[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'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[5-(5-chloro-3-fluoro-2,4-dimethoxyphenyl)-1-methylpyrrolidin-3-yl]methanamine
CID 117487608
4-[4-(aminomethyl)-1-methylpyrrolidin-2-yl]-6-chloro-2-fluoro-3-methoxyphenol
CID 117466485
[5-[2,3-difluoro-4-(methoxymethyl)phenyl]-1-methylpyrrolidin-3-yl]methanamine
CID 117429058
[5-(5-chloro-2,4-difluorophenyl)-1-methylpyrrolidin-3-yl]methanamine
CID 117406206
[5-(5-chloro-2,3-dimethoxy-4-methylphenyl)-1-methylpyrrolidin-3-yl]methanamine
CID 117481351
[5-(2,5-dichloro-4-methoxyphenyl)-1-methylpyrrolidin-3-yl]methanamine
CID 117467090
[1-methyl-5-(2,4,5-trifluoro-3-methoxyphenyl)pyrrolidin-3-yl]methanamine
CID 117117215
[5-[2-fluoro-4-(methoxymethyl)phenyl]-1-methylpyrrolidin-3-yl]methanamine
CID 117384325
[5-(5-chloro-2-ethyl-3,4-dimethoxyphenyl)-1-methylpyrrolidin-3-yl]methanamine
CID 117497916
[5-[2-chloro-6-(methoxymethyl)phenyl]-1-methylpyrrolidin-3-yl]methanamine
CID 117425636
[5-(3-chloro-2-fluoro-6-methoxy-5-methylphenyl)-1-methylpyrrolidin-3-yl]methanamine
CID 117462547
[5-(2,3-difluoro-4-methoxyphenyl)-1-methylpyrrolidin-3-yl]methanamine
CID 117394097

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).