2-bromo-4-fluoro-1-methylbenzene;ethane;4-methylaniline

C16H21BrFN — CID 142152830

IUPAC2-bromo-4-fluoro-1-methylbenzene;ethane;4-methylaniline
SMILESCC.Cc1ccc(F)cc1Br.Cc1ccc(N)cc1
InChIInChI=1S/C7H6BrF.C7H9N.C2H6/c1-5-2-3-6(9)4-7(5)8;1-6-2-4-7(8)5-3-6;1-2/h2-4H,1H3;2-5H,8H2,1H3;1-2H3
InChIKeyMVGVOMAYJBMFSQ-UHFFFAOYSA-N
MW326.25 g/mol
LogP5.50
Rot. Bonds

About 2-bromo-4-fluoro-1-methylbenzene;ethane;4-methylaniline

2-bromo-4-fluoro-1-methylbenzene;ethane;4-methylaniline (PubChem CID 142152830) has the molecular formula C16H21BrFN and a molecular weight of 326.25 g/mol. Its IUPAC name is 2-bromo-4-fluoro-1-methylbenzene;ethane;4-methylaniline.

Molecular Properties

Compound Name2-bromo-4-fluoro-1-methylbenzene;ethane;4-methylaniline
PubChem CID142152830
Molecular FormulaC16H21BrFN
Molecular Weight326.25 g/mol
Exact Mass325.08
IUPAC Name2-bromo-4-fluoro-1-methylbenzene;ethane;4-methylaniline
SMILESCC.Cc1ccc(F)cc1Br.Cc1ccc(N)cc1
InChIInChI=1S/C7H6BrF.C7H9N.C2H6/c1-5-2-3-6(9)4-7(5)8;1-6-2-4-7(8)5-3-6;1-2/h2-4H,1H3;2-5H,8H2,1H3;1-2H3
InChIKeyMVGVOMAYJBMFSQ-UHFFFAOYSA-N
XLogP5.50
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500326.25
LogP ≤ 55.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

2-bromo-1,4-dimethylbenzene;ethane
CID 142028009
4-methylaniline;2,4,6-tribromoaniline
CID 67732885
ethane;4-(4-methylphenyl)aniline
CID 142892908
4-methylaniline;trihydrofluoride
CID 70169513
4-methylaniline trifluoride
CID 22627679
aniline;1,2-dibromo-4-fluorobenzene
CID 159235345
2-bromo-4-fluoro-1-methylbenzene;1,2-dibromo-3-(fluoromethyl)benzene
CID 91301407
(2,5-dibromo-4-methylphenyl)-(5-fluoro-2-methylphenyl)methanamine
CID 81473098
3-[(2-bromo-4-fluorophenyl)methylsulfinyl]-4-methylaniline
CID 81191015
4-(4-amino-3-methylphenyl)-2-methylaniline;carbanide;ethane;4-methylaniline;yttrium
CID 159328687
ethane;4-methylaniline;molecular hydrogen;hydrate
CID 144555420
(2-bromo-4-fluorophenyl)-(2,5-dimethylphenyl)methanone
CID 43337277

Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-fluoro-1-methylbenzene;ethane;4-methylaniline?
The IUPAC name of 2-bromo-4-fluoro-1-methylbenzene;ethane;4-methylaniline (CID 142152830) is 2-bromo-4-fluoro-1-methylbenzene;ethane;4-methylaniline.
What is the SMILES notation for 2-bromo-4-fluoro-1-methylbenzene;ethane;4-methylaniline?
The canonical SMILES for 2-bromo-4-fluoro-1-methylbenzene;ethane;4-methylaniline is CC.Cc1ccc(F)cc1Br.Cc1ccc(N)cc1.
What is the InChIKey of 2-bromo-4-fluoro-1-methylbenzene;ethane;4-methylaniline?
The InChIKey is MVGVOMAYJBMFSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6BrF.C7H9N.C2H6/c1-5-2-3-6(9)4-7(5)8;1-6-2-4-7(8)5-3-6;1-2/h2-4H,1H3;2-5H,8H2,1H3;1-2H3.
What are the key properties of 2-bromo-4-fluoro-1-methylbenzene;ethane;4-methylaniline?
2-bromo-4-fluoro-1-methylbenzene;ethane;4-methylaniline has a molecular weight of 326.25 g/mol, XLogP of 5.50, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4-fluoro-1-methylbenzene;ethane;4-methylaniline is sourced from PubChem (CID 142152830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).