[1-[(2-chloro-6-fluorophenyl)methyl]-5-methylpyrrolidin-3-yl]methanamine

C13H18ClFN2 — CID 115486413

IUPAC[1-[(2-chloro-6-fluorophenyl)methyl]-5-methylpyrrolidin-3-yl]methanamine
SMILESCC1CC(CN)CN1Cc1c(F)cccc1Cl
InChIInChI=1S/C13H18ClFN2/c1-9-5-10(6-16)7-17(9)8-11-12(14)3-2-4-13(11)15/h2-4,9-10H,5-8,16H2,1H3
InChIKeyWIZHZTYZKGXKRW-UHFFFAOYSA-N
MW256.75 g/mol
LogP2.65
Rot. Bonds3

About [1-[(2-chloro-6-fluorophenyl)methyl]-5-methylpyrrolidin-3-yl]methanamine

[1-[(2-chloro-6-fluorophenyl)methyl]-5-methylpyrrolidin-3-yl]methanamine (PubChem CID 115486413) has the molecular formula C13H18ClFN2 and a molecular weight of 256.75 g/mol. Its IUPAC name is [1-[(2-chloro-6-fluorophenyl)methyl]-5-methylpyrrolidin-3-yl]methanamine.

Molecular Properties

Compound Name[1-[(2-chloro-6-fluorophenyl)methyl]-5-methylpyrrolidin-3-yl]methanamine
PubChem CID115486413
Molecular FormulaC13H18ClFN2
Molecular Weight256.75 g/mol
Exact Mass256.11
IUPAC Name[1-[(2-chloro-6-fluorophenyl)methyl]-5-methylpyrrolidin-3-yl]methanamine
SMILESCC1CC(CN)CN1Cc1c(F)cccc1Cl
InChIInChI=1S/C13H18ClFN2/c1-9-5-10(6-16)7-17(9)8-11-12(14)3-2-4-13(11)15/h2-4,9-10H,5-8,16H2,1H3
InChIKeyWIZHZTYZKGXKRW-UHFFFAOYSA-N
XLogP2.65
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.75
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of [1-[(2-chloro-6-fluorophenyl)methyl]-5-methylpyrrolidin-3-yl]methanamine?
The IUPAC name of [1-[(2-chloro-6-fluorophenyl)methyl]-5-methylpyrrolidin-3-yl]methanamine (CID 115486413) is [1-[(2-chloro-6-fluorophenyl)methyl]-5-methylpyrrolidin-3-yl]methanamine.
What is the SMILES notation for [1-[(2-chloro-6-fluorophenyl)methyl]-5-methylpyrrolidin-3-yl]methanamine?
The canonical SMILES for [1-[(2-chloro-6-fluorophenyl)methyl]-5-methylpyrrolidin-3-yl]methanamine is CC1CC(CN)CN1Cc1c(F)cccc1Cl.
What is the InChIKey of [1-[(2-chloro-6-fluorophenyl)methyl]-5-methylpyrrolidin-3-yl]methanamine?
The InChIKey is WIZHZTYZKGXKRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClFN2/c1-9-5-10(6-16)7-17(9)8-11-12(14)3-2-4-13(11)15/h2-4,9-10H,5-8,16H2,1H3.
What are the key properties of [1-[(2-chloro-6-fluorophenyl)methyl]-5-methylpyrrolidin-3-yl]methanamine?
[1-[(2-chloro-6-fluorophenyl)methyl]-5-methylpyrrolidin-3-yl]methanamine has a molecular weight of 256.75 g/mol, XLogP of 2.65, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(2-chloro-6-fluorophenyl)methyl]-5-methylpyrrolidin-3-yl]methanamine is sourced from PubChem (CID 115486413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).