methyl 4-[3,3-bis(trifluoromethyl)pyrrolidin-1-yl]-2-chloro-5-nitrobenzoate

C14H11ClF6N2O4 — CID 133394020

IUPACmethyl 4-[3,3-bis(trifluoromethyl)pyrrolidin-1-yl]-2-chloro-5-nitrobenzoate
SMILESCOC(=O)c1cc([N+](=O)[O-])c(N2CCC(C(F)(F)F)(C(F)(F)F)C2)cc1Cl
InChIInChI=1S/C14H11ClF6N2O4/c1-27-11(24)7-4-10(23(25)26)9(5-8(7)15)22-3-2-12(6-22,13(16,17)18)14(19,20)21/h4-5H,2-3,6H2,1H3
InChIKeyJUYXQMISZCSFTC-UHFFFAOYSA-N
MW420.69 g/mol
LogP4.36
Rot. Bonds3

About methyl 4-[3,3-bis(trifluoromethyl)pyrrolidin-1-yl]-2-chloro-5-nitrobenzoate

methyl 4-[3,3-bis(trifluoromethyl)pyrrolidin-1-yl]-2-chloro-5-nitrobenzoate (PubChem CID 133394020) has the molecular formula C14H11ClF6N2O4 and a molecular weight of 420.69 g/mol. Its IUPAC name is methyl 4-[3,3-bis(trifluoromethyl)pyrrolidin-1-yl]-2-chloro-5-nitrobenzoate.

Molecular Properties

Compound Namemethyl 4-[3,3-bis(trifluoromethyl)pyrrolidin-1-yl]-2-chloro-5-nitrobenzoate
PubChem CID133394020
Molecular FormulaC14H11ClF6N2O4
Molecular Weight420.69 g/mol
Exact Mass420.03
IUPAC Namemethyl 4-[3,3-bis(trifluoromethyl)pyrrolidin-1-yl]-2-chloro-5-nitrobenzoate
SMILESCOC(=O)c1cc([N+](=O)[O-])c(N2CCC(C(F)(F)F)(C(F)(F)F)C2)cc1Cl
InChIInChI=1S/C14H11ClF6N2O4/c1-27-11(24)7-4-10(23(25)26)9(5-8(7)15)22-3-2-12(6-22,13(16,17)18)14(19,20)21/h4-5H,2-3,6H2,1H3
InChIKeyJUYXQMISZCSFTC-UHFFFAOYSA-N
XLogP4.36
TPSA72.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.69
LogP ≤ 54.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

methyl 2-chloro-4-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)-5-nitrobenzoate
CID 133368445
methyl 2-chloro-4-[3-(methoxymethyl)piperidin-1-yl]-5-nitrobenzoate
CID 133388917
methyl 2-chloro-4-[4-(2-fluoroanilino)piperidin-1-yl]-5-nitrobenzoate
CID 133394504
methyl 2-chloro-4-(2-cyanomorpholin-4-yl)-5-nitrobenzoate
CID 133388554
methyl 2-chloro-5-nitro-4-[3-[3-(trifluoromethyl)pyrazol-1-yl]piperidin-1-yl]benzoate
CID 133450812
methyl 2-chloro-4-(2-ethyl-6-methylmorpholin-4-yl)-5-nitrobenzoate
CID 133388764
methyl 2-chloro-5-nitro-4-[4-(oxan-4-yl)-1,4-diazepan-1-yl]benzoate
CID 133394172
methyl 2-chloro-4-[4-(1-methylpiperidin-3-yl)piperazin-1-yl]-5-nitrobenzoate
CID 133389042
methyl 5-(3,3-difluoropyrrolidin-1-yl)-4-fluoro-2-nitrobenzoate
CID 170630233
methyl 2-chloro-4-(1-methyl-2-propan-2-yl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl)-5-nitrobenzoate
CID 133388571
methyl 2-chloro-4-[4-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)piperidin-1-yl]-5-nitrobenzoate
CID 133474967
methyl 4-chloro-5-nitro-2-(trifluoromethyl)benzoate
CID 58376260

Frequently Asked Questions

What is the IUPAC name of methyl 4-[3,3-bis(trifluoromethyl)pyrrolidin-1-yl]-2-chloro-5-nitrobenzoate?
The IUPAC name of methyl 4-[3,3-bis(trifluoromethyl)pyrrolidin-1-yl]-2-chloro-5-nitrobenzoate (CID 133394020) is methyl 4-[3,3-bis(trifluoromethyl)pyrrolidin-1-yl]-2-chloro-5-nitrobenzoate.
What is the SMILES notation for methyl 4-[3,3-bis(trifluoromethyl)pyrrolidin-1-yl]-2-chloro-5-nitrobenzoate?
The canonical SMILES for methyl 4-[3,3-bis(trifluoromethyl)pyrrolidin-1-yl]-2-chloro-5-nitrobenzoate is COC(=O)c1cc([N+](=O)[O-])c(N2CCC(C(F)(F)F)(C(F)(F)F)C2)cc1Cl.
What is the InChIKey of methyl 4-[3,3-bis(trifluoromethyl)pyrrolidin-1-yl]-2-chloro-5-nitrobenzoate?
The InChIKey is JUYXQMISZCSFTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11ClF6N2O4/c1-27-11(24)7-4-10(23(25)26)9(5-8(7)15)22-3-2-12(6-22,13(16,17)18)14(19,20)21/h4-5H,2-3,6H2,1H3.
What are the key properties of methyl 4-[3,3-bis(trifluoromethyl)pyrrolidin-1-yl]-2-chloro-5-nitrobenzoate?
methyl 4-[3,3-bis(trifluoromethyl)pyrrolidin-1-yl]-2-chloro-5-nitrobenzoate has a molecular weight of 420.69 g/mol, XLogP of 4.36, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[3,3-bis(trifluoromethyl)pyrrolidin-1-yl]-2-chloro-5-nitrobenzoate is sourced from PubChem (CID 133394020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).