[5-[4-chloro-2-(trifluoromethyl)phenyl]-1-methylpyrrolidin-3-yl]methanamine

C13H16ClF3N2 — CID 117117198

IUPAC[5-[4-chloro-2-(trifluoromethyl)phenyl]-1-methylpyrrolidin-3-yl]methanamine
SMILESCN1CC(CN)CC1c1ccc(Cl)cc1C(F)(F)F
InChIInChI=1S/C13H16ClF3N2/c1-19-7-8(6-18)4-12(19)10-3-2-9(14)5-11(10)13(15,16)17/h2-3,5,8,12H,4,6-7,18H2,1H3
InChIKeyXFIDRUPNTAUXDM-UHFFFAOYSA-N
MW292.73 g/mol
LogP3.31
Rot. Bonds2

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

[5-[4-chloro-2-(trifluoromethyl)phenyl]-1-methylpyrrolidin-3-yl]methanamine (PubChem CID 117117198) has the molecular formula C13H16ClF3N2 and a molecular weight of 292.73 g/mol. Its IUPAC name is [5-[4-chloro-2-(trifluoromethyl)phenyl]-1-methylpyrrolidin-3-yl]methanamine.

Molecular Properties

Compound Name[5-[4-chloro-2-(trifluoromethyl)phenyl]-1-methylpyrrolidin-3-yl]methanamine
PubChem CID117117198
Molecular FormulaC13H16ClF3N2
Molecular Weight292.73 g/mol
Exact Mass292.10
IUPAC Name[5-[4-chloro-2-(trifluoromethyl)phenyl]-1-methylpyrrolidin-3-yl]methanamine
SMILESCN1CC(CN)CC1c1ccc(Cl)cc1C(F)(F)F
InChIInChI=1S/C13H16ClF3N2/c1-19-7-8(6-18)4-12(19)10-3-2-9(14)5-11(10)13(15,16)17/h2-3,5,8,12H,4,6-7,18H2,1H3
InChIKeyXFIDRUPNTAUXDM-UHFFFAOYSA-N
XLogP3.31
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.73
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of [5-[4-chloro-2-(trifluoromethyl)phenyl]-1-methylpyrrolidin-3-yl]methanamine?
The IUPAC name of [5-[4-chloro-2-(trifluoromethyl)phenyl]-1-methylpyrrolidin-3-yl]methanamine (CID 117117198) is [5-[4-chloro-2-(trifluoromethyl)phenyl]-1-methylpyrrolidin-3-yl]methanamine.
What is the SMILES notation for [5-[4-chloro-2-(trifluoromethyl)phenyl]-1-methylpyrrolidin-3-yl]methanamine?
The canonical SMILES for [5-[4-chloro-2-(trifluoromethyl)phenyl]-1-methylpyrrolidin-3-yl]methanamine is CN1CC(CN)CC1c1ccc(Cl)cc1C(F)(F)F.
What is the InChIKey of [5-[4-chloro-2-(trifluoromethyl)phenyl]-1-methylpyrrolidin-3-yl]methanamine?
The InChIKey is XFIDRUPNTAUXDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClF3N2/c1-19-7-8(6-18)4-12(19)10-3-2-9(14)5-11(10)13(15,16)17/h2-3,5,8,12H,4,6-7,18H2,1H3.
What are the key properties of [5-[4-chloro-2-(trifluoromethyl)phenyl]-1-methylpyrrolidin-3-yl]methanamine?
[5-[4-chloro-2-(trifluoromethyl)phenyl]-1-methylpyrrolidin-3-yl]methanamine has a molecular weight of 292.73 g/mol, XLogP of 3.31, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[4-chloro-2-(trifluoromethyl)phenyl]-1-methylpyrrolidin-3-yl]methanamine is sourced from PubChem (CID 117117198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).