1-(5-bromopyrimidin-2-yl)-N-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-amine;hydrochloride

C16H16BrClF4N4 — CID 87180659

IUPAC1-(5-bromopyrimidin-2-yl)-N-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-amine;hydrochloride
SMILESCl.Fc1ccc(CNC2CCN(c3ncc(Br)cn3)C2)c(C(F)(F)F)c1
InChIInChI=1S/C16H15BrF4N4.ClH/c17-11-7-23-15(24-8-11)25-4-3-13(9-25)22-6-10-1-2-12(18)5-14(10)16(19,20)21;/h1-2,5,7-8,13,22H,3-4,6,9H2;1H
InChIKeyBZSDGQVIPFKVPX-UHFFFAOYSA-N
MW455.68 g/mol
LogP4.19
Rot. Bonds4

About 1-(5-bromopyrimidin-2-yl)-N-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-amine;hydrochloride

1-(5-bromopyrimidin-2-yl)-N-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-amine;hydrochloride (PubChem CID 87180659) has the molecular formula C16H16BrClF4N4 and a molecular weight of 455.68 g/mol. Its IUPAC name is 1-(5-bromopyrimidin-2-yl)-N-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-amine;hydrochloride.

Molecular Properties

Compound Name1-(5-bromopyrimidin-2-yl)-N-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-amine;hydrochloride
PubChem CID87180659
Molecular FormulaC16H16BrClF4N4
Molecular Weight455.68 g/mol
Exact Mass454.02
IUPAC Name1-(5-bromopyrimidin-2-yl)-N-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-amine;hydrochloride
SMILESCl.Fc1ccc(CNC2CCN(c3ncc(Br)cn3)C2)c(C(F)(F)F)c1
InChIInChI=1S/C16H15BrF4N4.ClH/c17-11-7-23-15(24-8-11)25-4-3-13(9-25)22-6-10-1-2-12(18)5-14(10)16(19,20)21;/h1-2,5,7-8,13,22H,3-4,6,9H2;1H
InChIKeyBZSDGQVIPFKVPX-UHFFFAOYSA-N
XLogP4.19
TPSA41.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.68
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(5-bromopyrimidin-2-yl)-N-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-amine;hydrochloride?
The IUPAC name of 1-(5-bromopyrimidin-2-yl)-N-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-amine;hydrochloride (CID 87180659) is 1-(5-bromopyrimidin-2-yl)-N-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-amine;hydrochloride.
What is the SMILES notation for 1-(5-bromopyrimidin-2-yl)-N-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-amine;hydrochloride?
The canonical SMILES for 1-(5-bromopyrimidin-2-yl)-N-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-amine;hydrochloride is Cl.Fc1ccc(CNC2CCN(c3ncc(Br)cn3)C2)c(C(F)(F)F)c1.
What is the InChIKey of 1-(5-bromopyrimidin-2-yl)-N-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-amine;hydrochloride?
The InChIKey is BZSDGQVIPFKVPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15BrF4N4.ClH/c17-11-7-23-15(24-8-11)25-4-3-13(9-25)22-6-10-1-2-12(18)5-14(10)16(19,20)21;/h1-2,5,7-8,13,22H,3-4,6,9H2;1H.
What are the key properties of 1-(5-bromopyrimidin-2-yl)-N-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-amine;hydrochloride?
1-(5-bromopyrimidin-2-yl)-N-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-amine;hydrochloride has a molecular weight of 455.68 g/mol, XLogP of 4.19, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-bromopyrimidin-2-yl)-N-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-amine;hydrochloride is sourced from PubChem (CID 87180659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).