N-(2,2-difluoroethyl)-N-[2-[(2R)-1-methylpyrrolidin-2-yl]ethyl]but-3-en-1-amine

C13H24F2N2 — CID 169170818

IUPACN-(2,2-difluoroethyl)-N-[2-[(2R)-1-methylpyrrolidin-2-yl]ethyl]but-3-en-1-amine
SMILESC=CCCN(CC[C@H]1CCCN1C)CC(F)F
InChIInChI=1S/C13H24F2N2/c1-3-4-9-17(11-13(14)15)10-7-12-6-5-8-16(12)2/h3,12-13H,1,4-11H2,2H3/t12-/m1/s1
InChIKeyNETHOWGOZKLQCN-GFCCVEGCSA-N
MW246.34 g/mol
LogP2.61
Rot. Bonds8

About N-(2,2-difluoroethyl)-N-[2-[(2R)-1-methylpyrrolidin-2-yl]ethyl]but-3-en-1-amine

N-(2,2-difluoroethyl)-N-[2-[(2R)-1-methylpyrrolidin-2-yl]ethyl]but-3-en-1-amine (PubChem CID 169170818) has the molecular formula C13H24F2N2 and a molecular weight of 246.34 g/mol. Its IUPAC name is N-(2,2-difluoroethyl)-N-[2-[(2R)-1-methylpyrrolidin-2-yl]ethyl]but-3-en-1-amine.

Molecular Properties

Compound NameN-(2,2-difluoroethyl)-N-[2-[(2R)-1-methylpyrrolidin-2-yl]ethyl]but-3-en-1-amine
PubChem CID169170818
Molecular FormulaC13H24F2N2
Molecular Weight246.34 g/mol
Exact Mass246.19
IUPAC NameN-(2,2-difluoroethyl)-N-[2-[(2R)-1-methylpyrrolidin-2-yl]ethyl]but-3-en-1-amine
SMILESC=CCCN(CC[C@H]1CCCN1C)CC(F)F
InChIInChI=1S/C13H24F2N2/c1-3-4-9-17(11-13(14)15)10-7-12-6-5-8-16(12)2/h3,12-13H,1,4-11H2,2H3/t12-/m1/s1
InChIKeyNETHOWGOZKLQCN-GFCCVEGCSA-N
XLogP2.61
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.34
LogP ≤ 52.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1,2-dimethyl-3-[(1-methylpyrrolidin-2-yl)methyl]-1-pent-4-enylguanidine;hydroiodide
CID 109498685
2-butyl-1-methylpyrrolidine;fluoroform;prop-2-ene-1-sulfonic acid
CID 174876415
N-(2-bromoethyl)-N-[2-(1-methylpiperidin-2-yl)ethyl]propan-1-amine
CID 107913819
ethane;N-methyl-3-(1-methylpyrrolidin-2-yl)propan-1-amine
CID 145468327
2-[2-(1-methylpiperidin-2-yl)ethyl-propylamino]acetonitrile
CID 103766528
N-[[(2S)-1-methylpyrrolidin-2-yl]methyl]-N-propan-2-ylpropan-2-amine
CID 59904541
N-benzyl-N-[(2,6-dichlorophenyl)methyl]-2-(1-methylpyrrolidin-2-yl)ethanamine
CID 10270921
N-(2-but-3-enoxyethyl)-2-(1-methylpiperidin-2-yl)ethanamine
CID 106401471
N-(2-bromoethyl)-N-[2-(1-methylpiperidin-2-yl)ethyl]pentan-3-amine
CID 114015262
1-methyl-2-(2-pyrrolidin-1-ylethyl)pyrrolidine
CID 59939510
2-but-3-enyl-1-propylpyrrolidine
CID 155306373
2-methyl-2-N-[2-(1-methylpiperidin-2-yl)ethyl]-2-N-propylpropane-1,2-diamine
CID 107911289

Frequently Asked Questions

What is the IUPAC name of N-(2,2-difluoroethyl)-N-[2-[(2R)-1-methylpyrrolidin-2-yl]ethyl]but-3-en-1-amine?
The IUPAC name of N-(2,2-difluoroethyl)-N-[2-[(2R)-1-methylpyrrolidin-2-yl]ethyl]but-3-en-1-amine (CID 169170818) is N-(2,2-difluoroethyl)-N-[2-[(2R)-1-methylpyrrolidin-2-yl]ethyl]but-3-en-1-amine.
What is the SMILES notation for N-(2,2-difluoroethyl)-N-[2-[(2R)-1-methylpyrrolidin-2-yl]ethyl]but-3-en-1-amine?
The canonical SMILES for N-(2,2-difluoroethyl)-N-[2-[(2R)-1-methylpyrrolidin-2-yl]ethyl]but-3-en-1-amine is C=CCCN(CC[C@H]1CCCN1C)CC(F)F.
What is the InChIKey of N-(2,2-difluoroethyl)-N-[2-[(2R)-1-methylpyrrolidin-2-yl]ethyl]but-3-en-1-amine?
The InChIKey is NETHOWGOZKLQCN-GFCCVEGCSA-N. The full InChI is InChI=1S/C13H24F2N2/c1-3-4-9-17(11-13(14)15)10-7-12-6-5-8-16(12)2/h3,12-13H,1,4-11H2,2H3/t12-/m1/s1.
What are the key properties of N-(2,2-difluoroethyl)-N-[2-[(2R)-1-methylpyrrolidin-2-yl]ethyl]but-3-en-1-amine?
N-(2,2-difluoroethyl)-N-[2-[(2R)-1-methylpyrrolidin-2-yl]ethyl]but-3-en-1-amine has a molecular weight of 246.34 g/mol, XLogP of 2.61, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,2-difluoroethyl)-N-[2-[(2R)-1-methylpyrrolidin-2-yl]ethyl]but-3-en-1-amine is sourced from PubChem (CID 169170818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).