1-(4-bromo-2-fluorophenyl)-N,3,3-trimethylbutan-2-amine

C13H19BrFN — CID 62600037

IUPAC1-(4-bromo-2-fluorophenyl)-N,3,3-trimethylbutan-2-amine
SMILESCNC(Cc1ccc(Br)cc1F)C(C)(C)C
InChIInChI=1S/C13H19BrFN/c1-13(2,3)12(16-4)7-9-5-6-10(14)8-11(9)15/h5-6,8,12,16H,7H2,1-4H3
InChIKeyRRPQIDIPSVAQFS-UHFFFAOYSA-N
MW288.20 g/mol
LogP3.76
Rot. Bonds3

About 1-(4-bromo-2-fluorophenyl)-N,3,3-trimethylbutan-2-amine

1-(4-bromo-2-fluorophenyl)-N,3,3-trimethylbutan-2-amine (PubChem CID 62600037) has the molecular formula C13H19BrFN and a molecular weight of 288.20 g/mol. Its IUPAC name is 1-(4-bromo-2-fluorophenyl)-N,3,3-trimethylbutan-2-amine.

Molecular Properties

Compound Name1-(4-bromo-2-fluorophenyl)-N,3,3-trimethylbutan-2-amine
PubChem CID62600037
Molecular FormulaC13H19BrFN
Molecular Weight288.20 g/mol
Exact Mass287.07
IUPAC Name1-(4-bromo-2-fluorophenyl)-N,3,3-trimethylbutan-2-amine
SMILESCNC(Cc1ccc(Br)cc1F)C(C)(C)C
InChIInChI=1S/C13H19BrFN/c1-13(2,3)12(16-4)7-9-5-6-10(14)8-11(9)15/h5-6,8,12,16H,7H2,1-4H3
InChIKeyRRPQIDIPSVAQFS-UHFFFAOYSA-N
XLogP3.76
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.20
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

3-[(4-bromo-2-fluorophenyl)methyl]-N,4-dimethylpentan-2-amine
CID 62914728
1-(2-bromo-5-fluorophenyl)-N,3,3-trimethylbutan-2-amine
CID 62599843
1,2-bis(4-bromo-2-fluorophenyl)-N-methylethanamine
CID 114906489
1-(4-bromo-2-fluorophenyl)-2-N-ethyl-3-N,3-N,3-trimethylbutane-2,3-diamine
CID 79053023
1-(4-bromo-2-fluorophenyl)-N-methyl-3-methylsulfanylpropan-2-amine
CID 62694239
2-(4-bromo-2-fluorophenyl)-N-methyl-1-(2,4,6-trifluorophenyl)ethanamine
CID 115844618
3-(4-bromo-2-fluorophenyl)-1-N,1-N,2-N-trimethylpropane-1,2-diamine
CID 79093587
1-(5-bromo-2-nitrophenyl)-N,3,3-trimethylbutan-2-amine
CID 65342234
3-[(4-bromo-2-fluorophenyl)methylamino]-4,4-dimethylpentan-1-ol
CID 103949915
1-(4-bromo-2-fluorophenyl)-3-ethoxy-N-ethyl-3-methylpentan-2-amine
CID 116759011
2-(4-bromo-2-fluorophenyl)-N-methyl-1-(4-methylphenyl)ethanamine
CID 55095249
1-(4-bromo-2-fluorophenyl)-N-ethyl-3-methyl-3-pyrrolidin-1-ylbutan-2-amine
CID 79051277

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-2-fluorophenyl)-N,3,3-trimethylbutan-2-amine?
The IUPAC name of 1-(4-bromo-2-fluorophenyl)-N,3,3-trimethylbutan-2-amine (CID 62600037) is 1-(4-bromo-2-fluorophenyl)-N,3,3-trimethylbutan-2-amine.
What is the SMILES notation for 1-(4-bromo-2-fluorophenyl)-N,3,3-trimethylbutan-2-amine?
The canonical SMILES for 1-(4-bromo-2-fluorophenyl)-N,3,3-trimethylbutan-2-amine is CNC(Cc1ccc(Br)cc1F)C(C)(C)C.
What is the InChIKey of 1-(4-bromo-2-fluorophenyl)-N,3,3-trimethylbutan-2-amine?
The InChIKey is RRPQIDIPSVAQFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19BrFN/c1-13(2,3)12(16-4)7-9-5-6-10(14)8-11(9)15/h5-6,8,12,16H,7H2,1-4H3.
What are the key properties of 1-(4-bromo-2-fluorophenyl)-N,3,3-trimethylbutan-2-amine?
1-(4-bromo-2-fluorophenyl)-N,3,3-trimethylbutan-2-amine has a molecular weight of 288.20 g/mol, XLogP of 3.76, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-2-fluorophenyl)-N,3,3-trimethylbutan-2-amine is sourced from PubChem (CID 62600037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).