3-(4-bromophenoxy)-2-methylpropanal;4-nitro-3-(trifluoromethyl)aniline

C17H16BrF3N2O4 — CID 143036868

IUPAC3-(4-bromophenoxy)-2-methylpropanal;4-nitro-3-(trifluoromethyl)aniline
SMILESCC(C=O)COc1ccc(Br)cc1.Nc1ccc([N+](=O)[O-])c(C(F)(F)F)c1
InChIInChI=1S/C10H11BrO2.C7H5F3N2O2/c1-8(6-12)7-13-10-4-2-9(11)3-5-10;8-7(9,10)5-3-4(11)1-2-6(5)12(13)14/h2-6,8H,7H2,1H3;1-3H,11H2
InChIKeyZWSDMVMPAQRVLI-UHFFFAOYSA-N
MW449.22 g/mol
LogP4.86
Rot. Bonds5

About 3-(4-bromophenoxy)-2-methylpropanal;4-nitro-3-(trifluoromethyl)aniline

3-(4-bromophenoxy)-2-methylpropanal;4-nitro-3-(trifluoromethyl)aniline (PubChem CID 143036868) has the molecular formula C17H16BrF3N2O4 and a molecular weight of 449.22 g/mol. Its IUPAC name is 3-(4-bromophenoxy)-2-methylpropanal;4-nitro-3-(trifluoromethyl)aniline.

Molecular Properties

Compound Name3-(4-bromophenoxy)-2-methylpropanal;4-nitro-3-(trifluoromethyl)aniline
PubChem CID143036868
Molecular FormulaC17H16BrF3N2O4
Molecular Weight449.22 g/mol
Exact Mass448.02
IUPAC Name3-(4-bromophenoxy)-2-methylpropanal;4-nitro-3-(trifluoromethyl)aniline
SMILESCC(C=O)COc1ccc(Br)cc1.Nc1ccc([N+](=O)[O-])c(C(F)(F)F)c1
InChIInChI=1S/C10H11BrO2.C7H5F3N2O2/c1-8(6-12)7-13-10-4-2-9(11)3-5-10;8-7(9,10)5-3-4(11)1-2-6(5)12(13)14/h2-6,8H,7H2,1H3;1-3H,11H2
InChIKeyZWSDMVMPAQRVLI-UHFFFAOYSA-N
XLogP4.86
TPSA95.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.22
LogP ≤ 54.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-tert-butylaniline;4-nitro-3-(trifluoromethyl)aniline
CID 160819581
3-[4-nitro-3-(trifluoromethyl)phenoxy]propane-1,2-diol
CID 69454112
2-methyl-1-[4-nitro-3-(trifluoromethyl)phenoxy]propan-2-amine
CID 64536993
N-[2-[4-nitro-3-(trifluoromethyl)phenoxy]ethyl]propan-2-amine
CID 62348983
3-[4-amino-2-(trifluoromethyl)phenyl]-2-methylpropanal
CID 91884199
methyl-(2-methylpropoxy)-[4-nitro-3-(trifluoromethyl)phenoxy]-sulfanylidene-λ5-phosphane
CID 154137626
4-(cyclopropylmethoxy)-1-nitro-2-(trifluoromethyl)benzene
CID 22501934
N-[1-(4-bromophenyl)ethyl]-4-nitro-N-prop-2-enyl-3-(trifluoromethyl)aniline
CID 73174643
N-[(1R)-1-(4-bromophenyl)ethyl]-4-nitro-N-prop-2-enyl-3-(trifluoromethyl)aniline
CID 12001054
methyl (2R)-2-[4-nitro-3-(trifluoromethyl)phenyl]propanoate
CID 124507305
(2S)-2-hydroxy-N-[4-nitro-3-(trifluoromethyl)phenyl]-3-(4-propanoylphenoxy)propanamide
CID 142117354
4-nitro-3-[(4-nitrophenoxy)methyl]aniline
CID 101418307

Frequently Asked Questions

What is the IUPAC name of 3-(4-bromophenoxy)-2-methylpropanal;4-nitro-3-(trifluoromethyl)aniline?
The IUPAC name of 3-(4-bromophenoxy)-2-methylpropanal;4-nitro-3-(trifluoromethyl)aniline (CID 143036868) is 3-(4-bromophenoxy)-2-methylpropanal;4-nitro-3-(trifluoromethyl)aniline.
What is the SMILES notation for 3-(4-bromophenoxy)-2-methylpropanal;4-nitro-3-(trifluoromethyl)aniline?
The canonical SMILES for 3-(4-bromophenoxy)-2-methylpropanal;4-nitro-3-(trifluoromethyl)aniline is CC(C=O)COc1ccc(Br)cc1.Nc1ccc([N+](=O)[O-])c(C(F)(F)F)c1.
What is the InChIKey of 3-(4-bromophenoxy)-2-methylpropanal;4-nitro-3-(trifluoromethyl)aniline?
The InChIKey is ZWSDMVMPAQRVLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11BrO2.C7H5F3N2O2/c1-8(6-12)7-13-10-4-2-9(11)3-5-10;8-7(9,10)5-3-4(11)1-2-6(5)12(13)14/h2-6,8H,7H2,1H3;1-3H,11H2.
What are the key properties of 3-(4-bromophenoxy)-2-methylpropanal;4-nitro-3-(trifluoromethyl)aniline?
3-(4-bromophenoxy)-2-methylpropanal;4-nitro-3-(trifluoromethyl)aniline has a molecular weight of 449.22 g/mol, XLogP of 4.86, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromophenoxy)-2-methylpropanal;4-nitro-3-(trifluoromethyl)aniline is sourced from PubChem (CID 143036868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).