[5-[2,3-difluoro-4-(methoxymethyl)phenyl]-1-methylpyrrolidin-3-yl]methanamine

C14H20F2N2O — CID 117429058

IUPAC[5-[2,3-difluoro-4-(methoxymethyl)phenyl]-1-methylpyrrolidin-3-yl]methanamine
SMILESCOCc1ccc(C2CC(CN)CN2C)c(F)c1F
InChIInChI=1S/C14H20F2N2O/c1-18-7-9(6-17)5-12(18)11-4-3-10(8-19-2)13(15)14(11)16/h3-4,9,12H,5-8,17H2,1-2H3
InChIKeyOVTJYOIEKGSQIW-UHFFFAOYSA-N
MW270.32 g/mol
LogP2.06
Rot. Bonds4

About [5-[2,3-difluoro-4-(methoxymethyl)phenyl]-1-methylpyrrolidin-3-yl]methanamine

[5-[2,3-difluoro-4-(methoxymethyl)phenyl]-1-methylpyrrolidin-3-yl]methanamine (PubChem CID 117429058) has the molecular formula C14H20F2N2O and a molecular weight of 270.32 g/mol. Its IUPAC name is [5-[2,3-difluoro-4-(methoxymethyl)phenyl]-1-methylpyrrolidin-3-yl]methanamine.

Molecular Properties

Compound Name[5-[2,3-difluoro-4-(methoxymethyl)phenyl]-1-methylpyrrolidin-3-yl]methanamine
PubChem CID117429058
Molecular FormulaC14H20F2N2O
Molecular Weight270.32 g/mol
Exact Mass270.15
IUPAC Name[5-[2,3-difluoro-4-(methoxymethyl)phenyl]-1-methylpyrrolidin-3-yl]methanamine
SMILESCOCc1ccc(C2CC(CN)CN2C)c(F)c1F
InChIInChI=1S/C14H20F2N2O/c1-18-7-9(6-17)5-12(18)11-4-3-10(8-19-2)13(15)14(11)16/h3-4,9,12H,5-8,17H2,1-2H3
InChIKeyOVTJYOIEKGSQIW-UHFFFAOYSA-N
XLogP2.06
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.32
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [5-[2,3-difluoro-4-(methoxymethyl)phenyl]-1-methylpyrrolidin-3-yl]methanamine?
The IUPAC name of [5-[2,3-difluoro-4-(methoxymethyl)phenyl]-1-methylpyrrolidin-3-yl]methanamine (CID 117429058) is [5-[2,3-difluoro-4-(methoxymethyl)phenyl]-1-methylpyrrolidin-3-yl]methanamine.
What is the SMILES notation for [5-[2,3-difluoro-4-(methoxymethyl)phenyl]-1-methylpyrrolidin-3-yl]methanamine?
The canonical SMILES for [5-[2,3-difluoro-4-(methoxymethyl)phenyl]-1-methylpyrrolidin-3-yl]methanamine is COCc1ccc(C2CC(CN)CN2C)c(F)c1F.
What is the InChIKey of [5-[2,3-difluoro-4-(methoxymethyl)phenyl]-1-methylpyrrolidin-3-yl]methanamine?
The InChIKey is OVTJYOIEKGSQIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20F2N2O/c1-18-7-9(6-17)5-12(18)11-4-3-10(8-19-2)13(15)14(11)16/h3-4,9,12H,5-8,17H2,1-2H3.
What are the key properties of [5-[2,3-difluoro-4-(methoxymethyl)phenyl]-1-methylpyrrolidin-3-yl]methanamine?
[5-[2,3-difluoro-4-(methoxymethyl)phenyl]-1-methylpyrrolidin-3-yl]methanamine has a molecular weight of 270.32 g/mol, XLogP of 2.06, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[2,3-difluoro-4-(methoxymethyl)phenyl]-1-methylpyrrolidin-3-yl]methanamine is sourced from PubChem (CID 117429058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).