[5-(3-chloro-2,6-difluoro-4-methoxyphenyl)-1-methylpyrrolidin-3-yl]methanamine

C13H17ClF2N2O — CID 117469752

IUPAC[5-(3-chloro-2,6-difluoro-4-methoxyphenyl)-1-methylpyrrolidin-3-yl]methanamine
SMILESCOc1cc(F)c(C2CC(CN)CN2C)c(F)c1Cl
InChIInChI=1S/C13H17ClF2N2O/c1-18-6-7(5-17)3-9(18)11-8(15)4-10(19-2)12(14)13(11)16/h4,7,9H,3,5-6,17H2,1-2H3
InChIKeyMTROATPXJZEIGN-UHFFFAOYSA-N
MW290.74 g/mol
LogP2.58
Rot. Bonds3

About [5-(3-chloro-2,6-difluoro-4-methoxyphenyl)-1-methylpyrrolidin-3-yl]methanamine

[5-(3-chloro-2,6-difluoro-4-methoxyphenyl)-1-methylpyrrolidin-3-yl]methanamine (PubChem CID 117469752) has the molecular formula C13H17ClF2N2O and a molecular weight of 290.74 g/mol. Its IUPAC name is [5-(3-chloro-2,6-difluoro-4-methoxyphenyl)-1-methylpyrrolidin-3-yl]methanamine.

Molecular Properties

Compound Name[5-(3-chloro-2,6-difluoro-4-methoxyphenyl)-1-methylpyrrolidin-3-yl]methanamine
PubChem CID117469752
Molecular FormulaC13H17ClF2N2O
Molecular Weight290.74 g/mol
Exact Mass290.10
IUPAC Name[5-(3-chloro-2,6-difluoro-4-methoxyphenyl)-1-methylpyrrolidin-3-yl]methanamine
SMILESCOc1cc(F)c(C2CC(CN)CN2C)c(F)c1Cl
InChIInChI=1S/C13H17ClF2N2O/c1-18-6-7(5-17)3-9(18)11-8(15)4-10(19-2)12(14)13(11)16/h4,7,9H,3,5-6,17H2,1-2H3
InChIKeyMTROATPXJZEIGN-UHFFFAOYSA-N
XLogP2.58
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.74
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [5-(3-chloro-2,6-difluoro-4-methoxyphenyl)-1-methylpyrrolidin-3-yl]methanamine?
The IUPAC name of [5-(3-chloro-2,6-difluoro-4-methoxyphenyl)-1-methylpyrrolidin-3-yl]methanamine (CID 117469752) is [5-(3-chloro-2,6-difluoro-4-methoxyphenyl)-1-methylpyrrolidin-3-yl]methanamine.
What is the SMILES notation for [5-(3-chloro-2,6-difluoro-4-methoxyphenyl)-1-methylpyrrolidin-3-yl]methanamine?
The canonical SMILES for [5-(3-chloro-2,6-difluoro-4-methoxyphenyl)-1-methylpyrrolidin-3-yl]methanamine is COc1cc(F)c(C2CC(CN)CN2C)c(F)c1Cl.
What is the InChIKey of [5-(3-chloro-2,6-difluoro-4-methoxyphenyl)-1-methylpyrrolidin-3-yl]methanamine?
The InChIKey is MTROATPXJZEIGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClF2N2O/c1-18-6-7(5-17)3-9(18)11-8(15)4-10(19-2)12(14)13(11)16/h4,7,9H,3,5-6,17H2,1-2H3.
What are the key properties of [5-(3-chloro-2,6-difluoro-4-methoxyphenyl)-1-methylpyrrolidin-3-yl]methanamine?
[5-(3-chloro-2,6-difluoro-4-methoxyphenyl)-1-methylpyrrolidin-3-yl]methanamine has a molecular weight of 290.74 g/mol, XLogP of 2.58, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(3-chloro-2,6-difluoro-4-methoxyphenyl)-1-methylpyrrolidin-3-yl]methanamine is sourced from PubChem (CID 117469752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).