2,4-bis[4-(aminomethyl)-3-fluorophenyl]-1,5-dichloropenta-1,4-dien-3-one

C19H16Cl2F2N2O — CID 174470890

IUPAC2,4-bis[4-(aminomethyl)-3-fluorophenyl]-1,5-dichloropenta-1,4-dien-3-one
SMILESNCc1ccc(C(=CCl)C(=O)C(=CCl)c2ccc(CN)c(F)c2)cc1F
InChIInChI=1S/C19H16Cl2F2N2O/c20-7-15(11-1-3-13(9-24)17(22)5-11)19(26)16(8-21)12-2-4-14(10-25)18(23)6-12/h1-8H,9-10,24-25H2
InChIKeyAYEHPKWJXMLIJM-UHFFFAOYSA-N
MW397.25 g/mol
LogP4.31
Rot. Bonds6

About 2,4-bis[4-(aminomethyl)-3-fluorophenyl]-1,5-dichloropenta-1,4-dien-3-one

2,4-bis[4-(aminomethyl)-3-fluorophenyl]-1,5-dichloropenta-1,4-dien-3-one (PubChem CID 174470890) has the molecular formula C19H16Cl2F2N2O and a molecular weight of 397.25 g/mol. Its IUPAC name is 2,4-bis[4-(aminomethyl)-3-fluorophenyl]-1,5-dichloropenta-1,4-dien-3-one.

Molecular Properties

Compound Name2,4-bis[4-(aminomethyl)-3-fluorophenyl]-1,5-dichloropenta-1,4-dien-3-one
PubChem CID174470890
Molecular FormulaC19H16Cl2F2N2O
Molecular Weight397.25 g/mol
Exact Mass396.06
IUPAC Name2,4-bis[4-(aminomethyl)-3-fluorophenyl]-1,5-dichloropenta-1,4-dien-3-one
SMILESNCc1ccc(C(=CCl)C(=O)C(=CCl)c2ccc(CN)c(F)c2)cc1F
InChIInChI=1S/C19H16Cl2F2N2O/c20-7-15(11-1-3-13(9-24)17(22)5-11)19(26)16(8-21)12-2-4-14(10-25)18(23)6-12/h1-8H,9-10,24-25H2
InChIKeyAYEHPKWJXMLIJM-UHFFFAOYSA-N
XLogP4.31
TPSA69.11 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.25
LogP ≤ 54.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2,4-bis[4-(aminomethyl)-3-fluorophenyl]-1,5-dichloropenta-1,4-dien-3-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

4-(aminomethyl)-N-ethyl-3-fluorobenzamide;hydrochloride
CID 118377100
4-(2-aminoethyl)-3-fluorobenzoic acid
CID 68728467
4-(aminomethyl)-3-fluoro-N-methyl-N-(2-sulfanylethyl)benzamide
CID 167530331
4-(chloromethyl)-3-fluorobenzoic acid
CID 91883061
3-fluoro-4-(2-hydroxyethyl)benzamide
CID 175907153
methyl 3-[4-(aminomethyl)-3-fluorophenyl]prop-2-enoate
CID 169478997
[4-(aminomethyl)-3-fluorophenyl]methyl hydrogen sulfite
CID 174576617
N-[[4-(aminomethyl)-3-fluorophenyl]methyl]formamide
CID 118871355
4-[4-(aminomethyl)-3-fluorophenyl]phenol
CID 71100471
2-(4-chloro-2-fluorophenyl)-1-(4-chlorophenyl)ethanone
CID 114853604
4-[4-(aminomethyl)-3-fluorophenyl]-3,4-dihydroxybutanamide
CID 171899204
1-[4-(aminomethyl)-3-fluorophenyl]pyrrolidine-2-carboxamide
CID 113295375

Frequently Asked Questions

What is the IUPAC name of 2,4-bis[4-(aminomethyl)-3-fluorophenyl]-1,5-dichloropenta-1,4-dien-3-one?
The IUPAC name of 2,4-bis[4-(aminomethyl)-3-fluorophenyl]-1,5-dichloropenta-1,4-dien-3-one (CID 174470890) is 2,4-bis[4-(aminomethyl)-3-fluorophenyl]-1,5-dichloropenta-1,4-dien-3-one.
What is the SMILES notation for 2,4-bis[4-(aminomethyl)-3-fluorophenyl]-1,5-dichloropenta-1,4-dien-3-one?
The canonical SMILES for 2,4-bis[4-(aminomethyl)-3-fluorophenyl]-1,5-dichloropenta-1,4-dien-3-one is NCc1ccc(C(=CCl)C(=O)C(=CCl)c2ccc(CN)c(F)c2)cc1F.
What is the InChIKey of 2,4-bis[4-(aminomethyl)-3-fluorophenyl]-1,5-dichloropenta-1,4-dien-3-one?
The InChIKey is AYEHPKWJXMLIJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16Cl2F2N2O/c20-7-15(11-1-3-13(9-24)17(22)5-11)19(26)16(8-21)12-2-4-14(10-25)18(23)6-12/h1-8H,9-10,24-25H2.
What are the key properties of 2,4-bis[4-(aminomethyl)-3-fluorophenyl]-1,5-dichloropenta-1,4-dien-3-one?
2,4-bis[4-(aminomethyl)-3-fluorophenyl]-1,5-dichloropenta-1,4-dien-3-one has a molecular weight of 397.25 g/mol, XLogP of 4.31, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-bis[4-(aminomethyl)-3-fluorophenyl]-1,5-dichloropenta-1,4-dien-3-one is sourced from PubChem (CID 174470890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).