1-[3-(difluoromethoxy)-4-nitrophenyl]-4-(2-methylpyrrolidin-1-yl)piperidine

C17H23F2N3O3 — CID 133396091

IUPAC1-[3-(difluoromethoxy)-4-nitrophenyl]-4-(2-methylpyrrolidin-1-yl)piperidine
SMILESCC1CCCN1C1CCN(c2ccc([N+](=O)[O-])c(OC(F)F)c2)CC1
InChIInChI=1S/C17H23F2N3O3/c1-12-3-2-8-21(12)13-6-9-20(10-7-13)14-4-5-15(22(23)24)16(11-14)25-17(18)19/h4-5,11-13,17H,2-3,6-10H2,1H3
InChIKeyCVUQWOOHMUMFJU-UHFFFAOYSA-N
MW355.39 g/mol
LogP3.65
Rot. Bonds5

About 1-[3-(difluoromethoxy)-4-nitrophenyl]-4-(2-methylpyrrolidin-1-yl)piperidine

1-[3-(difluoromethoxy)-4-nitrophenyl]-4-(2-methylpyrrolidin-1-yl)piperidine (PubChem CID 133396091) has the molecular formula C17H23F2N3O3 and a molecular weight of 355.39 g/mol. Its IUPAC name is 1-[3-(difluoromethoxy)-4-nitrophenyl]-4-(2-methylpyrrolidin-1-yl)piperidine.

Molecular Properties

Compound Name1-[3-(difluoromethoxy)-4-nitrophenyl]-4-(2-methylpyrrolidin-1-yl)piperidine
PubChem CID133396091
Molecular FormulaC17H23F2N3O3
Molecular Weight355.39 g/mol
Exact Mass355.17
IUPAC Name1-[3-(difluoromethoxy)-4-nitrophenyl]-4-(2-methylpyrrolidin-1-yl)piperidine
SMILESCC1CCCN1C1CCN(c2ccc([N+](=O)[O-])c(OC(F)F)c2)CC1
InChIInChI=1S/C17H23F2N3O3/c1-12-3-2-8-21(12)13-6-9-20(10-7-13)14-4-5-15(22(23)24)16(11-14)25-17(18)19/h4-5,11-13,17H,2-3,6-10H2,1H3
InChIKeyCVUQWOOHMUMFJU-UHFFFAOYSA-N
XLogP3.65
TPSA58.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.39
LogP ≤ 53.65
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

1-[3-(difluoromethoxy)-4-nitrophenyl]piperidine-4-carboxylic acid
CID 120963896
1-[3-(difluoromethoxy)-4-nitrophenyl]piperidin-4-one
CID 164568517
1-[3-(difluoromethoxy)-4-nitrophenyl]-4-(2,4-difluorophenoxy)piperidine
CID 133318475
(4-chlorophenyl)-[1-[3-(difluoromethoxy)-4-nitrophenyl]piperidin-4-yl]methanol
CID 133321404
4-[4-[3-(difluoromethoxy)-4-nitrophenyl]piperazin-1-yl]-2-methylpyrimidine
CID 133458709
2-[3-(difluoromethoxy)-4-nitrophenyl]-1,3,3a,4,7,7a-hexahydroisoindole
CID 133322988
1-[3-(difluoromethoxy)-4-nitrophenyl]-2-phenylpyrrolidine
CID 133333712
1-(4-methyl-2-nitrophenyl)-4-(2-methylpyrrolidin-1-yl)piperidine
CID 133396202
4-[3-(difluoromethoxy)-4-nitrophenyl]morpholine-2-carbonitrile
CID 133319969
4-(2-methylpyrrolidin-1-yl)-1-[2-nitro-4-(trifluoromethylsulfonyl)phenyl]piperidine
CID 133396059
1-(3-methoxy-4-nitrophenyl)-4-(trifluoromethyl)piperidine
CID 154791771
(3aS,6aR)-2-[3-(difluoromethoxy)-4-nitrophenyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122063493

Frequently Asked Questions

What is the IUPAC name of 1-[3-(difluoromethoxy)-4-nitrophenyl]-4-(2-methylpyrrolidin-1-yl)piperidine?
The IUPAC name of 1-[3-(difluoromethoxy)-4-nitrophenyl]-4-(2-methylpyrrolidin-1-yl)piperidine (CID 133396091) is 1-[3-(difluoromethoxy)-4-nitrophenyl]-4-(2-methylpyrrolidin-1-yl)piperidine.
What is the SMILES notation for 1-[3-(difluoromethoxy)-4-nitrophenyl]-4-(2-methylpyrrolidin-1-yl)piperidine?
The canonical SMILES for 1-[3-(difluoromethoxy)-4-nitrophenyl]-4-(2-methylpyrrolidin-1-yl)piperidine is CC1CCCN1C1CCN(c2ccc([N+](=O)[O-])c(OC(F)F)c2)CC1.
What is the InChIKey of 1-[3-(difluoromethoxy)-4-nitrophenyl]-4-(2-methylpyrrolidin-1-yl)piperidine?
The InChIKey is CVUQWOOHMUMFJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23F2N3O3/c1-12-3-2-8-21(12)13-6-9-20(10-7-13)14-4-5-15(22(23)24)16(11-14)25-17(18)19/h4-5,11-13,17H,2-3,6-10H2,1H3.
What are the key properties of 1-[3-(difluoromethoxy)-4-nitrophenyl]-4-(2-methylpyrrolidin-1-yl)piperidine?
1-[3-(difluoromethoxy)-4-nitrophenyl]-4-(2-methylpyrrolidin-1-yl)piperidine has a molecular weight of 355.39 g/mol, XLogP of 3.65, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(difluoromethoxy)-4-nitrophenyl]-4-(2-methylpyrrolidin-1-yl)piperidine is sourced from PubChem (CID 133396091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).