1-bromo-4-isocyano-2-(trifluoromethyl)benzene;3-[4-isocyano-2-(trifluoromethyl)phenyl]pyridine;2-methyl-1,8-naphthyridine-3-carboxylic acid;2-methyl-N-[[4-pyridin-3-yl-3-(trifluoromethyl)phenyl]methyl]-1,8-naphthyridine-3-carboxamide;pyridin-3-ylboronic acid;[4-pyridin-3-yl-3-(trifluoromethyl)phenyl]methanamine

C72H52BBrF12N12O5 — CID 161195664

IUPAC1-bromo-4-isocyano-2-(trifluoromethyl)benzene;3-[4-isocyano-2-(trifluoromethyl)phenyl]pyridine;2-methyl-1,8-naphthyridine-3-carboxylic acid;2-methyl-N-[[4-pyridin-3-yl-3-(trifluoromethyl)phenyl]methyl]-1,8-naphthyridine-3-carboxamide;pyridin-3-ylboronic acid;[4-pyridin-3-yl-3-(trifluoromethyl)phenyl]methanamine
SMILESCc1nc2ncccc2cc1C(=O)NCc1ccc(-c2cccnc2)c(C(F)(F)F)c1.Cc1nc2ncccc2cc1C(=O)O.NCc1ccc(-c2cccnc2)c(C(F)(F)F)c1.OB(O)c1cccnc1.[C-]#[N+]c1ccc(-c2cccnc2)c(C(F)(F)F)c1.[C-]#[N+]c1ccc(Br)c(C(F)(F)F)c1
InChIInChI=1S/C23H17F3N4O.C13H7F3N2.C13H11F3N2.C10H8N2O2.C8H3BrF3N.C5H6BNO2/c1-14-19(11-16-4-3-9-28-21(16)30-14)22(31)29-12-15-6-7-18(17-5-2-8-27-13-17)20(10-15)23(24,25)26;1-17-10-4-5-11(9-3-2-6-18-8-9)12(7-10)13(14,15)16;14-13(15,16)12-6-9(7-17)3-4-11(12)10-2-1-5-18-8-10;1-6-8(10(13)14)5-7-3-2-4-11-9(7)12-6;1-13-5-2-3-7(9)6(4-5)8(10,11)12;8-6(9)5-2-1-3-7-4-5/h2-11,13H,12H2,1H3,(H,29,31);2-8H;1-6,8H,7,17H2;2-5H,1H3,(H,13,14);2-4H;1-4,8-9H
InChIKeyUUHOUGGBTCNYIV-UHFFFAOYSA-N
MW1483.98 g/mol
LogP16.91
Rot. Bonds9

About 1-bromo-4-isocyano-2-(trifluoromethyl)benzene;3-[4-isocyano-2-(trifluoromethyl)phenyl]pyridine;2-methyl-1,8-naphthyridine-3-carboxylic acid;2-methyl-N-[[4-pyridin-3-yl-3-(trifluoromethyl)phenyl]methyl]-1,8-naphthyridine-3-carboxamide;pyridin-3-ylboronic acid;[4-pyridin-3-yl-3-(trifluoromethyl)phenyl]methanamine

1-bromo-4-isocyano-2-(trifluoromethyl)benzene;3-[4-isocyano-2-(trifluoromethyl)phenyl]pyridine;2-methyl-1,8-naphthyridine-3-carboxylic acid;2-methyl-N-[[4-pyridin-3-yl-3-(trifluoromethyl)phenyl]methyl]-1,8-naphthyridine-3-carboxamide;pyridin-3-ylboronic acid;[4-pyridin-3-yl-3-(trifluoromethyl)phenyl]methanamine (PubChem CID 161195664) has the molecular formula C72H52BBrF12N12O5 and a molecular weight of 1483.98 g/mol. Its IUPAC name is 1-bromo-4-isocyano-2-(trifluoromethyl)benzene;3-[4-isocyano-2-(trifluoromethyl)phenyl]pyridine;2-methyl-1,8-naphthyridine-3-carboxylic acid;2-methyl-N-[[4-pyridin-3-yl-3-(trifluoromethyl)phenyl]methyl]-1,8-naphthyridine-3-carboxamide;pyridin-3-ylboronic acid;[4-pyridin-3-yl-3-(trifluoromethyl)phenyl]methanamine.

Molecular Properties

Compound Name1-bromo-4-isocyano-2-(trifluoromethyl)benzene;3-[4-isocyano-2-(trifluoromethyl)phenyl]pyridine;2-methyl-1,8-naphthyridine-3-carboxylic acid;2-methyl-N-[[4-pyridin-3-yl-3-(trifluoromethyl)phenyl]methyl]-1,8-naphthyridine-3-carboxamide;pyridin-3-ylboronic acid;[4-pyridin-3-yl-3-(trifluoromethyl)phenyl]methanamine
PubChem CID161195664
Molecular FormulaC72H52BBrF12N12O5
Molecular Weight1483.98 g/mol
Exact Mass1482.33
IUPAC Name1-bromo-4-isocyano-2-(trifluoromethyl)benzene;3-[4-isocyano-2-(trifluoromethyl)phenyl]pyridine;2-methyl-1,8-naphthyridine-3-carboxylic acid;2-methyl-N-[[4-pyridin-3-yl-3-(trifluoromethyl)phenyl]methyl]-1,8-naphthyridine-3-carboxamide;pyridin-3-ylboronic acid;[4-pyridin-3-yl-3-(trifluoromethyl)phenyl]methanamine
SMILESCc1nc2ncccc2cc1C(=O)NCc1ccc(-c2cccnc2)c(C(F)(F)F)c1.Cc1nc2ncccc2cc1C(=O)O.NCc1ccc(-c2cccnc2)c(C(F)(F)F)c1.OB(O)c1cccnc1.[C-]#[N+]c1ccc(-c2cccnc2)c(C(F)(F)F)c1.[C-]#[N+]c1ccc(Br)c(C(F)(F)F)c1
InChIInChI=1S/C23H17F3N4O.C13H7F3N2.C13H11F3N2.C10H8N2O2.C8H3BrF3N.C5H6BNO2/c1-14-19(11-16-4-3-9-28-21(16)30-14)22(31)29-12-15-6-7-18(17-5-2-8-27-13-17)20(10-15)23(24,25)26;1-17-10-4-5-11(9-3-2-6-18-8-9)12(7-10)13(14,15)16;14-13(15,16)12-6-9(7-17)3-4-11(12)10-2-1-5-18-8-10;1-6-8(10(13)14)5-7-3-2-4-11-9(7)12-6;1-13-5-2-3-7(9)6(4-5)8(10,11)12;8-6(9)5-2-1-3-7-4-5/h2-11,13H,12H2,1H3,(H,29,31);2-8H;1-6,8H,7,17H2;2-5H,1H3,(H,13,14);2-4H;1-4,8-9H
InChIKeyUUHOUGGBTCNYIV-UHFFFAOYSA-N
XLogP16.91
TPSA244.72 Ų
H-Bond Donors5
H-Bond Acceptors13
Rotatable Bonds9
Heavy Atoms103
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001483.98
LogP ≤ 516.91
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze 1-bromo-4-isocyano-2-(trifluoromethyl)benzene;3-[4-isocyano-2-(trifluoromethyl)phenyl]pyridine;2-methyl-1,8-naphthyridine-3-carboxylic acid;2-methyl-N-[[4-pyridin-3-yl-3-(trifluoromethyl)phenyl]methyl]-1,8-naphthyridine-3-carboxamide;pyridin-3-ylboronic acid;[4-pyridin-3-yl-3-(trifluoromethyl)phenyl]methanamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-bromo-4-isocyano-2-(trifluoromethyl)benzene;3-[4-isocyano-2-(trifluoromethyl)phenyl]pyridine;2-methyl-1,8-naphthyridine-3-carboxylic acid;2-methyl-N-[[4-pyridin-3-yl-3-(trifluoromethyl)phenyl]methyl]-1,8-naphthyridine-3-carboxamide;pyridin-3-ylboronic acid;[4-pyridin-3-yl-3-(trifluoromethyl)phenyl]methanamine?
The IUPAC name of 1-bromo-4-isocyano-2-(trifluoromethyl)benzene;3-[4-isocyano-2-(trifluoromethyl)phenyl]pyridine;2-methyl-1,8-naphthyridine-3-carboxylic acid;2-methyl-N-[[4-pyridin-3-yl-3-(trifluoromethyl)phenyl]methyl]-1,8-naphthyridine-3-carboxamide;pyridin-3-ylboronic acid;[4-pyridin-3-yl-3-(trifluoromethyl)phenyl]methanamine (CID 161195664) is 1-bromo-4-isocyano-2-(trifluoromethyl)benzene;3-[4-isocyano-2-(trifluoromethyl)phenyl]pyridine;2-methyl-1,8-naphthyridine-3-carboxylic acid;2-methyl-N-[[4-pyridin-3-yl-3-(trifluoromethyl)phenyl]methyl]-1,8-naphthyridine-3-carboxamide;pyridin-3-ylboronic acid;[4-pyridin-3-yl-3-(trifluoromethyl)phenyl]methanamine.
What is the SMILES notation for 1-bromo-4-isocyano-2-(trifluoromethyl)benzene;3-[4-isocyano-2-(trifluoromethyl)phenyl]pyridine;2-methyl-1,8-naphthyridine-3-carboxylic acid;2-methyl-N-[[4-pyridin-3-yl-3-(trifluoromethyl)phenyl]methyl]-1,8-naphthyridine-3-carboxamide;pyridin-3-ylboronic acid;[4-pyridin-3-yl-3-(trifluoromethyl)phenyl]methanamine?
The canonical SMILES for 1-bromo-4-isocyano-2-(trifluoromethyl)benzene;3-[4-isocyano-2-(trifluoromethyl)phenyl]pyridine;2-methyl-1,8-naphthyridine-3-carboxylic acid;2-methyl-N-[[4-pyridin-3-yl-3-(trifluoromethyl)phenyl]methyl]-1,8-naphthyridine-3-carboxamide;pyridin-3-ylboronic acid;[4-pyridin-3-yl-3-(trifluoromethyl)phenyl]methanamine is Cc1nc2ncccc2cc1C(=O)NCc1ccc(-c2cccnc2)c(C(F)(F)F)c1.Cc1nc2ncccc2cc1C(=O)O.NCc1ccc(-c2cccnc2)c(C(F)(F)F)c1.OB(O)c1cccnc1.[C-]#[N+]c1ccc(-c2cccnc2)c(C(F)(F)F)c1.[C-]#[N+]c1ccc(Br)c(C(F)(F)F)c1.
What is the InChIKey of 1-bromo-4-isocyano-2-(trifluoromethyl)benzene;3-[4-isocyano-2-(trifluoromethyl)phenyl]pyridine;2-methyl-1,8-naphthyridine-3-carboxylic acid;2-methyl-N-[[4-pyridin-3-yl-3-(trifluoromethyl)phenyl]methyl]-1,8-naphthyridine-3-carboxamide;pyridin-3-ylboronic acid;[4-pyridin-3-yl-3-(trifluoromethyl)phenyl]methanamine?
The InChIKey is UUHOUGGBTCNYIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17F3N4O.C13H7F3N2.C13H11F3N2.C10H8N2O2.C8H3BrF3N.C5H6BNO2/c1-14-19(11-16-4-3-9-28-21(16)30-14)22(31)29-12-15-6-7-18(17-5-2-8-27-13-17)20(10-15)23(24,25)26;1-17-10-4-5-11(9-3-2-6-18-8-9)12(7-10)13(14,15)16;14-13(15,16)12-6-9(7-17)3-4-11(12)10-2-1-5-18-8-10;1-6-8(10(13)14)5-7-3-2-4-11-9(7)12-6;1-13-5-2-3-7(9)6(4-5)8(10,11)12;8-6(9)5-2-1-3-7-4-5/h2-11,13H,12H2,1H3,(H,29,31);2-8H;1-6,8H,7,17H2;2-5H,1H3,(H,13,14);2-4H;1-4,8-9H.
What are the key properties of 1-bromo-4-isocyano-2-(trifluoromethyl)benzene;3-[4-isocyano-2-(trifluoromethyl)phenyl]pyridine;2-methyl-1,8-naphthyridine-3-carboxylic acid;2-methyl-N-[[4-pyridin-3-yl-3-(trifluoromethyl)phenyl]methyl]-1,8-naphthyridine-3-carboxamide;pyridin-3-ylboronic acid;[4-pyridin-3-yl-3-(trifluoromethyl)phenyl]methanamine?
1-bromo-4-isocyano-2-(trifluoromethyl)benzene;3-[4-isocyano-2-(trifluoromethyl)phenyl]pyridine;2-methyl-1,8-naphthyridine-3-carboxylic acid;2-methyl-N-[[4-pyridin-3-yl-3-(trifluoromethyl)phenyl]methyl]-1,8-naphthyridine-3-carboxamide;pyridin-3-ylboronic acid;[4-pyridin-3-yl-3-(trifluoromethyl)phenyl]methanamine has a molecular weight of 1483.98 g/mol, XLogP of 16.91, 9 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-4-isocyano-2-(trifluoromethyl)benzene;3-[4-isocyano-2-(trifluoromethyl)phenyl]pyridine;2-methyl-1,8-naphthyridine-3-carboxylic acid;2-methyl-N-[[4-pyridin-3-yl-3-(trifluoromethyl)phenyl]methyl]-1,8-naphthyridine-3-carboxamide;pyridin-3-ylboronic acid;[4-pyridin-3-yl-3-(trifluoromethyl)phenyl]methanamine is sourced from PubChem (CID 161195664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).