6-[4-(difluoromethyl)-3-methylphenyl]-2-azaspiro[3.4]octane

C15H19F2N — CID 175711436

IUPAC6-[4-(difluoromethyl)-3-methylphenyl]-2-azaspiro[3.4]octane
SMILESCc1cc(C2CCC3(CNC3)C2)ccc1C(F)F
InChIInChI=1S/C15H19F2N/c1-10-6-11(2-3-13(10)14(16)17)12-4-5-15(7-12)8-18-9-15/h2-3,6,12,14,18H,4-5,7-9H2,1H3
InChIKeyNHQHKQNIYONFFP-UHFFFAOYSA-N
MW251.32 g/mol
LogP3.79
Rot. Bonds2

About 6-[4-(difluoromethyl)-3-methylphenyl]-2-azaspiro[3.4]octane

6-[4-(difluoromethyl)-3-methylphenyl]-2-azaspiro[3.4]octane (PubChem CID 175711436) has the molecular formula C15H19F2N and a molecular weight of 251.32 g/mol. Its IUPAC name is 6-[4-(difluoromethyl)-3-methylphenyl]-2-azaspiro[3.4]octane.

Molecular Properties

Compound Name6-[4-(difluoromethyl)-3-methylphenyl]-2-azaspiro[3.4]octane
PubChem CID175711436
Molecular FormulaC15H19F2N
Molecular Weight251.32 g/mol
Exact Mass251.15
IUPAC Name6-[4-(difluoromethyl)-3-methylphenyl]-2-azaspiro[3.4]octane
SMILESCc1cc(C2CCC3(CNC3)C2)ccc1C(F)F
InChIInChI=1S/C15H19F2N/c1-10-6-11(2-3-13(10)14(16)17)12-4-5-15(7-12)8-18-9-15/h2-3,6,12,14,18H,4-5,7-9H2,1H3
InChIKeyNHQHKQNIYONFFP-UHFFFAOYSA-N
XLogP3.79
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.32
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 6-[4-(difluoromethyl)-3-methylphenyl]-2-azaspiro[3.4]octane?
The IUPAC name of 6-[4-(difluoromethyl)-3-methylphenyl]-2-azaspiro[3.4]octane (CID 175711436) is 6-[4-(difluoromethyl)-3-methylphenyl]-2-azaspiro[3.4]octane.
What is the SMILES notation for 6-[4-(difluoromethyl)-3-methylphenyl]-2-azaspiro[3.4]octane?
The canonical SMILES for 6-[4-(difluoromethyl)-3-methylphenyl]-2-azaspiro[3.4]octane is Cc1cc(C2CCC3(CNC3)C2)ccc1C(F)F.
What is the InChIKey of 6-[4-(difluoromethyl)-3-methylphenyl]-2-azaspiro[3.4]octane?
The InChIKey is NHQHKQNIYONFFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19F2N/c1-10-6-11(2-3-13(10)14(16)17)12-4-5-15(7-12)8-18-9-15/h2-3,6,12,14,18H,4-5,7-9H2,1H3.
What are the key properties of 6-[4-(difluoromethyl)-3-methylphenyl]-2-azaspiro[3.4]octane?
6-[4-(difluoromethyl)-3-methylphenyl]-2-azaspiro[3.4]octane has a molecular weight of 251.32 g/mol, XLogP of 3.79, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-(difluoromethyl)-3-methylphenyl]-2-azaspiro[3.4]octane is sourced from PubChem (CID 175711436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).