(4-bromo-2-methylphenyl)methanimine;6-bromo-1-[6-(trifluoromethyl)-2-pyridinyl]indazole;2-chloro-6-(trifluoromethyl)pyridine

C27H18Br2ClF6N5 — CID 158792863

IUPAC(4-bromo-2-methylphenyl)methanimine;6-bromo-1-[6-(trifluoromethyl)-2-pyridinyl]indazole;2-chloro-6-(trifluoromethyl)pyridine
SMILESFC(F)(F)c1cccc(-n2ncc3ccc(Br)cc32)n1.FC(F)(F)c1cccc(Cl)n1.[H]/N=C/c1ccc(Br)cc1C
InChIInChI=1S/C13H7BrF3N3.C8H8BrN.C6H3ClF3N/c14-9-5-4-8-7-18-20(10(8)6-9)12-3-1-2-11(19-12)13(15,16)17;1-6-4-8(9)3-2-7(6)5-10;7-5-3-1-2-4(11-5)6(8,9)10/h1-7H;2-5,10H,1H3;1-3H/b;10-5+;
InChIKeyISMNTXWWSOKPCB-ATWZUJJXSA-N
MW721.73 g/mol
LogP9.71
Rot. Bonds2

About (4-bromo-2-methylphenyl)methanimine;6-bromo-1-[6-(trifluoromethyl)-2-pyridinyl]indazole;2-chloro-6-(trifluoromethyl)pyridine

(4-bromo-2-methylphenyl)methanimine;6-bromo-1-[6-(trifluoromethyl)-2-pyridinyl]indazole;2-chloro-6-(trifluoromethyl)pyridine (PubChem CID 158792863) has the molecular formula C27H18Br2ClF6N5 and a molecular weight of 721.73 g/mol. Its IUPAC name is (4-bromo-2-methylphenyl)methanimine;6-bromo-1-[6-(trifluoromethyl)-2-pyridinyl]indazole;2-chloro-6-(trifluoromethyl)pyridine.

Molecular Properties

Compound Name(4-bromo-2-methylphenyl)methanimine;6-bromo-1-[6-(trifluoromethyl)-2-pyridinyl]indazole;2-chloro-6-(trifluoromethyl)pyridine
PubChem CID158792863
Molecular FormulaC27H18Br2ClF6N5
Molecular Weight721.73 g/mol
Exact Mass718.95
IUPAC Name(4-bromo-2-methylphenyl)methanimine;6-bromo-1-[6-(trifluoromethyl)-2-pyridinyl]indazole;2-chloro-6-(trifluoromethyl)pyridine
SMILESFC(F)(F)c1cccc(-n2ncc3ccc(Br)cc32)n1.FC(F)(F)c1cccc(Cl)n1.[H]/N=C/c1ccc(Br)cc1C
InChIInChI=1S/C13H7BrF3N3.C8H8BrN.C6H3ClF3N/c14-9-5-4-8-7-18-20(10(8)6-9)12-3-1-2-11(19-12)13(15,16)17;1-6-4-8(9)3-2-7(6)5-10;7-5-3-1-2-4(11-5)6(8,9)10/h1-7H;2-5,10H,1H3;1-3H/b;10-5+;
InChIKeyISMNTXWWSOKPCB-ATWZUJJXSA-N
XLogP9.71
TPSA67.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500721.73
LogP ≤ 59.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

6-[6-Chloro-4-(trifluoromethyl)pyridin-2-yl]-1-(6-methylpyridin-2-yl)indazole
CID 118664986
6-Bromo-1-[6-(difluoromethyl)pyridin-2-yl]indazole
CID 130246967
2-(3-Bromo-6-chloro-2-pyridinyl)-6-(trifluoromethyl)pyrazolo[4,3-c]pyridine
CID 150932240
6-bromo-1H-isoindole;6-bromo-1-[6-(trifluoromethyl)-2-pyridinyl]indazole;2-chloro-6-(trifluoromethyl)pyridine
CID 157525699
6-bromo-1H-isoindole;6-bromo-1-[4-(trifluoromethyl)pyrimidin-2-yl]indazole;2-chloro-4-(trifluoromethyl)pyrimidine
CID 161484346
5-Bromo-1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]indazole
CID 86164506
6-Bromo-1-[6-(trifluoromethyl)-2-pyridinyl]indazol-4-amine
CID 162574457
9-bromo-1-chloro-N-[(1-methyl-1H-pyrazol-3-yl)methyl]benzo[c]-1,6-naphthyridin-6-amine
CID 59375673
6-Bromo-1-(3-chloro-6-methyl-2-pyridinyl)-1h-indazole
CID 118664283
6-Bromo-4-chloro-1-(6-methyl-2-pyridinyl)-1H-indazole
CID 118670613
6-Bromo-4-chloro-1-(6-ethyl-2-pyridinyl)indazole
CID 130231677
6-Bromo-4-ethyl-1-(6-methyl-2-pyridinyl)indazole
CID 130231728

Frequently Asked Questions

What is the IUPAC name of (4-bromo-2-methylphenyl)methanimine;6-bromo-1-[6-(trifluoromethyl)-2-pyridinyl]indazole;2-chloro-6-(trifluoromethyl)pyridine?
The IUPAC name of (4-bromo-2-methylphenyl)methanimine;6-bromo-1-[6-(trifluoromethyl)-2-pyridinyl]indazole;2-chloro-6-(trifluoromethyl)pyridine (CID 158792863) is (4-bromo-2-methylphenyl)methanimine;6-bromo-1-[6-(trifluoromethyl)-2-pyridinyl]indazole;2-chloro-6-(trifluoromethyl)pyridine.
What is the SMILES notation for (4-bromo-2-methylphenyl)methanimine;6-bromo-1-[6-(trifluoromethyl)-2-pyridinyl]indazole;2-chloro-6-(trifluoromethyl)pyridine?
The canonical SMILES for (4-bromo-2-methylphenyl)methanimine;6-bromo-1-[6-(trifluoromethyl)-2-pyridinyl]indazole;2-chloro-6-(trifluoromethyl)pyridine is FC(F)(F)c1cccc(-n2ncc3ccc(Br)cc32)n1.FC(F)(F)c1cccc(Cl)n1.[H]/N=C/c1ccc(Br)cc1C.
What is the InChIKey of (4-bromo-2-methylphenyl)methanimine;6-bromo-1-[6-(trifluoromethyl)-2-pyridinyl]indazole;2-chloro-6-(trifluoromethyl)pyridine?
The InChIKey is ISMNTXWWSOKPCB-ATWZUJJXSA-N. The full InChI is InChI=1S/C13H7BrF3N3.C8H8BrN.C6H3ClF3N/c14-9-5-4-8-7-18-20(10(8)6-9)12-3-1-2-11(19-12)13(15,16)17;1-6-4-8(9)3-2-7(6)5-10;7-5-3-1-2-4(11-5)6(8,9)10/h1-7H;2-5,10H,1H3;1-3H/b;10-5+;.
What are the key properties of (4-bromo-2-methylphenyl)methanimine;6-bromo-1-[6-(trifluoromethyl)-2-pyridinyl]indazole;2-chloro-6-(trifluoromethyl)pyridine?
(4-bromo-2-methylphenyl)methanimine;6-bromo-1-[6-(trifluoromethyl)-2-pyridinyl]indazole;2-chloro-6-(trifluoromethyl)pyridine has a molecular weight of 721.73 g/mol, XLogP of 9.71, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-bromo-2-methylphenyl)methanimine;6-bromo-1-[6-(trifluoromethyl)-2-pyridinyl]indazole;2-chloro-6-(trifluoromethyl)pyridine is sourced from PubChem (CID 158792863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).