2-(bromomethyl)-5-(trifluoromethyl)furan;[4-bromo-2-(trifluoromethyl)phenyl]methanamine;methane;methyl 2-[(5-bromo-3-pyridinyl)sulfonyl]acetate;2-methylnaphthalene-1-carboxylic acid

C35H33Br3F6N2O7S — CID 158032462

IUPAC2-(bromomethyl)-5-(trifluoromethyl)furan;[4-bromo-2-(trifluoromethyl)phenyl]methanamine;methane;methyl 2-[(5-bromo-3-pyridinyl)sulfonyl]acetate;2-methylnaphthalene-1-carboxylic acid
SMILESC.COC(=O)CS(=O)(=O)c1cncc(Br)c1.Cc1ccc2ccccc2c1C(=O)O.FC(F)(F)c1ccc(CBr)o1.NCc1ccc(Br)cc1C(F)(F)F
InChIInChI=1S/C12H10O2.C8H7BrF3N.C8H8BrNO4S.C6H4BrF3O.CH4/c1-8-6-7-9-4-2-3-5-10(9)11(8)12(13)14;9-6-2-1-5(4-13)7(3-6)8(10,11)12;1-14-8(11)5-15(12,13)7-2-6(9)3-10-4-7;7-3-4-1-2-5(11-4)6(8,9)10;/h2-7H,1H3,(H,13,14);1-3H,4,13H2;2-4H,5H2,1H3;1-2H,3H2;1H4
InChIKeyFHIOXSARYXZAGM-UHFFFAOYSA-N
MW979.42 g/mol
LogP10.39
Rot. Bonds6

About 2-(bromomethyl)-5-(trifluoromethyl)furan;[4-bromo-2-(trifluoromethyl)phenyl]methanamine;methane;methyl 2-[(5-bromo-3-pyridinyl)sulfonyl]acetate;2-methylnaphthalene-1-carboxylic acid

2-(bromomethyl)-5-(trifluoromethyl)furan;[4-bromo-2-(trifluoromethyl)phenyl]methanamine;methane;methyl 2-[(5-bromo-3-pyridinyl)sulfonyl]acetate;2-methylnaphthalene-1-carboxylic acid (PubChem CID 158032462) has the molecular formula C35H33Br3F6N2O7S and a molecular weight of 979.42 g/mol. Its IUPAC name is 2-(bromomethyl)-5-(trifluoromethyl)furan;[4-bromo-2-(trifluoromethyl)phenyl]methanamine;methane;methyl 2-[(5-bromo-3-pyridinyl)sulfonyl]acetate;2-methylnaphthalene-1-carboxylic acid.

Molecular Properties

Compound Name2-(bromomethyl)-5-(trifluoromethyl)furan;[4-bromo-2-(trifluoromethyl)phenyl]methanamine;methane;methyl 2-[(5-bromo-3-pyridinyl)sulfonyl]acetate;2-methylnaphthalene-1-carboxylic acid
PubChem CID158032462
Molecular FormulaC35H33Br3F6N2O7S
Molecular Weight979.42 g/mol
Exact Mass975.95
IUPAC Name2-(bromomethyl)-5-(trifluoromethyl)furan;[4-bromo-2-(trifluoromethyl)phenyl]methanamine;methane;methyl 2-[(5-bromo-3-pyridinyl)sulfonyl]acetate;2-methylnaphthalene-1-carboxylic acid
SMILESC.COC(=O)CS(=O)(=O)c1cncc(Br)c1.Cc1ccc2ccccc2c1C(=O)O.FC(F)(F)c1ccc(CBr)o1.NCc1ccc(Br)cc1C(F)(F)F
InChIInChI=1S/C12H10O2.C8H7BrF3N.C8H8BrNO4S.C6H4BrF3O.CH4/c1-8-6-7-9-4-2-3-5-10(9)11(8)12(13)14;9-6-2-1-5(4-13)7(3-6)8(10,11)12;1-14-8(11)5-15(12,13)7-2-6(9)3-10-4-7;7-3-4-1-2-5(11-4)6(8,9)10;/h2-7H,1H3,(H,13,14);1-3H,4,13H2;2-4H,5H2,1H3;1-2H,3H2;1H4
InChIKeyFHIOXSARYXZAGM-UHFFFAOYSA-N
XLogP10.39
TPSA149.79 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500979.42
LogP ≤ 510.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(bromomethyl)-5-(trifluoromethyl)furan;[4-bromo-2-(trifluoromethyl)phenyl]methanamine;methane;methyl 2-[(5-bromo-3-pyridinyl)sulfonyl]acetate;2-methylnaphthalene-1-carboxylic acid?
The IUPAC name of 2-(bromomethyl)-5-(trifluoromethyl)furan;[4-bromo-2-(trifluoromethyl)phenyl]methanamine;methane;methyl 2-[(5-bromo-3-pyridinyl)sulfonyl]acetate;2-methylnaphthalene-1-carboxylic acid (CID 158032462) is 2-(bromomethyl)-5-(trifluoromethyl)furan;[4-bromo-2-(trifluoromethyl)phenyl]methanamine;methane;methyl 2-[(5-bromo-3-pyridinyl)sulfonyl]acetate;2-methylnaphthalene-1-carboxylic acid.
What is the SMILES notation for 2-(bromomethyl)-5-(trifluoromethyl)furan;[4-bromo-2-(trifluoromethyl)phenyl]methanamine;methane;methyl 2-[(5-bromo-3-pyridinyl)sulfonyl]acetate;2-methylnaphthalene-1-carboxylic acid?
The canonical SMILES for 2-(bromomethyl)-5-(trifluoromethyl)furan;[4-bromo-2-(trifluoromethyl)phenyl]methanamine;methane;methyl 2-[(5-bromo-3-pyridinyl)sulfonyl]acetate;2-methylnaphthalene-1-carboxylic acid is C.COC(=O)CS(=O)(=O)c1cncc(Br)c1.Cc1ccc2ccccc2c1C(=O)O.FC(F)(F)c1ccc(CBr)o1.NCc1ccc(Br)cc1C(F)(F)F.
What is the InChIKey of 2-(bromomethyl)-5-(trifluoromethyl)furan;[4-bromo-2-(trifluoromethyl)phenyl]methanamine;methane;methyl 2-[(5-bromo-3-pyridinyl)sulfonyl]acetate;2-methylnaphthalene-1-carboxylic acid?
The InChIKey is FHIOXSARYXZAGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10O2.C8H7BrF3N.C8H8BrNO4S.C6H4BrF3O.CH4/c1-8-6-7-9-4-2-3-5-10(9)11(8)12(13)14;9-6-2-1-5(4-13)7(3-6)8(10,11)12;1-14-8(11)5-15(12,13)7-2-6(9)3-10-4-7;7-3-4-1-2-5(11-4)6(8,9)10;/h2-7H,1H3,(H,13,14);1-3H,4,13H2;2-4H,5H2,1H3;1-2H,3H2;1H4.
What are the key properties of 2-(bromomethyl)-5-(trifluoromethyl)furan;[4-bromo-2-(trifluoromethyl)phenyl]methanamine;methane;methyl 2-[(5-bromo-3-pyridinyl)sulfonyl]acetate;2-methylnaphthalene-1-carboxylic acid?
2-(bromomethyl)-5-(trifluoromethyl)furan;[4-bromo-2-(trifluoromethyl)phenyl]methanamine;methane;methyl 2-[(5-bromo-3-pyridinyl)sulfonyl]acetate;2-methylnaphthalene-1-carboxylic acid has a molecular weight of 979.42 g/mol, XLogP of 10.39, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(bromomethyl)-5-(trifluoromethyl)furan;[4-bromo-2-(trifluoromethyl)phenyl]methanamine;methane;methyl 2-[(5-bromo-3-pyridinyl)sulfonyl]acetate;2-methylnaphthalene-1-carboxylic acid is sourced from PubChem (CID 158032462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).