(2S)-2-[4-(trifluoromethyl)phenyl]-5-azaspiro[2.4]heptane

C13H14F3N — CID 139543309

IUPAC(2S)-2-[4-(trifluoromethyl)phenyl]-5-azaspiro[2.4]heptane
SMILESFC(F)(F)c1ccc([C@@H]2CC23CCNC3)cc1
InChIInChI=1S/C13H14F3N/c14-13(15,16)10-3-1-9(2-4-10)11-7-12(11)5-6-17-8-12/h1-4,11,17H,5-8H2/t11-,12?/m0/s1
InChIKeyLPROBZJLXVUDMD-PXYINDEMSA-N
MW241.26 g/mol
LogP3.17
Rot. Bonds1

About (2S)-2-[4-(trifluoromethyl)phenyl]-5-azaspiro[2.4]heptane

(2S)-2-[4-(trifluoromethyl)phenyl]-5-azaspiro[2.4]heptane (PubChem CID 139543309) has the molecular formula C13H14F3N and a molecular weight of 241.26 g/mol. Its IUPAC name is (2S)-2-[4-(trifluoromethyl)phenyl]-5-azaspiro[2.4]heptane.

Molecular Properties

Compound Name(2S)-2-[4-(trifluoromethyl)phenyl]-5-azaspiro[2.4]heptane
PubChem CID139543309
Molecular FormulaC13H14F3N
Molecular Weight241.26 g/mol
Exact Mass241.11
IUPAC Name(2S)-2-[4-(trifluoromethyl)phenyl]-5-azaspiro[2.4]heptane
SMILESFC(F)(F)c1ccc([C@@H]2CC23CCNC3)cc1
InChIInChI=1S/C13H14F3N/c14-13(15,16)10-3-1-9(2-4-10)11-7-12(11)5-6-17-8-12/h1-4,11,17H,5-8H2/t11-,12?/m0/s1
InChIKeyLPROBZJLXVUDMD-PXYINDEMSA-N
XLogP3.17
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.26
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[4-(trifluoromethyl)phenyl]-5-azaspiro[2.4]heptane?
The IUPAC name of (2S)-2-[4-(trifluoromethyl)phenyl]-5-azaspiro[2.4]heptane (CID 139543309) is (2S)-2-[4-(trifluoromethyl)phenyl]-5-azaspiro[2.4]heptane.
What is the SMILES notation for (2S)-2-[4-(trifluoromethyl)phenyl]-5-azaspiro[2.4]heptane?
The canonical SMILES for (2S)-2-[4-(trifluoromethyl)phenyl]-5-azaspiro[2.4]heptane is FC(F)(F)c1ccc([C@@H]2CC23CCNC3)cc1.
What is the InChIKey of (2S)-2-[4-(trifluoromethyl)phenyl]-5-azaspiro[2.4]heptane?
The InChIKey is LPROBZJLXVUDMD-PXYINDEMSA-N. The full InChI is InChI=1S/C13H14F3N/c14-13(15,16)10-3-1-9(2-4-10)11-7-12(11)5-6-17-8-12/h1-4,11,17H,5-8H2/t11-,12?/m0/s1.
What are the key properties of (2S)-2-[4-(trifluoromethyl)phenyl]-5-azaspiro[2.4]heptane?
(2S)-2-[4-(trifluoromethyl)phenyl]-5-azaspiro[2.4]heptane has a molecular weight of 241.26 g/mol, XLogP of 3.17, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[4-(trifluoromethyl)phenyl]-5-azaspiro[2.4]heptane is sourced from PubChem (CID 139543309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).