[1-[1-(3-chloro-4-fluorophenyl)ethyl]-5-methylpyrrolidin-3-yl]methanamine

C14H20ClFN2 — CID 113320017

IUPAC[1-[1-(3-chloro-4-fluorophenyl)ethyl]-5-methylpyrrolidin-3-yl]methanamine
SMILESCC1CC(CN)CN1C(C)c1ccc(F)c(Cl)c1
InChIInChI=1S/C14H20ClFN2/c1-9-5-11(7-17)8-18(9)10(2)12-3-4-14(16)13(15)6-12/h3-4,6,9-11H,5,7-8,17H2,1-2H3
InChIKeyMWXJWOKGMVFBMO-UHFFFAOYSA-N
MW270.78 g/mol
LogP3.21
Rot. Bonds3

About [1-[1-(3-chloro-4-fluorophenyl)ethyl]-5-methylpyrrolidin-3-yl]methanamine

[1-[1-(3-chloro-4-fluorophenyl)ethyl]-5-methylpyrrolidin-3-yl]methanamine (PubChem CID 113320017) has the molecular formula C14H20ClFN2 and a molecular weight of 270.78 g/mol. Its IUPAC name is [1-[1-(3-chloro-4-fluorophenyl)ethyl]-5-methylpyrrolidin-3-yl]methanamine.

Molecular Properties

Compound Name[1-[1-(3-chloro-4-fluorophenyl)ethyl]-5-methylpyrrolidin-3-yl]methanamine
PubChem CID113320017
Molecular FormulaC14H20ClFN2
Molecular Weight270.78 g/mol
Exact Mass270.13
IUPAC Name[1-[1-(3-chloro-4-fluorophenyl)ethyl]-5-methylpyrrolidin-3-yl]methanamine
SMILESCC1CC(CN)CN1C(C)c1ccc(F)c(Cl)c1
InChIInChI=1S/C14H20ClFN2/c1-9-5-11(7-17)8-18(9)10(2)12-3-4-14(16)13(15)6-12/h3-4,6,9-11H,5,7-8,17H2,1-2H3
InChIKeyMWXJWOKGMVFBMO-UHFFFAOYSA-N
XLogP3.21
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.78
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of [1-[1-(3-chloro-4-fluorophenyl)ethyl]-5-methylpyrrolidin-3-yl]methanamine?
The IUPAC name of [1-[1-(3-chloro-4-fluorophenyl)ethyl]-5-methylpyrrolidin-3-yl]methanamine (CID 113320017) is [1-[1-(3-chloro-4-fluorophenyl)ethyl]-5-methylpyrrolidin-3-yl]methanamine.
What is the SMILES notation for [1-[1-(3-chloro-4-fluorophenyl)ethyl]-5-methylpyrrolidin-3-yl]methanamine?
The canonical SMILES for [1-[1-(3-chloro-4-fluorophenyl)ethyl]-5-methylpyrrolidin-3-yl]methanamine is CC1CC(CN)CN1C(C)c1ccc(F)c(Cl)c1.
What is the InChIKey of [1-[1-(3-chloro-4-fluorophenyl)ethyl]-5-methylpyrrolidin-3-yl]methanamine?
The InChIKey is MWXJWOKGMVFBMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20ClFN2/c1-9-5-11(7-17)8-18(9)10(2)12-3-4-14(16)13(15)6-12/h3-4,6,9-11H,5,7-8,17H2,1-2H3.
What are the key properties of [1-[1-(3-chloro-4-fluorophenyl)ethyl]-5-methylpyrrolidin-3-yl]methanamine?
[1-[1-(3-chloro-4-fluorophenyl)ethyl]-5-methylpyrrolidin-3-yl]methanamine has a molecular weight of 270.78 g/mol, XLogP of 3.21, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[1-(3-chloro-4-fluorophenyl)ethyl]-5-methylpyrrolidin-3-yl]methanamine is sourced from PubChem (CID 113320017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).