N-[[1-[4-bromo-3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]methyl]cyclopropanamine

C15H18BrF3N2 — CID 64854781

IUPACN-[[1-[4-bromo-3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]methyl]cyclopropanamine
SMILESFC(F)(F)c1cc(N2CCC(CNC3CC3)C2)ccc1Br
InChIInChI=1S/C15H18BrF3N2/c16-14-4-3-12(7-13(14)15(17,18)19)21-6-5-10(9-21)8-20-11-1-2-11/h3-4,7,10-11,20H,1-2,5-6,8-9H2
InChIKeyLSWWGWWNHRMXCB-UHFFFAOYSA-N
MW363.22 g/mol
LogP4.05
Rot. Bonds4

About N-[[1-[4-bromo-3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]methyl]cyclopropanamine

N-[[1-[4-bromo-3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]methyl]cyclopropanamine (PubChem CID 64854781) has the molecular formula C15H18BrF3N2 and a molecular weight of 363.22 g/mol. Its IUPAC name is N-[[1-[4-bromo-3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]methyl]cyclopropanamine.

Molecular Properties

Compound NameN-[[1-[4-bromo-3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]methyl]cyclopropanamine
PubChem CID64854781
Molecular FormulaC15H18BrF3N2
Molecular Weight363.22 g/mol
Exact Mass362.06
IUPAC NameN-[[1-[4-bromo-3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]methyl]cyclopropanamine
SMILESFC(F)(F)c1cc(N2CCC(CNC3CC3)C2)ccc1Br
InChIInChI=1S/C15H18BrF3N2/c16-14-4-3-12(7-13(14)15(17,18)19)21-6-5-10(9-21)8-20-11-1-2-11/h3-4,7,10-11,20H,1-2,5-6,8-9H2
InChIKeyLSWWGWWNHRMXCB-UHFFFAOYSA-N
XLogP4.05
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.22
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-[[1-[4-bromo-3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]methyl]cyclopropanamine?
The IUPAC name of N-[[1-[4-bromo-3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]methyl]cyclopropanamine (CID 64854781) is N-[[1-[4-bromo-3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]methyl]cyclopropanamine.
What is the SMILES notation for N-[[1-[4-bromo-3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]methyl]cyclopropanamine?
The canonical SMILES for N-[[1-[4-bromo-3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]methyl]cyclopropanamine is FC(F)(F)c1cc(N2CCC(CNC3CC3)C2)ccc1Br.
What is the InChIKey of N-[[1-[4-bromo-3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]methyl]cyclopropanamine?
The InChIKey is LSWWGWWNHRMXCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18BrF3N2/c16-14-4-3-12(7-13(14)15(17,18)19)21-6-5-10(9-21)8-20-11-1-2-11/h3-4,7,10-11,20H,1-2,5-6,8-9H2.
What are the key properties of N-[[1-[4-bromo-3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]methyl]cyclopropanamine?
N-[[1-[4-bromo-3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]methyl]cyclopropanamine has a molecular weight of 363.22 g/mol, XLogP of 4.05, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-[4-bromo-3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]methyl]cyclopropanamine is sourced from PubChem (CID 64854781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).