prop-1-en-2-amine;1-[4-[[4-(trifluoromethyl)phenyl]methoxy]piperidin-1-yl]prop-2-en-1-one

C19H25F3N2O2 — CID 171537056

IUPACprop-1-en-2-amine;1-[4-[[4-(trifluoromethyl)phenyl]methoxy]piperidin-1-yl]prop-2-en-1-one
SMILESC=C(C)N.C=CC(=O)N1CCC(OCc2ccc(C(F)(F)F)cc2)CC1
InChIInChI=1S/C16H18F3NO2.C3H7N/c1-2-15(21)20-9-7-14(8-10-20)22-11-12-3-5-13(6-4-12)16(17,18)19;1-3(2)4/h2-6,14H,1,7-11H2;1,4H2,2H3
InChIKeyCRDKVTDDXCOVGW-UHFFFAOYSA-N
MW370.42 g/mol
LogP3.88
Rot. Bonds4

About prop-1-en-2-amine;1-[4-[[4-(trifluoromethyl)phenyl]methoxy]piperidin-1-yl]prop-2-en-1-one

prop-1-en-2-amine;1-[4-[[4-(trifluoromethyl)phenyl]methoxy]piperidin-1-yl]prop-2-en-1-one (PubChem CID 171537056) has the molecular formula C19H25F3N2O2 and a molecular weight of 370.42 g/mol. Its IUPAC name is prop-1-en-2-amine;1-[4-[[4-(trifluoromethyl)phenyl]methoxy]piperidin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Nameprop-1-en-2-amine;1-[4-[[4-(trifluoromethyl)phenyl]methoxy]piperidin-1-yl]prop-2-en-1-one
PubChem CID171537056
Molecular FormulaC19H25F3N2O2
Molecular Weight370.42 g/mol
Exact Mass370.19
IUPAC Nameprop-1-en-2-amine;1-[4-[[4-(trifluoromethyl)phenyl]methoxy]piperidin-1-yl]prop-2-en-1-one
SMILESC=C(C)N.C=CC(=O)N1CCC(OCc2ccc(C(F)(F)F)cc2)CC1
InChIInChI=1S/C16H18F3NO2.C3H7N/c1-2-15(21)20-9-7-14(8-10-20)22-11-12-3-5-13(6-4-12)16(17,18)19;1-3(2)4/h2-6,14H,1,7-11H2;1,4H2,2H3
InChIKeyCRDKVTDDXCOVGW-UHFFFAOYSA-N
XLogP3.88
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.42
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 prop-1-en-2-amine;1-[4-[[4-(trifluoromethyl)phenyl]methoxy]piperidin-1-yl]prop-2-en-1-one?
The IUPAC name of prop-1-en-2-amine;1-[4-[[4-(trifluoromethyl)phenyl]methoxy]piperidin-1-yl]prop-2-en-1-one (CID 171537056) is prop-1-en-2-amine;1-[4-[[4-(trifluoromethyl)phenyl]methoxy]piperidin-1-yl]prop-2-en-1-one.
What is the SMILES notation for prop-1-en-2-amine;1-[4-[[4-(trifluoromethyl)phenyl]methoxy]piperidin-1-yl]prop-2-en-1-one?
The canonical SMILES for prop-1-en-2-amine;1-[4-[[4-(trifluoromethyl)phenyl]methoxy]piperidin-1-yl]prop-2-en-1-one is C=C(C)N.C=CC(=O)N1CCC(OCc2ccc(C(F)(F)F)cc2)CC1.
What is the InChIKey of prop-1-en-2-amine;1-[4-[[4-(trifluoromethyl)phenyl]methoxy]piperidin-1-yl]prop-2-en-1-one?
The InChIKey is CRDKVTDDXCOVGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18F3NO2.C3H7N/c1-2-15(21)20-9-7-14(8-10-20)22-11-12-3-5-13(6-4-12)16(17,18)19;1-3(2)4/h2-6,14H,1,7-11H2;1,4H2,2H3.
What are the key properties of prop-1-en-2-amine;1-[4-[[4-(trifluoromethyl)phenyl]methoxy]piperidin-1-yl]prop-2-en-1-one?
prop-1-en-2-amine;1-[4-[[4-(trifluoromethyl)phenyl]methoxy]piperidin-1-yl]prop-2-en-1-one has a molecular weight of 370.42 g/mol, XLogP of 3.88, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for prop-1-en-2-amine;1-[4-[[4-(trifluoromethyl)phenyl]methoxy]piperidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 171537056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).