N-[2-(4-bromopyrazol-1-yl)ethyl]-2,2-difluorospiro[2.5]octan-6-amine

C13H18BrF2N3 — CID 136569849

IUPACN-[2-(4-bromopyrazol-1-yl)ethyl]-2,2-difluorospiro[2.5]octan-6-amine
SMILESFC1(F)CC12CCC(NCCn1cc(Br)cn1)CC2
InChIInChI=1S/C13H18BrF2N3/c14-10-7-18-19(8-10)6-5-17-11-1-3-12(4-2-11)9-13(12,15)16/h7-8,11,17H,1-6,9H2
InChIKeyHPWCBLGITMKIPR-UHFFFAOYSA-N
MW334.21 g/mol
LogP3.20
Rot. Bonds4

About N-[2-(4-bromopyrazol-1-yl)ethyl]-2,2-difluorospiro[2.5]octan-6-amine

N-[2-(4-bromopyrazol-1-yl)ethyl]-2,2-difluorospiro[2.5]octan-6-amine (PubChem CID 136569849) has the molecular formula C13H18BrF2N3 and a molecular weight of 334.21 g/mol. Its IUPAC name is N-[2-(4-bromopyrazol-1-yl)ethyl]-2,2-difluorospiro[2.5]octan-6-amine.

Molecular Properties

Compound NameN-[2-(4-bromopyrazol-1-yl)ethyl]-2,2-difluorospiro[2.5]octan-6-amine
PubChem CID136569849
Molecular FormulaC13H18BrF2N3
Molecular Weight334.21 g/mol
Exact Mass333.07
IUPAC NameN-[2-(4-bromopyrazol-1-yl)ethyl]-2,2-difluorospiro[2.5]octan-6-amine
SMILESFC1(F)CC12CCC(NCCn1cc(Br)cn1)CC2
InChIInChI=1S/C13H18BrF2N3/c14-10-7-18-19(8-10)6-5-17-11-1-3-12(4-2-11)9-13(12,15)16/h7-8,11,17H,1-6,9H2
InChIKeyHPWCBLGITMKIPR-UHFFFAOYSA-N
XLogP3.20
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.21
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[2-(4-bromopyrazol-1-yl)ethyl]-2,2-difluorospiro[2.5]octan-6-amine?
The IUPAC name of N-[2-(4-bromopyrazol-1-yl)ethyl]-2,2-difluorospiro[2.5]octan-6-amine (CID 136569849) is N-[2-(4-bromopyrazol-1-yl)ethyl]-2,2-difluorospiro[2.5]octan-6-amine.
What is the SMILES notation for N-[2-(4-bromopyrazol-1-yl)ethyl]-2,2-difluorospiro[2.5]octan-6-amine?
The canonical SMILES for N-[2-(4-bromopyrazol-1-yl)ethyl]-2,2-difluorospiro[2.5]octan-6-amine is FC1(F)CC12CCC(NCCn1cc(Br)cn1)CC2.
What is the InChIKey of N-[2-(4-bromopyrazol-1-yl)ethyl]-2,2-difluorospiro[2.5]octan-6-amine?
The InChIKey is HPWCBLGITMKIPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrF2N3/c14-10-7-18-19(8-10)6-5-17-11-1-3-12(4-2-11)9-13(12,15)16/h7-8,11,17H,1-6,9H2.
What are the key properties of N-[2-(4-bromopyrazol-1-yl)ethyl]-2,2-difluorospiro[2.5]octan-6-amine?
N-[2-(4-bromopyrazol-1-yl)ethyl]-2,2-difluorospiro[2.5]octan-6-amine has a molecular weight of 334.21 g/mol, XLogP of 3.20, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-bromopyrazol-1-yl)ethyl]-2,2-difluorospiro[2.5]octan-6-amine is sourced from PubChem (CID 136569849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).