(3-bromo-4-fluorophenyl)methanamine;(4-fluoro-3-pyridin-4-ylphenyl)methanamine;pyridin-4-ylboronic acid;2,2,2-trifluoro-N-[(4-fluoro-3-pyridin-4-ylphenyl)methyl]acetamide;dihydrochloride

C38H36BBrCl2F6N6O3 — CID 158865690

IUPAC(3-bromo-4-fluorophenyl)methanamine;(4-fluoro-3-pyridin-4-ylphenyl)methanamine;pyridin-4-ylboronic acid;2,2,2-trifluoro-N-[(4-fluoro-3-pyridin-4-ylphenyl)methyl]acetamide;dihydrochloride
SMILESCl.Cl.NCc1ccc(F)c(-c2ccncc2)c1.NCc1ccc(F)c(Br)c1.O=C(NCc1ccc(F)c(-c2ccncc2)c1)C(F)(F)F.OB(O)c1ccncc1
InChIInChI=1S/C14H10F4N2O.C12H11FN2.C7H7BrFN.C5H6BNO2.2ClH/c15-12-2-1-9(8-20-13(21)14(16,17)18)7-11(12)10-3-5-19-6-4-10;13-12-2-1-9(8-14)7-11(12)10-3-5-15-6-4-10;8-6-3-5(4-10)1-2-7(6)9;8-6(9)5-1-3-7-4-2-5;;/h1-7H,8H2,(H,20,21);1-7H,8,14H2;1-3H,4,10H2;1-4,8-9H;2*1H
InChIKeyOONXSTHVLYCHHY-UHFFFAOYSA-N
MW900.35 g/mol
LogP7.06
Rot. Bonds7

About (3-bromo-4-fluorophenyl)methanamine;(4-fluoro-3-pyridin-4-ylphenyl)methanamine;pyridin-4-ylboronic acid;2,2,2-trifluoro-N-[(4-fluoro-3-pyridin-4-ylphenyl)methyl]acetamide;dihydrochloride

(3-bromo-4-fluorophenyl)methanamine;(4-fluoro-3-pyridin-4-ylphenyl)methanamine;pyridin-4-ylboronic acid;2,2,2-trifluoro-N-[(4-fluoro-3-pyridin-4-ylphenyl)methyl]acetamide;dihydrochloride (PubChem CID 158865690) has the molecular formula C38H36BBrCl2F6N6O3 and a molecular weight of 900.35 g/mol. Its IUPAC name is (3-bromo-4-fluorophenyl)methanamine;(4-fluoro-3-pyridin-4-ylphenyl)methanamine;pyridin-4-ylboronic acid;2,2,2-trifluoro-N-[(4-fluoro-3-pyridin-4-ylphenyl)methyl]acetamide;dihydrochloride.

Molecular Properties

Compound Name(3-bromo-4-fluorophenyl)methanamine;(4-fluoro-3-pyridin-4-ylphenyl)methanamine;pyridin-4-ylboronic acid;2,2,2-trifluoro-N-[(4-fluoro-3-pyridin-4-ylphenyl)methyl]acetamide;dihydrochloride
PubChem CID158865690
Molecular FormulaC38H36BBrCl2F6N6O3
Molecular Weight900.35 g/mol
Exact Mass898.14
IUPAC Name(3-bromo-4-fluorophenyl)methanamine;(4-fluoro-3-pyridin-4-ylphenyl)methanamine;pyridin-4-ylboronic acid;2,2,2-trifluoro-N-[(4-fluoro-3-pyridin-4-ylphenyl)methyl]acetamide;dihydrochloride
SMILESCl.Cl.NCc1ccc(F)c(-c2ccncc2)c1.NCc1ccc(F)c(Br)c1.O=C(NCc1ccc(F)c(-c2ccncc2)c1)C(F)(F)F.OB(O)c1ccncc1
InChIInChI=1S/C14H10F4N2O.C12H11FN2.C7H7BrFN.C5H6BNO2.2ClH/c15-12-2-1-9(8-20-13(21)14(16,17)18)7-11(12)10-3-5-19-6-4-10;13-12-2-1-9(8-14)7-11(12)10-3-5-15-6-4-10;8-6-3-5(4-10)1-2-7(6)9;8-6(9)5-1-3-7-4-2-5;;/h1-7H,8H2,(H,20,21);1-7H,8,14H2;1-3H,4,10H2;1-4,8-9H;2*1H
InChIKeyOONXSTHVLYCHHY-UHFFFAOYSA-N
XLogP7.06
TPSA160.27 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500900.35
LogP ≤ 57.06
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (3-bromo-4-fluorophenyl)methanamine;(4-fluoro-3-pyridin-4-ylphenyl)methanamine;pyridin-4-ylboronic acid;2,2,2-trifluoro-N-[(4-fluoro-3-pyridin-4-ylphenyl)methyl]acetamide;dihydrochloride 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

2-[(4-Bromo-2-pyridinyl)methylamino]-2-methylpropanamide;2-methyl-2-[[4-[3-(trifluoromethyl)phenyl]-2-pyridinyl]methylamino]propanamide;[3-(trifluoromethyl)phenyl]boronic acid
CID 158418367
(3-bromo-4-fluorophenyl)methanamine;(4-fluoro-3-pyridin-4-ylphenyl)methanamine;methane;pyridin-4-ylboronic acid;2,2,2-trifluoro-N-[(4-fluoro-3-piperidin-4-ylphenyl)methyl]acetamide;2,2,2-trifluoro-N-[(4-fluoro-3-pyridin-4-ylphenyl)methyl]acetamide;dihydrochloride
CID 160761899
(3-bromo-4-fluorophenyl)methanamine;(4-fluoro-3-pyridin-4-ylphenyl)methanamine;pyridin-4-ylboronic acid;2,2,2-trifluoro-N-[(4-fluoro-3-piperidin-4-ylphenyl)methyl]acetamide;2,2,2-trifluoro-N-[(4-fluoro-3-pyridin-4-ylphenyl)methyl]acetamide;dihydrochloride
CID 161041541
bis(2,2,2-trifluoro-N-[(4-fluoro-3-pyridin-4-ylphenyl)methyl]acetamide);dihydrochloride
CID 161656285
(3-bromophenyl)methanamine;tert-butyl N-[(3-bromophenyl)methyl]carbamate;tert-butyl N-[(3-pyridin-4-ylphenyl)methyl]carbamate;dichloromethane;(3-pyridin-4-ylphenyl)methanamine;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine;dihydrochloride
CID 158597822
4-[2-(3-Bromophenyl)ethynyl]pyridine;(3-fluorophenyl)boronic acid;4-[2-[3-(3-fluorophenyl)phenyl]ethynyl]pyridine
CID 160736725
tert-butyl N-[(1S)-1-(3-bromophenyl)ethyl]carbamate;(6-fluoro-3-pyridinyl)boronic acid;(1S)-1-[3-(6-fluoro-3-pyridinyl)phenyl]ethanamine
CID 161035372
(1S)-1-(3-bromophenyl)ethanamine;tert-butyl N-[(1S)-1-(3-bromophenyl)ethyl]carbamate;pyridin-3-ylboronic acid;(1S)-1-(3-pyridin-3-ylphenyl)ethanamine
CID 162229307

Frequently Asked Questions

What is the IUPAC name of (3-bromo-4-fluorophenyl)methanamine;(4-fluoro-3-pyridin-4-ylphenyl)methanamine;pyridin-4-ylboronic acid;2,2,2-trifluoro-N-[(4-fluoro-3-pyridin-4-ylphenyl)methyl]acetamide;dihydrochloride?
The IUPAC name of (3-bromo-4-fluorophenyl)methanamine;(4-fluoro-3-pyridin-4-ylphenyl)methanamine;pyridin-4-ylboronic acid;2,2,2-trifluoro-N-[(4-fluoro-3-pyridin-4-ylphenyl)methyl]acetamide;dihydrochloride (CID 158865690) is (3-bromo-4-fluorophenyl)methanamine;(4-fluoro-3-pyridin-4-ylphenyl)methanamine;pyridin-4-ylboronic acid;2,2,2-trifluoro-N-[(4-fluoro-3-pyridin-4-ylphenyl)methyl]acetamide;dihydrochloride.
What is the SMILES notation for (3-bromo-4-fluorophenyl)methanamine;(4-fluoro-3-pyridin-4-ylphenyl)methanamine;pyridin-4-ylboronic acid;2,2,2-trifluoro-N-[(4-fluoro-3-pyridin-4-ylphenyl)methyl]acetamide;dihydrochloride?
The canonical SMILES for (3-bromo-4-fluorophenyl)methanamine;(4-fluoro-3-pyridin-4-ylphenyl)methanamine;pyridin-4-ylboronic acid;2,2,2-trifluoro-N-[(4-fluoro-3-pyridin-4-ylphenyl)methyl]acetamide;dihydrochloride is Cl.Cl.NCc1ccc(F)c(-c2ccncc2)c1.NCc1ccc(F)c(Br)c1.O=C(NCc1ccc(F)c(-c2ccncc2)c1)C(F)(F)F.OB(O)c1ccncc1.
What is the InChIKey of (3-bromo-4-fluorophenyl)methanamine;(4-fluoro-3-pyridin-4-ylphenyl)methanamine;pyridin-4-ylboronic acid;2,2,2-trifluoro-N-[(4-fluoro-3-pyridin-4-ylphenyl)methyl]acetamide;dihydrochloride?
The InChIKey is OONXSTHVLYCHHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10F4N2O.C12H11FN2.C7H7BrFN.C5H6BNO2.2ClH/c15-12-2-1-9(8-20-13(21)14(16,17)18)7-11(12)10-3-5-19-6-4-10;13-12-2-1-9(8-14)7-11(12)10-3-5-15-6-4-10;8-6-3-5(4-10)1-2-7(6)9;8-6(9)5-1-3-7-4-2-5;;/h1-7H,8H2,(H,20,21);1-7H,8,14H2;1-3H,4,10H2;1-4,8-9H;2*1H.
What are the key properties of (3-bromo-4-fluorophenyl)methanamine;(4-fluoro-3-pyridin-4-ylphenyl)methanamine;pyridin-4-ylboronic acid;2,2,2-trifluoro-N-[(4-fluoro-3-pyridin-4-ylphenyl)methyl]acetamide;dihydrochloride?
(3-bromo-4-fluorophenyl)methanamine;(4-fluoro-3-pyridin-4-ylphenyl)methanamine;pyridin-4-ylboronic acid;2,2,2-trifluoro-N-[(4-fluoro-3-pyridin-4-ylphenyl)methyl]acetamide;dihydrochloride has a molecular weight of 900.35 g/mol, XLogP of 7.06, 7 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3-bromo-4-fluorophenyl)methanamine;(4-fluoro-3-pyridin-4-ylphenyl)methanamine;pyridin-4-ylboronic acid;2,2,2-trifluoro-N-[(4-fluoro-3-pyridin-4-ylphenyl)methyl]acetamide;dihydrochloride is sourced from PubChem (CID 158865690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).