4-bromo-2-fluoro-5-methyl-3-propan-2-ylaniline

C10H13BrFN — CID 176725034

IUPAC4-bromo-2-fluoro-5-methyl-3-propan-2-ylaniline
SMILESCc1cc(N)c(F)c(C(C)C)c1Br
InChIInChI=1S/C10H13BrFN/c1-5(2)8-9(11)6(3)4-7(13)10(8)12/h4-5H,13H2,1-3H3
InChIKeyRDOJHNZGYGADJH-UHFFFAOYSA-N
MW246.12 g/mol
LogP3.60
Rot. Bonds1

About 4-bromo-2-fluoro-5-methyl-3-propan-2-ylaniline

4-bromo-2-fluoro-5-methyl-3-propan-2-ylaniline (PubChem CID 176725034) has the molecular formula C10H13BrFN and a molecular weight of 246.12 g/mol. Its IUPAC name is 4-bromo-2-fluoro-5-methyl-3-propan-2-ylaniline.

Molecular Properties

Compound Name4-bromo-2-fluoro-5-methyl-3-propan-2-ylaniline
PubChem CID176725034
Molecular FormulaC10H13BrFN
Molecular Weight246.12 g/mol
Exact Mass245.02
IUPAC Name4-bromo-2-fluoro-5-methyl-3-propan-2-ylaniline
SMILESCc1cc(N)c(F)c(C(C)C)c1Br
InChIInChI=1S/C10H13BrFN/c1-5(2)8-9(11)6(3)4-7(13)10(8)12/h4-5H,13H2,1-3H3
InChIKeyRDOJHNZGYGADJH-UHFFFAOYSA-N
XLogP3.60
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.12
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

4-fluoro-5-methyl-2-propan-2-ylaniline
CID 126643926
4-chloro-5-methyl-3-propan-2-ylbenzene-1,2-diamine
CID 121227401
3-bromo-4-methylsulfanyl-2-propan-2-ylaniline
CID 67572445
1-(4-bromo-3-fluoro-5-methylphenyl)ethanamine
CID 129130079
2-bromo-6-fluoro-4-methyl-3-propan-2-ylpyridine
CID 153298254
4-bromo-2-fluoro-5-methylaniline;ethane
CID 177009828
5-amino-2-bromo-3,6-dimethylphenol
CID 84784556
6-bromo-2,5,7-trimethyl-3-propan-2-ylquinolin-4-amine
CID 107578725
3-bromo-2,4-difluoro-6-methylaniline;hydrochloride
CID 178161006
2-methyl-5-methylsulfanylbenzene-1,4-diamine;dihydrochloride
CID 19431152
2-(4-bromo-3,5-dimethylphenoxy)-4-fluoroaniline
CID 107722631
2-amino-3-bromo-6-fluoro-4-methylphenol
CID 84685280

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-fluoro-5-methyl-3-propan-2-ylaniline?
The IUPAC name of 4-bromo-2-fluoro-5-methyl-3-propan-2-ylaniline (CID 176725034) is 4-bromo-2-fluoro-5-methyl-3-propan-2-ylaniline.
What is the SMILES notation for 4-bromo-2-fluoro-5-methyl-3-propan-2-ylaniline?
The canonical SMILES for 4-bromo-2-fluoro-5-methyl-3-propan-2-ylaniline is Cc1cc(N)c(F)c(C(C)C)c1Br.
What is the InChIKey of 4-bromo-2-fluoro-5-methyl-3-propan-2-ylaniline?
The InChIKey is RDOJHNZGYGADJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13BrFN/c1-5(2)8-9(11)6(3)4-7(13)10(8)12/h4-5H,13H2,1-3H3.
What are the key properties of 4-bromo-2-fluoro-5-methyl-3-propan-2-ylaniline?
4-bromo-2-fluoro-5-methyl-3-propan-2-ylaniline has a molecular weight of 246.12 g/mol, XLogP of 3.60, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-fluoro-5-methyl-3-propan-2-ylaniline is sourced from PubChem (CID 176725034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).