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

C14H19ClF2N2O — CID 117490084

IUPAC[5-[5-chloro-2,3-difluoro-4-(methoxymethyl)phenyl]-1-methylpyrrolidin-3-yl]methanamine
SMILESCOCc1c(Cl)cc(C2CC(CN)CN2C)c(F)c1F
InChIInChI=1S/C14H19ClF2N2O/c1-19-6-8(5-18)3-12(19)9-4-11(15)10(7-20-2)14(17)13(9)16/h4,8,12H,3,5-7,18H2,1-2H3
InChIKeyKFBWIPWGQAUJQF-UHFFFAOYSA-N
MW304.77 g/mol
LogP2.72
Rot. Bonds4

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

[5-[5-chloro-2,3-difluoro-4-(methoxymethyl)phenyl]-1-methylpyrrolidin-3-yl]methanamine (PubChem CID 117490084) has the molecular formula C14H19ClF2N2O and a molecular weight of 304.77 g/mol. Its IUPAC name is [5-[5-chloro-2,3-difluoro-4-(methoxymethyl)phenyl]-1-methylpyrrolidin-3-yl]methanamine.

Molecular Properties

Compound Name[5-[5-chloro-2,3-difluoro-4-(methoxymethyl)phenyl]-1-methylpyrrolidin-3-yl]methanamine
PubChem CID117490084
Molecular FormulaC14H19ClF2N2O
Molecular Weight304.77 g/mol
Exact Mass304.12
IUPAC Name[5-[5-chloro-2,3-difluoro-4-(methoxymethyl)phenyl]-1-methylpyrrolidin-3-yl]methanamine
SMILESCOCc1c(Cl)cc(C2CC(CN)CN2C)c(F)c1F
InChIInChI=1S/C14H19ClF2N2O/c1-19-6-8(5-18)3-12(19)9-4-11(15)10(7-20-2)14(17)13(9)16/h4,8,12H,3,5-7,18H2,1-2H3
InChIKeyKFBWIPWGQAUJQF-UHFFFAOYSA-N
XLogP2.72
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.77
LogP ≤ 52.72
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-[5-chloro-2,3-difluoro-4-(methoxymethyl)phenyl]-1-methylpyrrolidin-3-yl]methanamine?
The IUPAC name of [5-[5-chloro-2,3-difluoro-4-(methoxymethyl)phenyl]-1-methylpyrrolidin-3-yl]methanamine (CID 117490084) is [5-[5-chloro-2,3-difluoro-4-(methoxymethyl)phenyl]-1-methylpyrrolidin-3-yl]methanamine.
What is the SMILES notation for [5-[5-chloro-2,3-difluoro-4-(methoxymethyl)phenyl]-1-methylpyrrolidin-3-yl]methanamine?
The canonical SMILES for [5-[5-chloro-2,3-difluoro-4-(methoxymethyl)phenyl]-1-methylpyrrolidin-3-yl]methanamine is COCc1c(Cl)cc(C2CC(CN)CN2C)c(F)c1F.
What is the InChIKey of [5-[5-chloro-2,3-difluoro-4-(methoxymethyl)phenyl]-1-methylpyrrolidin-3-yl]methanamine?
The InChIKey is KFBWIPWGQAUJQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19ClF2N2O/c1-19-6-8(5-18)3-12(19)9-4-11(15)10(7-20-2)14(17)13(9)16/h4,8,12H,3,5-7,18H2,1-2H3.
What are the key properties of [5-[5-chloro-2,3-difluoro-4-(methoxymethyl)phenyl]-1-methylpyrrolidin-3-yl]methanamine?
[5-[5-chloro-2,3-difluoro-4-(methoxymethyl)phenyl]-1-methylpyrrolidin-3-yl]methanamine has a molecular weight of 304.77 g/mol, XLogP of 2.72, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[5-chloro-2,3-difluoro-4-(methoxymethyl)phenyl]-1-methylpyrrolidin-3-yl]methanamine is sourced from PubChem (CID 117490084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).