1-[2-(diethylaminomethyl)pyrrolidin-1-yl]-3-[4-(trifluoromethyl)phenyl]prop-2-en-1-one

C19H25F3N2O — CID 69361115

IUPAC1-[2-(diethylaminomethyl)pyrrolidin-1-yl]-3-[4-(trifluoromethyl)phenyl]prop-2-en-1-one
SMILESCCN(CC)CC1CCCN1C(=O)C=Cc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C19H25F3N2O/c1-3-23(4-2)14-17-6-5-13-24(17)18(25)12-9-15-7-10-16(11-8-15)19(20,21)22/h7-12,17H,3-6,13-14H2,1-2H3
InChIKeyADSFKYCURAQFTC-UHFFFAOYSA-N
MW354.42 g/mol
LogP4.05
Rot. Bonds6

About 1-[2-(diethylaminomethyl)pyrrolidin-1-yl]-3-[4-(trifluoromethyl)phenyl]prop-2-en-1-one

1-[2-(diethylaminomethyl)pyrrolidin-1-yl]-3-[4-(trifluoromethyl)phenyl]prop-2-en-1-one (PubChem CID 69361115) has the molecular formula C19H25F3N2O and a molecular weight of 354.42 g/mol. Its IUPAC name is 1-[2-(diethylaminomethyl)pyrrolidin-1-yl]-3-[4-(trifluoromethyl)phenyl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[2-(diethylaminomethyl)pyrrolidin-1-yl]-3-[4-(trifluoromethyl)phenyl]prop-2-en-1-one
PubChem CID69361115
Molecular FormulaC19H25F3N2O
Molecular Weight354.42 g/mol
Exact Mass354.19
IUPAC Name1-[2-(diethylaminomethyl)pyrrolidin-1-yl]-3-[4-(trifluoromethyl)phenyl]prop-2-en-1-one
SMILESCCN(CC)CC1CCCN1C(=O)C=Cc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C19H25F3N2O/c1-3-23(4-2)14-17-6-5-13-24(17)18(25)12-9-15-7-10-16(11-8-15)19(20,21)22/h7-12,17H,3-6,13-14H2,1-2H3
InChIKeyADSFKYCURAQFTC-UHFFFAOYSA-N
XLogP4.05
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.42
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-[2-(diethylaminomethyl)pyrrolidin-1-yl]-3-[4-(trifluoromethyl)phenyl]prop-2-en-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(E)-1-[(2S)-2-(diethylaminomethyl)pyrrolidin-1-yl]-3-(3,4-dimethoxyphenyl)prop-2-en-1-one
CID 58697208
N-[[(2R)-1-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]piperidin-2-yl]methyl]methanesulfonamide
CID 31999391
1-[2-[(2,6-dimethylmorpholin-4-yl)methyl]pyrrolidin-1-yl]-3-[4-(trifluoromethyl)phenyl]prop-2-en-1-one
CID 71885729
(E)-1-(2-ethylpiperidin-1-yl)-3-[3-(trifluoromethyl)phenyl]prop-2-en-1-one
CID 134028254
1-[2-(1,3-benzodioxol-5-yl)pyrrolidin-1-yl]-3-[4-(trifluoromethyl)phenyl]prop-2-en-1-one
CID 72686351
3-(4-ethoxyphenyl)-1-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]prop-2-en-1-one
CID 79029011
3-[4-(dimethylamino)phenyl]-1-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]prop-2-en-1-one
CID 90897952
3-(4-chlorophenyl)-1-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]prop-2-en-1-one
CID 79030316
(E)-3-(4-fluorophenyl)-1-[2-(2-hydroxyethyl)piperidin-1-yl]prop-2-en-1-one
CID 60741700
1-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-3-(4-propan-2-ylphenyl)prop-2-en-1-one
CID 79029012
(E)-1-[2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-3-[4-(trifluoromethyl)phenyl]prop-2-en-1-one
CID 46636964
4-[3-[2-[(dimethylamino)methyl]piperidin-1-yl]-3-oxoprop-1-enyl]-N-ethylbenzenesulfonamide
CID 72687173

Frequently Asked Questions

What is the IUPAC name of 1-[2-(diethylaminomethyl)pyrrolidin-1-yl]-3-[4-(trifluoromethyl)phenyl]prop-2-en-1-one?
The IUPAC name of 1-[2-(diethylaminomethyl)pyrrolidin-1-yl]-3-[4-(trifluoromethyl)phenyl]prop-2-en-1-one (CID 69361115) is 1-[2-(diethylaminomethyl)pyrrolidin-1-yl]-3-[4-(trifluoromethyl)phenyl]prop-2-en-1-one.
What is the SMILES notation for 1-[2-(diethylaminomethyl)pyrrolidin-1-yl]-3-[4-(trifluoromethyl)phenyl]prop-2-en-1-one?
The canonical SMILES for 1-[2-(diethylaminomethyl)pyrrolidin-1-yl]-3-[4-(trifluoromethyl)phenyl]prop-2-en-1-one is CCN(CC)CC1CCCN1C(=O)C=Cc1ccc(C(F)(F)F)cc1.
What is the InChIKey of 1-[2-(diethylaminomethyl)pyrrolidin-1-yl]-3-[4-(trifluoromethyl)phenyl]prop-2-en-1-one?
The InChIKey is ADSFKYCURAQFTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25F3N2O/c1-3-23(4-2)14-17-6-5-13-24(17)18(25)12-9-15-7-10-16(11-8-15)19(20,21)22/h7-12,17H,3-6,13-14H2,1-2H3.
What are the key properties of 1-[2-(diethylaminomethyl)pyrrolidin-1-yl]-3-[4-(trifluoromethyl)phenyl]prop-2-en-1-one?
1-[2-(diethylaminomethyl)pyrrolidin-1-yl]-3-[4-(trifluoromethyl)phenyl]prop-2-en-1-one has a molecular weight of 354.42 g/mol, XLogP of 4.05, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(diethylaminomethyl)pyrrolidin-1-yl]-3-[4-(trifluoromethyl)phenyl]prop-2-en-1-one is sourced from PubChem (CID 69361115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).