1-[2-(aminomethyl)pyrrolidin-1-yl]-3-(2,6-difluorophenyl)prop-2-en-1-one

C14H16F2N2O — CID 126778667

IUPAC1-[2-(aminomethyl)pyrrolidin-1-yl]-3-(2,6-difluorophenyl)prop-2-en-1-one
SMILESNCC1CCCN1C(=O)C=Cc1c(F)cccc1F
InChIInChI=1S/C14H16F2N2O/c15-12-4-1-5-13(16)11(12)6-7-14(19)18-8-2-3-10(18)9-17/h1,4-7,10H,2-3,8-9,17H2
InChIKeyAKTNUSGHKAPJOE-UHFFFAOYSA-N
MW266.29 g/mol
LogP1.93
Rot. Bonds3

About 1-[2-(aminomethyl)pyrrolidin-1-yl]-3-(2,6-difluorophenyl)prop-2-en-1-one

1-[2-(aminomethyl)pyrrolidin-1-yl]-3-(2,6-difluorophenyl)prop-2-en-1-one (PubChem CID 126778667) has the molecular formula C14H16F2N2O and a molecular weight of 266.29 g/mol. Its IUPAC name is 1-[2-(aminomethyl)pyrrolidin-1-yl]-3-(2,6-difluorophenyl)prop-2-en-1-one.

Molecular Properties

Compound Name1-[2-(aminomethyl)pyrrolidin-1-yl]-3-(2,6-difluorophenyl)prop-2-en-1-one
PubChem CID126778667
Molecular FormulaC14H16F2N2O
Molecular Weight266.29 g/mol
Exact Mass266.12
IUPAC Name1-[2-(aminomethyl)pyrrolidin-1-yl]-3-(2,6-difluorophenyl)prop-2-en-1-one
SMILESNCC1CCCN1C(=O)C=Cc1c(F)cccc1F
InChIInChI=1S/C14H16F2N2O/c15-12-4-1-5-13(16)11(12)6-7-14(19)18-8-2-3-10(18)9-17/h1,4-7,10H,2-3,8-9,17H2
InChIKeyAKTNUSGHKAPJOE-UHFFFAOYSA-N
XLogP1.93
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.29
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-[2-(aminomethyl)pyrrolidin-1-yl]-3-(2,6-difluorophenyl)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-[2-(aminomethyl)pyrrolidin-1-yl]-3-(3-fluoro-4-methoxyphenyl)prop-2-en-1-one;hydrochloride
CID 122148051
1-[2-(aminomethyl)piperidin-1-yl]-3-pyridin-2-ylprop-2-en-1-one
CID 126779902
1-(3-aminopiperidin-1-yl)-3-(2,6-difluorophenyl)prop-2-en-1-one;hydrochloride
CID 126774517
(2S)-1-[(E)-3-(2-chloro-6-fluorophenyl)prop-2-enoyl]pyrrolidine-2-carboxylic acid
CID 92924484
(E)-1-[2-(aminomethyl)pyrrolidin-1-yl]-3-(4-nitrophenyl)prop-2-en-1-one
CID 81482577
1-[2-(aminomethyl)azepan-1-yl]-2-(2,6-difluorophenyl)ethanone
CID 116639956
1-[2-(aminomethyl)piperidin-1-yl]-3-(2-methoxyphenyl)prop-2-en-1-one
CID 126795170
1-[3-(2,6-difluorophenyl)prop-2-enoyl]piperidine-3-carboxylic acid
CID 126784688
1-[2-(aminomethyl)piperidin-1-yl]-3-quinolin-2-ylprop-2-en-1-one
CID 126782984
2-[1-[(E)-3-(2-fluorophenyl)prop-2-enoyl]piperidin-2-yl]acetic acid
CID 61009540
3-(4-chlorophenyl)-1-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]prop-2-en-1-one
CID 79030316
1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-3-(3-methylphenyl)prop-2-en-1-one
CID 79029144

Frequently Asked Questions

What is the IUPAC name of 1-[2-(aminomethyl)pyrrolidin-1-yl]-3-(2,6-difluorophenyl)prop-2-en-1-one?
The IUPAC name of 1-[2-(aminomethyl)pyrrolidin-1-yl]-3-(2,6-difluorophenyl)prop-2-en-1-one (CID 126778667) is 1-[2-(aminomethyl)pyrrolidin-1-yl]-3-(2,6-difluorophenyl)prop-2-en-1-one.
What is the SMILES notation for 1-[2-(aminomethyl)pyrrolidin-1-yl]-3-(2,6-difluorophenyl)prop-2-en-1-one?
The canonical SMILES for 1-[2-(aminomethyl)pyrrolidin-1-yl]-3-(2,6-difluorophenyl)prop-2-en-1-one is NCC1CCCN1C(=O)C=Cc1c(F)cccc1F.
What is the InChIKey of 1-[2-(aminomethyl)pyrrolidin-1-yl]-3-(2,6-difluorophenyl)prop-2-en-1-one?
The InChIKey is AKTNUSGHKAPJOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16F2N2O/c15-12-4-1-5-13(16)11(12)6-7-14(19)18-8-2-3-10(18)9-17/h1,4-7,10H,2-3,8-9,17H2.
What are the key properties of 1-[2-(aminomethyl)pyrrolidin-1-yl]-3-(2,6-difluorophenyl)prop-2-en-1-one?
1-[2-(aminomethyl)pyrrolidin-1-yl]-3-(2,6-difluorophenyl)prop-2-en-1-one has a molecular weight of 266.29 g/mol, XLogP of 1.93, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(aminomethyl)pyrrolidin-1-yl]-3-(2,6-difluorophenyl)prop-2-en-1-one is sourced from PubChem (CID 126778667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).