(4-bromo-2-ethylphenyl)methanamine;2-(bromomethyl)-5-(trifluoromethyl)furan;ethyl 2-(5-bromo-3-pyridinyl)-2-methylpropanoate;2-methylnaphthalene-1-carbonyl chloride;hydrochloride

C38H40Br3Cl2F3N2O4 — CID 159938559

IUPAC(4-bromo-2-ethylphenyl)methanamine;2-(bromomethyl)-5-(trifluoromethyl)furan;ethyl 2-(5-bromo-3-pyridinyl)-2-methylpropanoate;2-methylnaphthalene-1-carbonyl chloride;hydrochloride
SMILESCCOC(=O)C(C)(C)c1cncc(Br)c1.CCc1cc(Br)ccc1CN.Cc1ccc2ccccc2c1C(=O)Cl.Cl.FC(F)(F)c1ccc(CBr)o1
InChIInChI=1S/C12H9ClO.C11H14BrNO2.C9H12BrN.C6H4BrF3O.ClH/c1-8-6-7-9-4-2-3-5-10(9)11(8)12(13)14;1-4-15-10(14)11(2,3)8-5-9(12)7-13-6-8;1-2-7-5-9(10)4-3-8(7)6-11;7-3-4-1-2-5(11-4)6(8,9)10;/h2-7H,1H3;5-7H,4H2,1-3H3;3-5H,2,6,11H2,1H3;1-2H,3H2;1H
InChIKeyVTSGGSFMBVIRQS-UHFFFAOYSA-N
MW956.36 g/mol
LogP12.30
Rot. Bonds7

About (4-bromo-2-ethylphenyl)methanamine;2-(bromomethyl)-5-(trifluoromethyl)furan;ethyl 2-(5-bromo-3-pyridinyl)-2-methylpropanoate;2-methylnaphthalene-1-carbonyl chloride;hydrochloride

(4-bromo-2-ethylphenyl)methanamine;2-(bromomethyl)-5-(trifluoromethyl)furan;ethyl 2-(5-bromo-3-pyridinyl)-2-methylpropanoate;2-methylnaphthalene-1-carbonyl chloride;hydrochloride (PubChem CID 159938559) has the molecular formula C38H40Br3Cl2F3N2O4 and a molecular weight of 956.36 g/mol. Its IUPAC name is (4-bromo-2-ethylphenyl)methanamine;2-(bromomethyl)-5-(trifluoromethyl)furan;ethyl 2-(5-bromo-3-pyridinyl)-2-methylpropanoate;2-methylnaphthalene-1-carbonyl chloride;hydrochloride.

Molecular Properties

Compound Name(4-bromo-2-ethylphenyl)methanamine;2-(bromomethyl)-5-(trifluoromethyl)furan;ethyl 2-(5-bromo-3-pyridinyl)-2-methylpropanoate;2-methylnaphthalene-1-carbonyl chloride;hydrochloride
PubChem CID159938559
Molecular FormulaC38H40Br3Cl2F3N2O4
Molecular Weight956.36 g/mol
Exact Mass951.99
IUPAC Name(4-bromo-2-ethylphenyl)methanamine;2-(bromomethyl)-5-(trifluoromethyl)furan;ethyl 2-(5-bromo-3-pyridinyl)-2-methylpropanoate;2-methylnaphthalene-1-carbonyl chloride;hydrochloride
SMILESCCOC(=O)C(C)(C)c1cncc(Br)c1.CCc1cc(Br)ccc1CN.Cc1ccc2ccccc2c1C(=O)Cl.Cl.FC(F)(F)c1ccc(CBr)o1
InChIInChI=1S/C12H9ClO.C11H14BrNO2.C9H12BrN.C6H4BrF3O.ClH/c1-8-6-7-9-4-2-3-5-10(9)11(8)12(13)14;1-4-15-10(14)11(2,3)8-5-9(12)7-13-6-8;1-2-7-5-9(10)4-3-8(7)6-11;7-3-4-1-2-5(11-4)6(8,9)10;/h2-7H,1H3;5-7H,4H2,1-3H3;3-5H,2,6,11H2,1H3;1-2H,3H2;1H
InChIKeyVTSGGSFMBVIRQS-UHFFFAOYSA-N
XLogP12.30
TPSA95.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500956.36
LogP ≤ 512.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (4-bromo-2-ethylphenyl)methanamine;2-(bromomethyl)-5-(trifluoromethyl)furan;ethyl 2-(5-bromo-3-pyridinyl)-2-methylpropanoate;2-methylnaphthalene-1-carbonyl chloride;hydrochloride with MolForge

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Related Compounds

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
ethyl 2-(5-bromo-3-pyridinyl)-2-methylpropanoate
CID 71742853
methyl 2-methyl-2-[3-[5-[[(2-methylnaphthalene-1-carbonyl)-[[5-(trifluoromethyl)furan-2-yl]methyl]amino]methyl]-1,3-thiazol-2-yl]phenyl]propanoate
CID 146553534
ethyl 2-[4-(aminomethyl)-3-(hydroxymethyl)phenyl]-2-methylpropanoate
CID 175319480
ethane;ethyl 2-(4-bromophenyl)-2-methylpropanoate
CID 144556613
(4-bromo-2-ethylphenyl)methanamine;ethane
CID 143720701
2-[3-[4-[[(2-ethylnaphthalen-1-yl)methyl-[[5-(trifluoromethyl)furan-2-yl]methyl]amino]methyl]phenyl]phenyl]-2-methylpropanoic acid
CID 146553349
ethyl 2-[3-fluoro-2-(hydroxymethyl)-5-[4-[[(2-methylnaphthalen-1-yl)methyl-[[5-(trifluoromethyl)furan-2-yl]methyl]amino]methyl]phenyl]phenyl]sulfonylacetate
CID 146553865
(5-bromo-2-chlorophenyl)-(2-methylnaphthalen-1-yl)methanone
CID 81430855
N-[[2-chloro-4-(3-methylsulfonylphenyl)phenyl]methyl]-2-methyl-N-[[5-(trifluoromethyl)furan-2-yl]methyl]naphthalene-1-carboxamide
CID 154647143
ethyl 2-(3-chloro-4-methylphenyl)-2-methylpropanoate
CID 105426730
1-(4-bromo-3-methoxyphenyl)-N-[(2-methylnaphthalen-1-yl)methyl]-N-[[5-(trifluoromethyl)furan-2-yl]methyl]methanamine
CID 146553866

Frequently Asked Questions

What is the IUPAC name of (4-bromo-2-ethylphenyl)methanamine;2-(bromomethyl)-5-(trifluoromethyl)furan;ethyl 2-(5-bromo-3-pyridinyl)-2-methylpropanoate;2-methylnaphthalene-1-carbonyl chloride;hydrochloride?
The IUPAC name of (4-bromo-2-ethylphenyl)methanamine;2-(bromomethyl)-5-(trifluoromethyl)furan;ethyl 2-(5-bromo-3-pyridinyl)-2-methylpropanoate;2-methylnaphthalene-1-carbonyl chloride;hydrochloride (CID 159938559) is (4-bromo-2-ethylphenyl)methanamine;2-(bromomethyl)-5-(trifluoromethyl)furan;ethyl 2-(5-bromo-3-pyridinyl)-2-methylpropanoate;2-methylnaphthalene-1-carbonyl chloride;hydrochloride.
What is the SMILES notation for (4-bromo-2-ethylphenyl)methanamine;2-(bromomethyl)-5-(trifluoromethyl)furan;ethyl 2-(5-bromo-3-pyridinyl)-2-methylpropanoate;2-methylnaphthalene-1-carbonyl chloride;hydrochloride?
The canonical SMILES for (4-bromo-2-ethylphenyl)methanamine;2-(bromomethyl)-5-(trifluoromethyl)furan;ethyl 2-(5-bromo-3-pyridinyl)-2-methylpropanoate;2-methylnaphthalene-1-carbonyl chloride;hydrochloride is CCOC(=O)C(C)(C)c1cncc(Br)c1.CCc1cc(Br)ccc1CN.Cc1ccc2ccccc2c1C(=O)Cl.Cl.FC(F)(F)c1ccc(CBr)o1.
What is the InChIKey of (4-bromo-2-ethylphenyl)methanamine;2-(bromomethyl)-5-(trifluoromethyl)furan;ethyl 2-(5-bromo-3-pyridinyl)-2-methylpropanoate;2-methylnaphthalene-1-carbonyl chloride;hydrochloride?
The InChIKey is VTSGGSFMBVIRQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9ClO.C11H14BrNO2.C9H12BrN.C6H4BrF3O.ClH/c1-8-6-7-9-4-2-3-5-10(9)11(8)12(13)14;1-4-15-10(14)11(2,3)8-5-9(12)7-13-6-8;1-2-7-5-9(10)4-3-8(7)6-11;7-3-4-1-2-5(11-4)6(8,9)10;/h2-7H,1H3;5-7H,4H2,1-3H3;3-5H,2,6,11H2,1H3;1-2H,3H2;1H.
What are the key properties of (4-bromo-2-ethylphenyl)methanamine;2-(bromomethyl)-5-(trifluoromethyl)furan;ethyl 2-(5-bromo-3-pyridinyl)-2-methylpropanoate;2-methylnaphthalene-1-carbonyl chloride;hydrochloride?
(4-bromo-2-ethylphenyl)methanamine;2-(bromomethyl)-5-(trifluoromethyl)furan;ethyl 2-(5-bromo-3-pyridinyl)-2-methylpropanoate;2-methylnaphthalene-1-carbonyl chloride;hydrochloride has a molecular weight of 956.36 g/mol, XLogP of 12.30, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-bromo-2-ethylphenyl)methanamine;2-(bromomethyl)-5-(trifluoromethyl)furan;ethyl 2-(5-bromo-3-pyridinyl)-2-methylpropanoate;2-methylnaphthalene-1-carbonyl chloride;hydrochloride is sourced from PubChem (CID 159938559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).