3-fluoro-N-methyl-2-[4-(2-oxa-5-azabicyclo[2.2.1]heptan-5-ylmethyl)piperidin-1-yl]aniline

C18H26FN3O — CID 156796976

IUPAC3-fluoro-N-methyl-2-[4-(2-oxa-5-azabicyclo[2.2.1]heptan-5-ylmethyl)piperidin-1-yl]aniline
SMILESCNc1cccc(F)c1N1CCC(CN2CC3CC2CO3)CC1
InChIInChI=1S/C18H26FN3O/c1-20-17-4-2-3-16(19)18(17)21-7-5-13(6-8-21)10-22-11-15-9-14(22)12-23-15/h2-4,13-15,20H,5-12H2,1H3
InChIKeyXRPRFKKNMOVTNJ-UHFFFAOYSA-N
MW319.42 g/mol
LogP2.56
Rot. Bonds4

About 3-fluoro-N-methyl-2-[4-(2-oxa-5-azabicyclo[2.2.1]heptan-5-ylmethyl)piperidin-1-yl]aniline

3-fluoro-N-methyl-2-[4-(2-oxa-5-azabicyclo[2.2.1]heptan-5-ylmethyl)piperidin-1-yl]aniline (PubChem CID 156796976) has the molecular formula C18H26FN3O and a molecular weight of 319.42 g/mol. Its IUPAC name is 3-fluoro-N-methyl-2-[4-(2-oxa-5-azabicyclo[2.2.1]heptan-5-ylmethyl)piperidin-1-yl]aniline.

Molecular Properties

Compound Name3-fluoro-N-methyl-2-[4-(2-oxa-5-azabicyclo[2.2.1]heptan-5-ylmethyl)piperidin-1-yl]aniline
PubChem CID156796976
Molecular FormulaC18H26FN3O
Molecular Weight319.42 g/mol
Exact Mass319.21
IUPAC Name3-fluoro-N-methyl-2-[4-(2-oxa-5-azabicyclo[2.2.1]heptan-5-ylmethyl)piperidin-1-yl]aniline
SMILESCNc1cccc(F)c1N1CCC(CN2CC3CC2CO3)CC1
InChIInChI=1S/C18H26FN3O/c1-20-17-4-2-3-16(19)18(17)21-7-5-13(6-8-21)10-22-11-15-9-14(22)12-23-15/h2-4,13-15,20H,5-12H2,1H3
InChIKeyXRPRFKKNMOVTNJ-UHFFFAOYSA-N
XLogP2.56
TPSA27.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.42
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3-fluoro-N-methyl-2-[4-(2-oxa-5-azabicyclo[2.2.1]heptan-5-ylmethyl)piperidin-1-yl]aniline with MolForge

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Related Compounds

(3S)-N-[1-(3,4-difluorophenyl)piperidin-4-yl]-1-oxa-8-azaspiro[4.5]decan-3-amine
CID 171359272
N-[(4-aminocyclohexyl)methyl]-2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-4-fluoroaniline
CID 59230195
N'-[2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-4-fluorophenyl]pentane-1,5-diamine
CID 59230766
N'-[2-(2,6-dimethylmorpholin-4-yl)-4-fluorophenyl]pentane-1,5-diamine
CID 68172400
5-fluoro-2-[(5S)-6-(methoxymethyl)-3-azabicyclo[3.1.0]hexan-3-yl]aniline
CID 69874636
N-[(4-aminocyclohexyl)methyl]-2-(2,6-dimethylmorpholin-4-yl)-4-fluoroaniline
CID 70910983
3-fluoro-4-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]aniline
CID 142663939
2-[4-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]piperidin-1-yl]-3-fluoroaniline
CID 156503435
2-[4-[(3,5-Dimethylmorpholin-4-yl)methyl]piperidin-1-yl]-3-fluoroaniline
CID 156503463
2-[4-[[(2S,6R)-2,6-dimethylmorpholin-4-yl]methyl]-4-fluoropiperidin-1-yl]-3-fluoroaniline
CID 156503467
2-[4-[(2,6-Dimethylmorpholin-4-yl)methyl]piperidin-1-yl]-3-fluoroaniline
CID 156503505
2-[4-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]-4-methoxypiperidin-1-yl]-3-fluoroaniline
CID 156503508

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-N-methyl-2-[4-(2-oxa-5-azabicyclo[2.2.1]heptan-5-ylmethyl)piperidin-1-yl]aniline?
The IUPAC name of 3-fluoro-N-methyl-2-[4-(2-oxa-5-azabicyclo[2.2.1]heptan-5-ylmethyl)piperidin-1-yl]aniline (CID 156796976) is 3-fluoro-N-methyl-2-[4-(2-oxa-5-azabicyclo[2.2.1]heptan-5-ylmethyl)piperidin-1-yl]aniline.
What is the SMILES notation for 3-fluoro-N-methyl-2-[4-(2-oxa-5-azabicyclo[2.2.1]heptan-5-ylmethyl)piperidin-1-yl]aniline?
The canonical SMILES for 3-fluoro-N-methyl-2-[4-(2-oxa-5-azabicyclo[2.2.1]heptan-5-ylmethyl)piperidin-1-yl]aniline is CNc1cccc(F)c1N1CCC(CN2CC3CC2CO3)CC1.
What is the InChIKey of 3-fluoro-N-methyl-2-[4-(2-oxa-5-azabicyclo[2.2.1]heptan-5-ylmethyl)piperidin-1-yl]aniline?
The InChIKey is XRPRFKKNMOVTNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26FN3O/c1-20-17-4-2-3-16(19)18(17)21-7-5-13(6-8-21)10-22-11-15-9-14(22)12-23-15/h2-4,13-15,20H,5-12H2,1H3.
What are the key properties of 3-fluoro-N-methyl-2-[4-(2-oxa-5-azabicyclo[2.2.1]heptan-5-ylmethyl)piperidin-1-yl]aniline?
3-fluoro-N-methyl-2-[4-(2-oxa-5-azabicyclo[2.2.1]heptan-5-ylmethyl)piperidin-1-yl]aniline has a molecular weight of 319.42 g/mol, XLogP of 2.56, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-N-methyl-2-[4-(2-oxa-5-azabicyclo[2.2.1]heptan-5-ylmethyl)piperidin-1-yl]aniline is sourced from PubChem (CID 156796976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).