N-[6-[[3-(trifluoromethyl)phenyl]methylamino]spiro[3.3]heptan-2-yl]prop-2-enamide

C18H21F3N2O — CID 166924871

IUPACN-[6-[[3-(trifluoromethyl)phenyl]methylamino]spiro[3.3]heptan-2-yl]prop-2-enamide
SMILESC=CC(=O)NC1CC2(CC(NCc3cccc(C(F)(F)F)c3)C2)C1
InChIInChI=1S/C18H21F3N2O/c1-2-16(24)23-15-9-17(10-15)7-14(8-17)22-11-12-4-3-5-13(6-12)18(19,20)21/h2-6,14-15,22H,1,7-11H2,(H,23,24)
InChIKeyVGHCVKJKKGVVNW-UHFFFAOYSA-N
MW338.37 g/mol
LogP3.41
Rot. Bonds5

About N-[6-[[3-(trifluoromethyl)phenyl]methylamino]spiro[3.3]heptan-2-yl]prop-2-enamide

N-[6-[[3-(trifluoromethyl)phenyl]methylamino]spiro[3.3]heptan-2-yl]prop-2-enamide (PubChem CID 166924871) has the molecular formula C18H21F3N2O and a molecular weight of 338.37 g/mol. Its IUPAC name is N-[6-[[3-(trifluoromethyl)phenyl]methylamino]spiro[3.3]heptan-2-yl]prop-2-enamide.

Molecular Properties

Compound NameN-[6-[[3-(trifluoromethyl)phenyl]methylamino]spiro[3.3]heptan-2-yl]prop-2-enamide
PubChem CID166924871
Molecular FormulaC18H21F3N2O
Molecular Weight338.37 g/mol
Exact Mass338.16
IUPAC NameN-[6-[[3-(trifluoromethyl)phenyl]methylamino]spiro[3.3]heptan-2-yl]prop-2-enamide
SMILESC=CC(=O)NC1CC2(CC(NCc3cccc(C(F)(F)F)c3)C2)C1
InChIInChI=1S/C18H21F3N2O/c1-2-16(24)23-15-9-17(10-15)7-14(8-17)22-11-12-4-3-5-13(6-12)18(19,20)21/h2-6,14-15,22H,1,7-11H2,(H,23,24)
InChIKeyVGHCVKJKKGVVNW-UHFFFAOYSA-N
XLogP3.41
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.37
LogP ≤ 53.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[6-[[3-(trifluoromethyl)phenyl]methylamino]spiro[3.3]heptan-2-yl]prop-2-enamide?
The IUPAC name of N-[6-[[3-(trifluoromethyl)phenyl]methylamino]spiro[3.3]heptan-2-yl]prop-2-enamide (CID 166924871) is N-[6-[[3-(trifluoromethyl)phenyl]methylamino]spiro[3.3]heptan-2-yl]prop-2-enamide.
What is the SMILES notation for N-[6-[[3-(trifluoromethyl)phenyl]methylamino]spiro[3.3]heptan-2-yl]prop-2-enamide?
The canonical SMILES for N-[6-[[3-(trifluoromethyl)phenyl]methylamino]spiro[3.3]heptan-2-yl]prop-2-enamide is C=CC(=O)NC1CC2(CC(NCc3cccc(C(F)(F)F)c3)C2)C1.
What is the InChIKey of N-[6-[[3-(trifluoromethyl)phenyl]methylamino]spiro[3.3]heptan-2-yl]prop-2-enamide?
The InChIKey is VGHCVKJKKGVVNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21F3N2O/c1-2-16(24)23-15-9-17(10-15)7-14(8-17)22-11-12-4-3-5-13(6-12)18(19,20)21/h2-6,14-15,22H,1,7-11H2,(H,23,24).
What are the key properties of N-[6-[[3-(trifluoromethyl)phenyl]methylamino]spiro[3.3]heptan-2-yl]prop-2-enamide?
N-[6-[[3-(trifluoromethyl)phenyl]methylamino]spiro[3.3]heptan-2-yl]prop-2-enamide has a molecular weight of 338.37 g/mol, XLogP of 3.41, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-[[3-(trifluoromethyl)phenyl]methylamino]spiro[3.3]heptan-2-yl]prop-2-enamide is sourced from PubChem (CID 166924871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).