1-(2-chloro-5-methyl-4-nitrophenyl)-3-(trifluoromethyl)pyrrolidin-3-ol

C12H12ClF3N2O3 — CID 133340722

IUPAC1-(2-chloro-5-methyl-4-nitrophenyl)-3-(trifluoromethyl)pyrrolidin-3-ol
SMILESCc1cc(N2CCC(O)(C(F)(F)F)C2)c(Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C12H12ClF3N2O3/c1-7-4-10(8(13)5-9(7)18(20)21)17-3-2-11(19,6-17)12(14,15)16/h4-5,19H,2-3,6H2,1H3
InChIKeyDJUWNWGDHLJACS-UHFFFAOYSA-N
MW324.69 g/mol
LogP3.06
Rot. Bonds2

About 1-(2-chloro-5-methyl-4-nitrophenyl)-3-(trifluoromethyl)pyrrolidin-3-ol

1-(2-chloro-5-methyl-4-nitrophenyl)-3-(trifluoromethyl)pyrrolidin-3-ol (PubChem CID 133340722) has the molecular formula C12H12ClF3N2O3 and a molecular weight of 324.69 g/mol. Its IUPAC name is 1-(2-chloro-5-methyl-4-nitrophenyl)-3-(trifluoromethyl)pyrrolidin-3-ol.

Molecular Properties

Compound Name1-(2-chloro-5-methyl-4-nitrophenyl)-3-(trifluoromethyl)pyrrolidin-3-ol
PubChem CID133340722
Molecular FormulaC12H12ClF3N2O3
Molecular Weight324.69 g/mol
Exact Mass324.05
IUPAC Name1-(2-chloro-5-methyl-4-nitrophenyl)-3-(trifluoromethyl)pyrrolidin-3-ol
SMILESCc1cc(N2CCC(O)(C(F)(F)F)C2)c(Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C12H12ClF3N2O3/c1-7-4-10(8(13)5-9(7)18(20)21)17-3-2-11(19,6-17)12(14,15)16/h4-5,19H,2-3,6H2,1H3
InChIKeyDJUWNWGDHLJACS-UHFFFAOYSA-N
XLogP3.06
TPSA66.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.69
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'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 1-(2-chloro-5-methyl-4-nitrophenyl)-3-(trifluoromethyl)pyrrolidin-3-ol?
The IUPAC name of 1-(2-chloro-5-methyl-4-nitrophenyl)-3-(trifluoromethyl)pyrrolidin-3-ol (CID 133340722) is 1-(2-chloro-5-methyl-4-nitrophenyl)-3-(trifluoromethyl)pyrrolidin-3-ol.
What is the SMILES notation for 1-(2-chloro-5-methyl-4-nitrophenyl)-3-(trifluoromethyl)pyrrolidin-3-ol?
The canonical SMILES for 1-(2-chloro-5-methyl-4-nitrophenyl)-3-(trifluoromethyl)pyrrolidin-3-ol is Cc1cc(N2CCC(O)(C(F)(F)F)C2)c(Cl)cc1[N+](=O)[O-].
What is the InChIKey of 1-(2-chloro-5-methyl-4-nitrophenyl)-3-(trifluoromethyl)pyrrolidin-3-ol?
The InChIKey is DJUWNWGDHLJACS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClF3N2O3/c1-7-4-10(8(13)5-9(7)18(20)21)17-3-2-11(19,6-17)12(14,15)16/h4-5,19H,2-3,6H2,1H3.
What are the key properties of 1-(2-chloro-5-methyl-4-nitrophenyl)-3-(trifluoromethyl)pyrrolidin-3-ol?
1-(2-chloro-5-methyl-4-nitrophenyl)-3-(trifluoromethyl)pyrrolidin-3-ol has a molecular weight of 324.69 g/mol, XLogP of 3.06, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloro-5-methyl-4-nitrophenyl)-3-(trifluoromethyl)pyrrolidin-3-ol is sourced from PubChem (CID 133340722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).