[5-(3-chloro-4,5-difluorophenyl)-1-methylpyrrolidin-3-yl]methanamine

C12H15ClF2N2 — CID 117406207

IUPAC[5-(3-chloro-4,5-difluorophenyl)-1-methylpyrrolidin-3-yl]methanamine
SMILESCN1CC(CN)CC1c1cc(F)c(F)c(Cl)c1
InChIInChI=1S/C12H15ClF2N2/c1-17-6-7(5-16)2-11(17)8-3-9(13)12(15)10(14)4-8/h3-4,7,11H,2,5-6,16H2,1H3
InChIKeyPZJIUVCZNLIZQY-UHFFFAOYSA-N
MW260.71 g/mol
LogP2.57
Rot. Bonds2

About [5-(3-chloro-4,5-difluorophenyl)-1-methylpyrrolidin-3-yl]methanamine

[5-(3-chloro-4,5-difluorophenyl)-1-methylpyrrolidin-3-yl]methanamine (PubChem CID 117406207) has the molecular formula C12H15ClF2N2 and a molecular weight of 260.71 g/mol. Its IUPAC name is [5-(3-chloro-4,5-difluorophenyl)-1-methylpyrrolidin-3-yl]methanamine.

Molecular Properties

Compound Name[5-(3-chloro-4,5-difluorophenyl)-1-methylpyrrolidin-3-yl]methanamine
PubChem CID117406207
Molecular FormulaC12H15ClF2N2
Molecular Weight260.71 g/mol
Exact Mass260.09
IUPAC Name[5-(3-chloro-4,5-difluorophenyl)-1-methylpyrrolidin-3-yl]methanamine
SMILESCN1CC(CN)CC1c1cc(F)c(F)c(Cl)c1
InChIInChI=1S/C12H15ClF2N2/c1-17-6-7(5-16)2-11(17)8-3-9(13)12(15)10(14)4-8/h3-4,7,11H,2,5-6,16H2,1H3
InChIKeyPZJIUVCZNLIZQY-UHFFFAOYSA-N
XLogP2.57
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.71
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [5-(3-chloro-4,5-difluorophenyl)-1-methylpyrrolidin-3-yl]methanamine?
The IUPAC name of [5-(3-chloro-4,5-difluorophenyl)-1-methylpyrrolidin-3-yl]methanamine (CID 117406207) is [5-(3-chloro-4,5-difluorophenyl)-1-methylpyrrolidin-3-yl]methanamine.
What is the SMILES notation for [5-(3-chloro-4,5-difluorophenyl)-1-methylpyrrolidin-3-yl]methanamine?
The canonical SMILES for [5-(3-chloro-4,5-difluorophenyl)-1-methylpyrrolidin-3-yl]methanamine is CN1CC(CN)CC1c1cc(F)c(F)c(Cl)c1.
What is the InChIKey of [5-(3-chloro-4,5-difluorophenyl)-1-methylpyrrolidin-3-yl]methanamine?
The InChIKey is PZJIUVCZNLIZQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClF2N2/c1-17-6-7(5-16)2-11(17)8-3-9(13)12(15)10(14)4-8/h3-4,7,11H,2,5-6,16H2,1H3.
What are the key properties of [5-(3-chloro-4,5-difluorophenyl)-1-methylpyrrolidin-3-yl]methanamine?
[5-(3-chloro-4,5-difluorophenyl)-1-methylpyrrolidin-3-yl]methanamine has a molecular weight of 260.71 g/mol, XLogP of 2.57, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(3-chloro-4,5-difluorophenyl)-1-methylpyrrolidin-3-yl]methanamine is sourced from PubChem (CID 117406207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).