2-(difluoromethyl)-4,5,6,7-tetrahydroisoindol-4-amine

C9H12F2N2 — CID 83212681

IUPAC2-(difluoromethyl)-4,5,6,7-tetrahydroisoindol-4-amine
SMILESNC1CCCc2cn(C(F)F)cc21
InChIInChI=1S/C9H12F2N2/c10-9(11)13-4-6-2-1-3-8(12)7(6)5-13/h4-5,8-9H,1-3,12H2
InChIKeyRIBSHRUVNIPXMU-UHFFFAOYSA-N
MW186.21 g/mol
LogP2.22
Rot. Bonds1

About 2-(difluoromethyl)-4,5,6,7-tetrahydroisoindol-4-amine

2-(difluoromethyl)-4,5,6,7-tetrahydroisoindol-4-amine (PubChem CID 83212681) has the molecular formula C9H12F2N2 and a molecular weight of 186.21 g/mol. Its IUPAC name is 2-(difluoromethyl)-4,5,6,7-tetrahydroisoindol-4-amine.

Molecular Properties

Compound Name2-(difluoromethyl)-4,5,6,7-tetrahydroisoindol-4-amine
PubChem CID83212681
Molecular FormulaC9H12F2N2
Molecular Weight186.21 g/mol
Exact Mass186.10
IUPAC Name2-(difluoromethyl)-4,5,6,7-tetrahydroisoindol-4-amine
SMILESNC1CCCc2cn(C(F)F)cc21
InChIInChI=1S/C9H12F2N2/c10-9(11)13-4-6-2-1-3-8(12)7(6)5-13/h4-5,8-9H,1-3,12H2
InChIKeyRIBSHRUVNIPXMU-UHFFFAOYSA-N
XLogP2.22
TPSA30.95 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.21
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(difluoromethyl)-4,5,6,7-tetrahydroisoindol-4-amine?
The IUPAC name of 2-(difluoromethyl)-4,5,6,7-tetrahydroisoindol-4-amine (CID 83212681) is 2-(difluoromethyl)-4,5,6,7-tetrahydroisoindol-4-amine.
What is the SMILES notation for 2-(difluoromethyl)-4,5,6,7-tetrahydroisoindol-4-amine?
The canonical SMILES for 2-(difluoromethyl)-4,5,6,7-tetrahydroisoindol-4-amine is NC1CCCc2cn(C(F)F)cc21.
What is the InChIKey of 2-(difluoromethyl)-4,5,6,7-tetrahydroisoindol-4-amine?
The InChIKey is RIBSHRUVNIPXMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12F2N2/c10-9(11)13-4-6-2-1-3-8(12)7(6)5-13/h4-5,8-9H,1-3,12H2.
What are the key properties of 2-(difluoromethyl)-4,5,6,7-tetrahydroisoindol-4-amine?
2-(difluoromethyl)-4,5,6,7-tetrahydroisoindol-4-amine has a molecular weight of 186.21 g/mol, XLogP of 2.22, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(difluoromethyl)-4,5,6,7-tetrahydroisoindol-4-amine is sourced from PubChem (CID 83212681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).