N-(2-chloroethyl)-N-(2,2-difluoroethyl)-3-pyrrolidin-1-ylpropan-1-amine

C11H21ClF2N2 — CID 107487828

IUPACN-(2-chloroethyl)-N-(2,2-difluoroethyl)-3-pyrrolidin-1-ylpropan-1-amine
SMILESFC(F)CN(CCCl)CCCN1CCCC1
InChIInChI=1S/C11H21ClF2N2/c12-4-9-16(10-11(13)14)8-3-7-15-5-1-2-6-15/h11H,1-10H2
InChIKeyMISFSCQTMOBEJR-UHFFFAOYSA-N
MW254.75 g/mol
LogP2.28
Rot. Bonds8

About N-(2-chloroethyl)-N-(2,2-difluoroethyl)-3-pyrrolidin-1-ylpropan-1-amine

N-(2-chloroethyl)-N-(2,2-difluoroethyl)-3-pyrrolidin-1-ylpropan-1-amine (PubChem CID 107487828) has the molecular formula C11H21ClF2N2 and a molecular weight of 254.75 g/mol. Its IUPAC name is N-(2-chloroethyl)-N-(2,2-difluoroethyl)-3-pyrrolidin-1-ylpropan-1-amine.

Molecular Properties

Compound NameN-(2-chloroethyl)-N-(2,2-difluoroethyl)-3-pyrrolidin-1-ylpropan-1-amine
PubChem CID107487828
Molecular FormulaC11H21ClF2N2
Molecular Weight254.75 g/mol
Exact Mass254.14
IUPAC NameN-(2-chloroethyl)-N-(2,2-difluoroethyl)-3-pyrrolidin-1-ylpropan-1-amine
SMILESFC(F)CN(CCCl)CCCN1CCCC1
InChIInChI=1S/C11H21ClF2N2/c12-4-9-16(10-11(13)14)8-3-7-15-5-1-2-6-15/h11H,1-10H2
InChIKeyMISFSCQTMOBEJR-UHFFFAOYSA-N
XLogP2.28
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.75
LogP ≤ 52.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(2-chloroethyl)-N-(2,2-difluoroethyl)-3-pyrrolidin-1-ylpropan-1-amine?
The IUPAC name of N-(2-chloroethyl)-N-(2,2-difluoroethyl)-3-pyrrolidin-1-ylpropan-1-amine (CID 107487828) is N-(2-chloroethyl)-N-(2,2-difluoroethyl)-3-pyrrolidin-1-ylpropan-1-amine.
What is the SMILES notation for N-(2-chloroethyl)-N-(2,2-difluoroethyl)-3-pyrrolidin-1-ylpropan-1-amine?
The canonical SMILES for N-(2-chloroethyl)-N-(2,2-difluoroethyl)-3-pyrrolidin-1-ylpropan-1-amine is FC(F)CN(CCCl)CCCN1CCCC1.
What is the InChIKey of N-(2-chloroethyl)-N-(2,2-difluoroethyl)-3-pyrrolidin-1-ylpropan-1-amine?
The InChIKey is MISFSCQTMOBEJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21ClF2N2/c12-4-9-16(10-11(13)14)8-3-7-15-5-1-2-6-15/h11H,1-10H2.
What are the key properties of N-(2-chloroethyl)-N-(2,2-difluoroethyl)-3-pyrrolidin-1-ylpropan-1-amine?
N-(2-chloroethyl)-N-(2,2-difluoroethyl)-3-pyrrolidin-1-ylpropan-1-amine has a molecular weight of 254.75 g/mol, XLogP of 2.28, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloroethyl)-N-(2,2-difluoroethyl)-3-pyrrolidin-1-ylpropan-1-amine is sourced from PubChem (CID 107487828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).