N-[6-chloro-4-(trifluoromethyl)pyridazin-3-yl]-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-5-amine;hydrochloride

C12H15Cl2F3N4 — CID 166794417

IUPACN-[6-chloro-4-(trifluoromethyl)pyridazin-3-yl]-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-5-amine;hydrochloride
SMILESCl.FC(F)(F)c1cc(Cl)nnc1NC1CC2CNCC2C1
InChIInChI=1S/C12H14ClF3N4.ClH/c13-10-3-9(12(14,15)16)11(20-19-10)18-8-1-6-4-17-5-7(6)2-8;/h3,6-8,17H,1-2,4-5H2,(H,18,20);1H
InChIKeyCZMNTVDMWBBEOD-UHFFFAOYSA-N
MW343.18 g/mol
LogP2.98
Rot. Bonds2

About N-[6-chloro-4-(trifluoromethyl)pyridazin-3-yl]-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-5-amine;hydrochloride

N-[6-chloro-4-(trifluoromethyl)pyridazin-3-yl]-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-5-amine;hydrochloride (PubChem CID 166794417) has the molecular formula C12H15Cl2F3N4 and a molecular weight of 343.18 g/mol. Its IUPAC name is N-[6-chloro-4-(trifluoromethyl)pyridazin-3-yl]-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-5-amine;hydrochloride.

Molecular Properties

Compound NameN-[6-chloro-4-(trifluoromethyl)pyridazin-3-yl]-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-5-amine;hydrochloride
PubChem CID166794417
Molecular FormulaC12H15Cl2F3N4
Molecular Weight343.18 g/mol
Exact Mass342.06
IUPAC NameN-[6-chloro-4-(trifluoromethyl)pyridazin-3-yl]-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-5-amine;hydrochloride
SMILESCl.FC(F)(F)c1cc(Cl)nnc1NC1CC2CNCC2C1
InChIInChI=1S/C12H14ClF3N4.ClH/c13-10-3-9(12(14,15)16)11(20-19-10)18-8-1-6-4-17-5-7(6)2-8;/h3,6-8,17H,1-2,4-5H2,(H,18,20);1H
InChIKeyCZMNTVDMWBBEOD-UHFFFAOYSA-N
XLogP2.98
TPSA49.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.18
LogP ≤ 52.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[6-chloro-4-(trifluoromethyl)pyridazin-3-yl]-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-5-amine;hydrochloride?
The IUPAC name of N-[6-chloro-4-(trifluoromethyl)pyridazin-3-yl]-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-5-amine;hydrochloride (CID 166794417) is N-[6-chloro-4-(trifluoromethyl)pyridazin-3-yl]-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-5-amine;hydrochloride.
What is the SMILES notation for N-[6-chloro-4-(trifluoromethyl)pyridazin-3-yl]-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-5-amine;hydrochloride?
The canonical SMILES for N-[6-chloro-4-(trifluoromethyl)pyridazin-3-yl]-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-5-amine;hydrochloride is Cl.FC(F)(F)c1cc(Cl)nnc1NC1CC2CNCC2C1.
What is the InChIKey of N-[6-chloro-4-(trifluoromethyl)pyridazin-3-yl]-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-5-amine;hydrochloride?
The InChIKey is CZMNTVDMWBBEOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClF3N4.ClH/c13-10-3-9(12(14,15)16)11(20-19-10)18-8-1-6-4-17-5-7(6)2-8;/h3,6-8,17H,1-2,4-5H2,(H,18,20);1H.
What are the key properties of N-[6-chloro-4-(trifluoromethyl)pyridazin-3-yl]-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-5-amine;hydrochloride?
N-[6-chloro-4-(trifluoromethyl)pyridazin-3-yl]-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-5-amine;hydrochloride has a molecular weight of 343.18 g/mol, XLogP of 2.98, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-chloro-4-(trifluoromethyl)pyridazin-3-yl]-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-5-amine;hydrochloride is sourced from PubChem (CID 166794417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).