yl]ethanol
CID 104838811
(4aR,8aR)-1-(3-chloro-2-nitrophenyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline
CID 102727517

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-2-nitrophenyl)-3-(trifluoromethyl)pyrrolidine?
The IUPAC name of 1-(3-chloro-2-nitrophenyl)-3-(trifluoromethyl)pyrrolidine (CID 114271952) is 1-(3-chloro-2-nitrophenyl)-3-(trifluoromethyl)pyrrolidine.
What is the SMILES notation for 1-(3-chloro-2-nitrophenyl)-3-(trifluoromethyl)pyrrolidine?
The canonical SMILES for 1-(3-chloro-2-nitrophenyl)-3-(trifluoromethyl)pyrrolidine is O=[N+]([O-])c1c(Cl)cccc1N1CCC(C(F)(F)F)C1.
What is the InChIKey of 1-(3-chloro-2-nitrophenyl)-3-(trifluoromethyl)pyrrolidine?
The InChIKey is JHMKPJOUKOPJJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10ClF3N2O2/c12-8-2-1-3-9(10(8)17(18)19)16-5-4-7(6-16)11(13,14)15/h1-3,7H,4-6H2.
What are the key properties of 1-(3-chloro-2-nitrophenyl)-3-(trifluoromethyl)pyrrolidine?
1-(3-chloro-2-nitrophenyl)-3-(trifluoromethyl)pyrrolidine has a molecular weight of 294.66 g/mol, XLogP of 3.64, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-2-nitrophenyl)-3-(trifluoromethyl)pyrrolidine is sourced from PubChem (CID 114271952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).