[1-methyl-5-(2,4,5-trifluoro-3-methoxyphenyl)pyrrolidin-3-yl]methanamine

C13H17F3N2O — CID 117117215

IUPAC[1-methyl-5-(2,4,5-trifluoro-3-methoxyphenyl)pyrrolidin-3-yl]methanamine
SMILESCOc1c(F)c(F)cc(C2CC(CN)CN2C)c1F
InChIInChI=1S/C13H17F3N2O/c1-18-6-7(5-17)3-10(18)8-4-9(14)12(16)13(19-2)11(8)15/h4,7,10H,3,5-6,17H2,1-2H3
InChIKeyXFGUWDONULVBOL-UHFFFAOYSA-N
MW274.29 g/mol
LogP2.06
Rot. Bonds3

About [1-methyl-5-(2,4,5-trifluoro-3-methoxyphenyl)pyrrolidin-3-yl]methanamine

[1-methyl-5-(2,4,5-trifluoro-3-methoxyphenyl)pyrrolidin-3-yl]methanamine (PubChem CID 117117215) has the molecular formula C13H17F3N2O and a molecular weight of 274.29 g/mol. Its IUPAC name is [1-methyl-5-(2,4,5-trifluoro-3-methoxyphenyl)pyrrolidin-3-yl]methanamine.

Molecular Properties

Compound Name[1-methyl-5-(2,4,5-trifluoro-3-methoxyphenyl)pyrrolidin-3-yl]methanamine
PubChem CID117117215
Molecular FormulaC13H17F3N2O
Molecular Weight274.29 g/mol
Exact Mass274.13
IUPAC Name[1-methyl-5-(2,4,5-trifluoro-3-methoxyphenyl)pyrrolidin-3-yl]methanamine
SMILESCOc1c(F)c(F)cc(C2CC(CN)CN2C)c1F
InChIInChI=1S/C13H17F3N2O/c1-18-6-7(5-17)3-10(18)8-4-9(14)12(16)13(19-2)11(8)15/h4,7,10H,3,5-6,17H2,1-2H3
InChIKeyXFGUWDONULVBOL-UHFFFAOYSA-N
XLogP2.06
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.29
LogP ≤ 52.06
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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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
2-[4-(aminomethyl)-1-methylpyrrolidin-2-yl]-4-fluoro-5-methoxyphenol
CID 117389235
[5-(5-chloro-2,3-dimethoxy-4-methylphenyl)-1-methylpyrrolidin-3-yl]methanamine
CID 117481351
[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
[5-(4-fluoro-2,5-dimethoxy-3,6-dimethylphenyl)-1-methylpyrrolidin-3-yl]methanamine
CID 117477745
3-[4-(aminomethyl)-1-methylpyrrolidin-2-yl]-4-fluoro-5-methoxybenzene-1,2-diol
CID 117429040
[5-(2-fluoro-4,6-dimethoxyphenyl)-1-methylpyrrolidin-3-yl]methanamine
CID 117424729
[5-(5-ethyl-4-fluoro-2-methoxyphenyl)-1-methylpyrrolidin-3-yl]methanamine
CID 117420275
[5-[5-chloro-2,3-difluoro-4-(methoxymethyl)phenyl]-1-methylpyrrolidin-3-yl]methanamine
CID 117490084
[1-methyl-5-(2,3,4-trimethoxyphenyl)pyrrolidin-3-yl]methanamine
CID 117450281

Frequently Asked Questions

What is the IUPAC name of [1-methyl-5-(2,4,5-trifluoro-3-methoxyphenyl)pyrrolidin-3-yl]methanamine?
The IUPAC name of [1-methyl-5-(2,4,5-trifluoro-3-methoxyphenyl)pyrrolidin-3-yl]methanamine (CID 117117215) is [1-methyl-5-(2,4,5-trifluoro-3-methoxyphenyl)pyrrolidin-3-yl]methanamine.
What is the SMILES notation for [1-methyl-5-(2,4,5-trifluoro-3-methoxyphenyl)pyrrolidin-3-yl]methanamine?
The canonical SMILES for [1-methyl-5-(2,4,5-trifluoro-3-methoxyphenyl)pyrrolidin-3-yl]methanamine is COc1c(F)c(F)cc(C2CC(CN)CN2C)c1F.
What is the InChIKey of [1-methyl-5-(2,4,5-trifluoro-3-methoxyphenyl)pyrrolidin-3-yl]methanamine?
The InChIKey is XFGUWDONULVBOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F3N2O/c1-18-6-7(5-17)3-10(18)8-4-9(14)12(16)13(19-2)11(8)15/h4,7,10H,3,5-6,17H2,1-2H3.
What are the key properties of [1-methyl-5-(2,4,5-trifluoro-3-methoxyphenyl)pyrrolidin-3-yl]methanamine?
[1-methyl-5-(2,4,5-trifluoro-3-methoxyphenyl)pyrrolidin-3-yl]methanamine has a molecular weight of 274.29 g/mol, XLogP of 2.06, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-methyl-5-(2,4,5-trifluoro-3-methoxyphenyl)pyrrolidin-3-yl]methanamine is sourced from PubChem (CID 117117215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).