2-(azetidin-2-yl)-N-methylethanamine;1-(difluoromethoxy)-4-methylbenzene;formic acid;pyrrolidin-3-ol

C19H33F2N3O4 — CID 176952907

IUPAC2-(azetidin-2-yl)-N-methylethanamine;1-(difluoromethoxy)-4-methylbenzene;formic acid;pyrrolidin-3-ol
SMILESCNCCC1CCN1.Cc1ccc(OC(F)F)cc1.O=CO.OC1CCNC1
InChIInChI=1S/C8H8F2O.C6H14N2.C4H9NO.CH2O2/c1-6-2-4-7(5-3-6)11-8(9)10;1-7-4-2-6-3-5-8-6;6-4-1-2-5-3-4;2-1-3/h2-5,8H,1H3;6-8H,2-5H2,1H3;4-6H,1-3H2;1H,(H,2,3)
InChIKeyLCDGOVLEDCKMFX-UHFFFAOYSA-N
MW405.49 g/mol
LogP1.60
Rot. Bonds5

About 2-(azetidin-2-yl)-N-methylethanamine;1-(difluoromethoxy)-4-methylbenzene;formic acid;pyrrolidin-3-ol

2-(azetidin-2-yl)-N-methylethanamine;1-(difluoromethoxy)-4-methylbenzene;formic acid;pyrrolidin-3-ol (PubChem CID 176952907) has the molecular formula C19H33F2N3O4 and a molecular weight of 405.49 g/mol. Its IUPAC name is 2-(azetidin-2-yl)-N-methylethanamine;1-(difluoromethoxy)-4-methylbenzene;formic acid;pyrrolidin-3-ol.

Molecular Properties

Compound Name2-(azetidin-2-yl)-N-methylethanamine;1-(difluoromethoxy)-4-methylbenzene;formic acid;pyrrolidin-3-ol
PubChem CID176952907
Molecular FormulaC19H33F2N3O4
Molecular Weight405.49 g/mol
Exact Mass405.24
IUPAC Name2-(azetidin-2-yl)-N-methylethanamine;1-(difluoromethoxy)-4-methylbenzene;formic acid;pyrrolidin-3-ol
SMILESCNCCC1CCN1.Cc1ccc(OC(F)F)cc1.O=CO.OC1CCNC1
InChIInChI=1S/C8H8F2O.C6H14N2.C4H9NO.CH2O2/c1-6-2-4-7(5-3-6)11-8(9)10;1-7-4-2-6-3-5-8-6;6-4-1-2-5-3-4;2-1-3/h2-5,8H,1H3;6-8H,2-5H2,1H3;4-6H,1-3H2;1H,(H,2,3)
InChIKeyLCDGOVLEDCKMFX-UHFFFAOYSA-N
XLogP1.60
TPSA102.85 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.49
LogP ≤ 51.60
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

1-cyclobutyl-N-methylmethanamine;formic acid;1-methoxy-4-methylbenzene;pyrrolidin-3-ol
CID 176952176
2-(1,4-dibenzylpiperazin-2-yl)-N-methylethanamine;formic acid;1-methoxy-4-methylbenzene;pyrrolidin-3-ol
CID 176953057
formic acid;1-methoxy-4-methylbenzene;N-methyl-1-(4-methylpyrrolidin-3-yl)methanamine;pyrrolidin-3-ol
CID 176952556
1-chloro-4-methylbenzene;1-(4-chlorophenyl)-N-methylmethanamine;formic acid;pyrrolidin-3-ol
CID 176952574
formic acid;1-methoxy-4-methylbenzene;4-(methylaminomethyl)-1H-pyridin-2-one;pyrrolidin-3-ol
CID 176952716
N,5-dimethyl-1,2-oxazol-3-amine;ethane;formic acid;1-methoxy-4-methylbenzene;pyrrolidin-3-ol
CID 176952495
4-(difluoromethoxy)-N-(2-pyrrolidin-2-ylethyl)benzamide
CID 114793978
2-[4-(difluoromethoxy)phenyl]-N-pyrrolidin-3-ylacetamide
CID 119451451
N-[2-(dimethylamino)ethyl]-2-(4-methylphenoxy)acetamide;pyrrolidin-3-ol
CID 171619171
4-methylbenzenesulfonic acid;(3R)-pyrrolidin-3-ol
CID 86614635
(3S)-N-[2-[4-(difluoromethoxy)phenyl]ethyl]piperidine-3-carboxamide
CID 81133526
4-(difluoromethoxy)-N-(1-pyrrolidin-3-ylethyl)benzamide
CID 103977231

Frequently Asked Questions

What is the IUPAC name of 2-(azetidin-2-yl)-N-methylethanamine;1-(difluoromethoxy)-4-methylbenzene;formic acid;pyrrolidin-3-ol?
The IUPAC name of 2-(azetidin-2-yl)-N-methylethanamine;1-(difluoromethoxy)-4-methylbenzene;formic acid;pyrrolidin-3-ol (CID 176952907) is 2-(azetidin-2-yl)-N-methylethanamine;1-(difluoromethoxy)-4-methylbenzene;formic acid;pyrrolidin-3-ol.
What is the SMILES notation for 2-(azetidin-2-yl)-N-methylethanamine;1-(difluoromethoxy)-4-methylbenzene;formic acid;pyrrolidin-3-ol?
The canonical SMILES for 2-(azetidin-2-yl)-N-methylethanamine;1-(difluoromethoxy)-4-methylbenzene;formic acid;pyrrolidin-3-ol is CNCCC1CCN1.Cc1ccc(OC(F)F)cc1.O=CO.OC1CCNC1.
What is the InChIKey of 2-(azetidin-2-yl)-N-methylethanamine;1-(difluoromethoxy)-4-methylbenzene;formic acid;pyrrolidin-3-ol?
The InChIKey is LCDGOVLEDCKMFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8F2O.C6H14N2.C4H9NO.CH2O2/c1-6-2-4-7(5-3-6)11-8(9)10;1-7-4-2-6-3-5-8-6;6-4-1-2-5-3-4;2-1-3/h2-5,8H,1H3;6-8H,2-5H2,1H3;4-6H,1-3H2;1H,(H,2,3).
What are the key properties of 2-(azetidin-2-yl)-N-methylethanamine;1-(difluoromethoxy)-4-methylbenzene;formic acid;pyrrolidin-3-ol?
2-(azetidin-2-yl)-N-methylethanamine;1-(difluoromethoxy)-4-methylbenzene;formic acid;pyrrolidin-3-ol has a molecular weight of 405.49 g/mol, XLogP of 1.60, 5 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(azetidin-2-yl)-N-methylethanamine;1-(difluoromethoxy)-4-methylbenzene;formic acid;pyrrolidin-3-ol is sourced from PubChem (CID 176952907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).